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 2vj1_1_B DATA FIRST_RESID 2 DATA SEQUENCE GFRKMAFPSG KVEGCMVQVT CGTTTLNGLW LDDTVYCPRH VICTAEDMLN DATA SEQUENCE PNYEDLLIRK SNHSFLVQAG NVQLRVIGHS MQNCLLRLKV DTSNPKTPKY DATA SEQUENCE KFVRIQPGQT FSVLACYNGS PSGVYQCAMR PNHTIKGSFL NGSCGSVGFN DATA SEQUENCE IDYDCVSFCY MHHMELPTGV HAGTDLEGKF YGPFVDRQTA QAAGTDTTIT DATA SEQUENCE LNVLAWLYAA VINGDRWFLN RFTTTLNDFN LVAMKYNYEP LTQDHVDILG DATA SEQUENCE PLSAQTGIAV LDMCAALKEL LQNGMNGRTI LGSTILEDEF TPFDVVRQCS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 2 G C 0.000 174.796 174.900 -0.173 0.000 0.946 2 G CA 0.000 44.810 45.100 -0.484 0.000 0.502 3 F N 1.445 121.365 119.950 -0.050 0.000 2.179 3 F HA 0.455 4.980 4.527 -0.003 0.000 0.292 3 F C 1.119 177.024 175.800 0.174 0.000 1.089 3 F CA 0.696 58.739 58.000 0.071 0.000 1.295 3 F CB 0.380 39.404 39.000 0.040 0.000 1.041 3 F HN -0.157 nan 8.300 nan 0.000 0.487 4 R N 2.175 122.810 120.500 0.226 0.000 2.393 4 R HA 0.253 4.582 4.340 -0.018 0.000 0.310 4 R C -0.552 175.911 176.300 0.271 0.000 0.968 4 R CA -0.643 55.552 56.100 0.158 0.000 0.867 4 R CB 1.268 31.686 30.300 0.196 0.000 1.124 4 R HN 0.136 nan 8.270 nan 0.000 0.450 5 K N 3.010 123.482 120.400 0.120 0.000 2.379 5 K HA 0.116 4.425 4.320 -0.018 0.000 0.284 5 K C 0.068 176.621 176.600 -0.078 0.000 1.044 5 K CA 0.246 56.475 56.287 -0.096 0.000 0.974 5 K CB 0.729 33.035 32.500 -0.322 0.000 0.962 5 K HN 0.331 nan 8.250 nan 0.000 0.474 6 M N 2.442 121.981 119.600 -0.102 0.000 2.311 6 M HA 0.287 4.756 4.480 -0.018 0.000 0.325 6 M C -0.779 175.374 176.300 -0.245 0.000 1.061 6 M CA -0.278 54.946 55.300 -0.126 0.000 0.957 6 M CB 1.774 34.312 32.600 -0.103 0.000 1.646 6 M HN 0.700 nan 8.290 nan 0.000 0.434 7 A N 3.464 126.163 122.820 -0.202 0.000 2.286 7 A HA 0.684 4.993 4.320 -0.018 0.000 0.286 7 A C -0.844 176.597 177.584 -0.239 0.000 1.097 7 A CA -0.445 51.450 52.037 -0.236 0.000 0.821 7 A CB 0.307 19.235 19.000 -0.120 0.000 1.076 7 A HN 0.723 nan 8.150 nan 0.000 0.490 8 F N 0.798 120.707 119.950 -0.068 0.000 2.506 8 F HA 0.331 4.848 4.527 -0.017 0.000 0.351 8 F C -1.649 174.234 175.800 0.138 0.000 1.136 8 F CA -1.311 56.717 58.000 0.046 0.000 1.298 8 F CB 0.044 39.098 39.000 0.090 0.000 1.145 8 F HN 0.298 nan 8.300 nan 0.000 0.593 9 P HA 0.032 nan 4.420 nan 0.000 0.268 9 P C 0.067 177.548 177.300 0.300 0.000 1.204 9 P CA 0.125 63.369 63.100 0.240 0.000 0.768 9 P CB 0.620 32.425 31.700 0.174 0.000 0.842 10 S N 0.887 116.733 115.700 0.243 0.000 2.556 10 S HA 0.101 4.560 4.470 -0.018 0.000 0.216 10 S C 1.940 176.569 174.600 0.048 0.000 0.970 10 S CA 0.316 58.644 58.200 0.214 0.000 0.912 10 S CB -0.679 62.679 63.200 0.263 0.000 0.790 10 S HN 0.468 nan 8.310 nan 0.000 0.504 11 G N 2.591 111.423 108.800 0.053 0.000 2.440 11 G HA2 -0.181 3.768 3.960 -0.018 0.000 0.218 11 G HA3 -0.181 3.768 3.960 -0.018 0.000 0.218 11 G C 1.467 176.356 174.900 -0.017 0.000 1.154 11 G CA 0.657 45.771 45.100 0.024 0.000 0.767 11 G HN 0.553 nan 8.290 nan 0.000 0.552 12 K N -0.270 120.103 120.400 -0.044 0.000 2.209 12 K HA 0.001 4.310 4.320 -0.018 0.000 0.204 12 K C 2.435 178.973 176.600 -0.103 0.000 1.048 12 K CA 0.907 57.151 56.287 -0.073 0.000 0.940 12 K CB -0.028 32.420 32.500 -0.087 0.000 0.729 12 K HN 0.283 nan 8.250 nan 0.000 0.451 13 V N 0.891 120.688 119.914 -0.195 0.000 2.599 13 V HA -0.116 3.992 4.120 -0.018 0.000 0.245 13 V C 1.718 177.775 176.094 -0.062 0.000 1.046 13 V CA 1.191 63.378 62.300 -0.188 0.000 1.065 13 V CB -0.225 31.246 31.823 -0.588 0.000 0.703 13 V HN 0.256 nan 8.190 nan 0.000 0.464 14 E N 1.074 121.253 120.200 -0.035 0.000 2.114 14 E HA -0.232 4.107 4.350 -0.018 0.000 0.199 14 E C 2.123 178.738 176.600 0.026 0.000 1.008 14 E CA 1.517 57.928 56.400 0.019 0.000 0.810 14 E CB -0.461 29.259 29.700 0.034 0.000 0.739 14 E HN 0.626 nan 8.360 nan 0.000 0.456 15 G N -0.543 108.259 108.800 0.003 0.000 2.776 15 G HA2 -0.152 3.797 3.960 -0.018 0.000 0.209 15 G HA3 -0.152 3.797 3.960 -0.018 0.000 0.209 15 G C 0.996 175.886 174.900 -0.016 0.000 1.145 15 G CA 0.309 45.407 45.100 -0.004 0.000 0.791 15 G HN 0.277 nan 8.290 nan 0.000 0.530 16 C N 0.149 119.453 119.300 0.008 0.000 3.336 16 C HA 0.466 4.915 4.460 -0.018 0.000 0.291 16 C C 0.385 175.433 174.990 0.097 0.000 1.363 16 C CA -0.708 58.318 59.018 0.013 0.000 1.737 16 C CB -0.559 27.161 27.740 -0.033 0.000 2.274 16 C HN 0.248 nan 8.230 nan 0.000 0.663 17 M N 2.132 121.791 119.600 0.097 0.000 2.264 17 M HA 0.590 5.059 4.480 -0.018 0.000 0.352 17 M C -0.193 176.174 176.300 0.111 0.000 1.173 17 M CA -0.039 55.313 55.300 0.086 0.000 1.075 17 M CB 0.998 33.638 32.600 0.066 0.000 1.621 17 M HN 0.160 nan 8.290 nan 0.000 0.457 18 V N 0.961 120.917 119.914 0.069 0.000 3.181 18 V HA 0.646 4.755 4.120 -0.018 0.000 0.308 18 V C -1.140 174.941 176.094 -0.022 0.000 1.214 18 V CA -1.013 61.302 62.300 0.025 0.000 1.053 18 V CB 2.123 33.928 31.823 -0.029 0.000 1.069 18 V HN 0.887 nan 8.190 nan 0.000 0.441 19 Q N 0.627 120.398 119.800 -0.048 0.000 2.245 19 Q HA 0.786 5.115 4.340 -0.018 0.000 0.256 19 Q C -1.696 174.256 176.000 -0.079 0.000 0.942 19 Q CA -0.644 55.121 55.803 -0.063 0.000 0.896 19 Q CB 2.076 30.780 28.738 -0.055 0.000 1.272 19 Q HN 0.815 nan 8.270 nan 0.000 0.442 20 V N 3.071 122.939 119.914 -0.076 0.000 2.577 20 V HA 0.462 4.571 4.120 -0.018 0.000 0.303 20 V C -0.834 175.243 176.094 -0.028 0.000 1.042 20 V CA -0.592 61.673 62.300 -0.059 0.000 0.872 20 V CB 2.203 33.973 31.823 -0.089 0.000 0.998 20 V HN 0.876 nan 8.190 nan 0.000 0.423 21 T N 3.286 117.846 114.554 0.009 0.000 2.861 21 T HA 0.511 4.850 4.350 -0.018 0.000 0.287 21 T C -1.027 173.695 174.700 0.036 0.000 1.003 21 T CA -0.378 61.726 62.100 0.006 0.000 0.977 21 T CB 1.502 70.359 68.868 -0.018 0.000 0.996 21 T HN 0.697 nan 8.240 nan 0.000 0.448 22 C N 3.199 122.504 119.300 0.008 0.000 2.505 22 C HA 0.715 5.163 4.460 -0.018 0.000 0.342 22 C C 1.280 176.237 174.990 -0.054 0.000 1.121 22 C CA 0.766 59.756 59.018 -0.047 0.000 1.306 22 C CB -0.422 27.320 27.740 0.004 0.000 1.897 22 C HN 1.274 nan 8.230 nan 0.000 0.446 23 G N 5.014 113.765 108.800 -0.082 0.000 2.602 23 G HA2 -0.287 3.662 3.960 -0.018 0.000 0.310 23 G HA3 -0.287 3.662 3.960 -0.018 0.000 0.310 23 G C 0.655 175.533 174.900 -0.036 0.000 1.183 23 G CA 1.014 46.078 45.100 -0.059 0.000 0.979 23 G HN 1.351 nan 8.290 nan 0.000 0.545 24 T N -0.967 113.573 114.554 -0.023 0.000 3.176 24 T HA 0.516 4.855 4.350 -0.018 0.000 0.263 24 T C 0.415 175.111 174.700 -0.006 0.000 1.021 24 T CA 0.939 63.031 62.100 -0.013 0.000 0.905 24 T CB 0.510 69.374 68.868 -0.008 0.000 1.057 24 T HN 0.642 nan 8.240 nan 0.000 0.558 25 T N 2.989 117.541 114.554 -0.003 0.000 2.744 25 T HA 0.505 4.844 4.350 -0.018 0.000 0.291 25 T C -0.266 174.427 174.700 -0.012 0.000 0.957 25 T CA -0.197 61.907 62.100 0.008 0.000 1.002 25 T CB 1.237 70.125 68.868 0.033 0.000 0.919 25 T HN 0.136 nan 8.240 nan 0.000 0.468 26 T N 4.782 119.316 114.554 -0.033 0.000 2.848 26 T HA 0.708 5.047 4.350 -0.018 0.000 0.285 26 T C -0.712 173.933 174.700 -0.092 0.000 0.995 26 T CA -0.661 61.400 62.100 -0.065 0.000 0.970 26 T CB 0.829 69.647 68.868 -0.085 0.000 0.976 26 T HN 0.477 nan 8.240 nan 0.000 0.441 27 L N 0.940 122.103 121.223 -0.099 0.000 2.485 27 L HA 0.727 5.056 4.340 -0.018 0.000 0.245 27 L C -0.707 176.100 176.870 -0.106 0.000 1.137 27 L CA -1.287 53.485 54.840 -0.113 0.000 0.954 27 L CB 0.623 42.614 42.059 -0.113 0.000 1.560 27 L HN 0.262 nan 8.230 nan 0.000 0.403 28 N N -0.007 118.638 118.700 -0.090 0.000 2.518 28 N HA 0.631 5.360 4.740 -0.018 0.000 0.283 28 N C -0.463 174.995 175.510 -0.086 0.000 1.119 28 N CA 0.144 53.156 53.050 -0.064 0.000 0.983 28 N CB 1.729 40.205 38.487 -0.019 0.000 1.139 28 N HN 0.954 nan 8.380 nan 0.000 0.465 29 G N 0.120 108.880 108.800 -0.066 0.000 2.569 29 G HA2 0.574 4.523 3.960 -0.018 0.000 0.300 29 G HA3 0.574 4.523 3.960 -0.018 0.000 0.300 29 G C -1.424 173.465 174.900 -0.018 0.000 1.269 29 G CA -0.439 44.621 45.100 -0.067 0.000 0.959 29 G HN 0.396 nan 8.290 nan 0.000 0.478 30 L N 0.765 121.988 121.223 -0.001 0.000 2.319 30 L HA 0.691 5.020 4.340 -0.018 0.000 0.281 30 L C -1.436 175.522 176.870 0.146 0.000 1.005 30 L CA -0.924 53.918 54.840 0.003 0.000 0.828 30 L CB 1.362 43.313 42.059 -0.180 0.000 1.227 30 L HN 0.580 nan 8.230 nan 0.000 0.415 31 W N 7.935 129.192 121.300 -0.072 0.000 2.283 31 W HA 0.594 5.243 4.660 -0.019 0.000 0.317 31 W C -1.892 174.593 176.519 -0.057 0.000 1.042 31 W CA -1.335 55.977 57.345 -0.055 0.000 1.348 31 W CB 0.687 30.113 29.460 -0.056 0.000 1.216 31 W HN 0.365 nan 8.180 nan 0.000 0.404 32 L N 8.701 129.968 121.223 0.074 0.000 2.342 32 L HA 0.235 4.564 4.340 -0.018 0.000 0.276 32 L C 0.475 177.340 176.870 -0.009 0.000 0.997 32 L CA -0.661 54.113 54.840 -0.111 0.000 0.838 32 L CB 1.308 43.217 42.059 -0.251 0.000 1.224 32 L HN 0.506 nan 8.230 nan 0.000 0.416 33 D N 1.848 122.168 120.400 -0.132 0.000 3.685 33 D HA -0.285 4.344 4.640 -0.018 0.000 0.152 33 D C 0.413 176.769 176.300 0.092 0.000 0.966 33 D CA 2.201 56.175 54.000 -0.043 0.000 1.085 33 D CB -0.180 40.657 40.800 0.061 0.000 0.521 33 D HN 0.905 nan 8.370 nan 0.000 0.543 34 D N 0.373 120.866 120.400 0.156 0.000 2.342 34 D HA 0.162 4.791 4.640 -0.018 0.000 0.221 34 D C -0.076 176.315 176.300 0.152 0.000 1.101 34 D CA 0.207 54.331 54.000 0.208 0.000 0.837 34 D CB 0.040 40.905 40.800 0.109 0.000 0.938 34 D HN 0.126 nan 8.370 nan 0.000 0.508 35 T N -0.423 114.224 114.554 0.155 0.000 2.876 35 T HA 0.529 4.868 4.350 -0.018 0.000 0.289 35 T C -0.598 174.067 174.700 -0.058 0.000 1.014 35 T CA -0.727 61.334 62.100 -0.065 0.000 0.986 35 T CB 2.544 71.283 68.868 -0.215 0.000 1.021 35 T HN -0.177 nan 8.240 nan 0.000 0.458 36 V N 3.430 123.192 119.914 -0.253 0.000 2.378 36 V HA 0.380 4.489 4.120 -0.018 0.000 0.288 36 V C -1.213 174.649 176.094 -0.386 0.000 1.016 36 V CA -0.946 61.229 62.300 -0.209 0.000 0.840 36 V CB 0.496 32.194 31.823 -0.208 0.000 0.994 36 V HN 0.821 nan 8.190 nan 0.000 0.431 37 Y N 4.153 124.386 120.300 -0.111 0.000 2.327 37 Y HA 0.611 5.150 4.550 -0.018 0.000 0.336 37 Y C 0.654 176.435 175.900 -0.198 0.000 1.035 37 Y CA -0.500 57.504 58.100 -0.161 0.000 1.165 37 Y CB 1.327 39.673 38.460 -0.190 0.000 1.181 37 Y HN 0.839 nan 8.280 nan 0.000 0.494 38 C N 2.152 121.388 119.300 -0.107 0.000 3.291 38 C HA 0.726 5.175 4.460 -0.018 0.000 0.316 38 C C -3.005 171.829 174.990 -0.260 0.000 1.391 38 C CA -2.970 55.935 59.018 -0.189 0.000 1.394 38 C CB 1.807 29.425 27.740 -0.203 0.000 1.744 38 C HN 0.494 nan 8.230 nan 0.000 0.461 39 P HA 0.244 nan 4.420 nan 0.000 0.269 39 P C 0.694 177.780 177.300 -0.358 0.000 1.209 39 P CA -0.044 62.716 63.100 -0.566 0.000 0.776 39 P CB 0.471 31.545 31.700 -1.043 0.000 0.876 40 R N 3.311 123.690 120.500 -0.200 0.000 2.193 40 R HA -0.175 4.154 4.340 -0.018 0.000 0.229 40 R C 1.677 177.986 176.300 0.015 0.000 1.110 40 R CA 1.438 57.454 56.100 -0.139 0.000 0.988 40 R CB -1.054 29.088 30.300 -0.263 0.000 0.871 40 R HN 0.636 nan 8.270 nan 0.000 0.458 41 H N 0.078 119.190 119.070 0.071 0.000 2.556 41 H HA 0.067 4.611 4.556 -0.019 0.000 0.268 41 H C 1.687 177.095 175.328 0.134 0.000 0.996 41 H CA 0.623 56.805 56.048 0.224 0.000 1.157 41 H CB -0.013 29.880 29.762 0.218 0.000 1.355 41 H HN 0.115 nan 8.280 nan 0.000 0.597 42 V N 2.804 122.646 119.914 -0.119 0.000 2.439 42 V HA -0.264 3.845 4.120 -0.018 0.000 0.253 42 V C 2.512 178.674 176.094 0.114 0.000 1.074 42 V CA 1.999 64.293 62.300 -0.010 0.000 1.076 42 V CB -0.656 31.139 31.823 -0.048 0.000 0.664 42 V HN 0.687 nan 8.190 nan 0.000 0.461 43 I N -2.438 118.240 120.570 0.180 0.000 3.428 43 I HA 0.087 4.246 4.170 -0.018 0.000 0.286 43 I C 0.925 177.112 176.117 0.116 0.000 1.287 43 I CA -0.032 61.365 61.300 0.161 0.000 1.396 43 I CB -0.694 37.437 38.000 0.218 0.000 1.062 43 I HN 0.204 nan 8.210 nan 0.000 0.471 44 C N 2.166 121.562 119.300 0.159 0.000 2.398 44 C HA 0.592 5.041 4.460 -0.018 0.000 0.364 44 C C 1.168 176.199 174.990 0.069 0.000 1.219 44 C CA -0.146 58.931 59.018 0.099 0.000 2.312 44 C CB 1.248 29.071 27.740 0.138 0.000 2.428 44 C HN 0.570 nan 8.230 nan 0.000 0.564 45 T N -0.020 114.549 114.554 0.025 0.000 2.819 45 T HA 0.562 4.900 4.350 -0.018 0.000 0.271 45 T C 1.141 175.846 174.700 0.008 0.000 0.986 45 T CA 0.022 62.132 62.100 0.017 0.000 0.989 45 T CB 0.685 69.553 68.868 0.000 0.000 1.396 45 T HN 0.689 nan 8.240 nan 0.000 0.597 46 A N 0.751 123.573 122.820 0.003 0.000 1.930 46 A HA -0.095 4.214 4.320 -0.018 0.000 0.217 46 A C 2.264 179.841 177.584 -0.011 0.000 1.175 46 A CA 1.482 53.518 52.037 -0.003 0.000 0.627 46 A CB -0.947 18.052 19.000 -0.002 0.000 0.815 46 A HN 0.884 nan 8.150 nan 0.000 0.443 47 E N 1.092 121.283 120.200 -0.015 0.000 2.005 47 E HA -0.257 4.082 4.350 -0.018 0.000 0.198 47 E C 1.164 177.744 176.600 -0.033 0.000 1.010 47 E CA 1.547 57.933 56.400 -0.023 0.000 0.825 47 E CB -1.033 28.653 29.700 -0.024 0.000 0.769 47 E HN 0.581 nan 8.360 nan 0.000 0.456 48 D N 0.799 121.175 120.400 -0.040 0.000 2.123 48 D HA -0.140 4.489 4.640 -0.018 0.000 0.196 48 D C 1.969 178.223 176.300 -0.076 0.000 0.992 48 D CA 1.134 55.091 54.000 -0.071 0.000 0.833 48 D CB -0.272 40.483 40.800 -0.076 0.000 0.954 48 D HN 0.131 nan 8.370 nan 0.000 0.455 49 M N 0.164 119.743 119.600 -0.036 0.000 2.358 49 M HA -0.027 4.442 4.480 -0.018 0.000 0.264 49 M C 2.160 178.446 176.300 -0.022 0.000 1.064 49 M CA 0.561 55.850 55.300 -0.019 0.000 1.093 49 M CB -0.641 31.955 32.600 -0.006 0.000 1.401 49 M HN 0.059 nan 8.290 nan 0.000 0.440 50 L N -0.799 120.407 121.223 -0.028 0.000 2.313 50 L HA -0.067 4.262 4.340 -0.018 0.000 0.214 50 L C 0.509 177.362 176.870 -0.027 0.000 1.119 50 L CA 0.541 55.367 54.840 -0.022 0.000 0.809 50 L CB -0.074 41.973 42.059 -0.020 0.000 0.933 50 L HN 0.317 nan 8.230 nan 0.000 0.449 51 N N -0.540 118.132 118.700 -0.046 0.000 3.211 51 N HA 0.110 4.839 4.740 -0.018 0.000 0.183 51 N C -2.830 172.621 175.510 -0.098 0.000 1.447 51 N CA -0.766 52.253 53.050 -0.053 0.000 0.840 51 N CB 0.806 39.271 38.487 -0.037 0.000 1.611 51 N HN -0.194 nan 8.380 nan 0.000 0.610 52 P HA 0.285 nan 4.420 nan 0.000 0.284 52 P C -0.783 176.340 177.300 -0.294 0.000 1.253 52 P CA -0.289 62.610 63.100 -0.335 0.000 0.800 52 P CB 0.996 32.281 31.700 -0.693 0.000 0.961 53 N N 2.498 121.061 118.700 -0.228 0.000 2.501 53 N HA 0.102 4.830 4.740 -0.018 0.000 0.245 53 N C 0.312 175.752 175.510 -0.117 0.000 0.974 53 N CA -0.284 52.697 53.050 -0.115 0.000 0.941 53 N CB 0.431 38.894 38.487 -0.040 0.000 1.122 53 N HN 0.296 nan 8.380 nan 0.000 0.507 54 Y N 1.829 122.160 120.300 0.051 0.000 2.263 54 Y HA -0.085 4.454 4.550 -0.018 0.000 0.292 54 Y C 2.345 178.283 175.900 0.063 0.000 1.130 54 Y CA 0.962 59.100 58.100 0.064 0.000 1.179 54 Y CB 0.244 38.751 38.460 0.078 0.000 0.998 54 Y HN 0.615 nan 8.280 nan 0.000 0.532 55 E N 0.360 120.682 120.200 0.204 0.000 2.118 55 E HA -0.282 4.057 4.350 -0.018 0.000 0.195 55 E C 1.247 177.904 176.600 0.095 0.000 0.992 55 E CA 1.688 58.168 56.400 0.134 0.000 0.804 55 E CB -0.095 29.664 29.700 0.100 0.000 0.741 55 E HN 0.498 nan 8.360 nan 0.000 0.458 56 D N -0.835 119.603 120.400 0.063 0.000 2.249 56 D HA -0.015 4.614 4.640 -0.018 0.000 0.205 56 D C 1.955 178.272 176.300 0.028 0.000 0.962 56 D CA 0.379 54.399 54.000 0.033 0.000 0.860 56 D CB 0.223 41.028 40.800 0.008 0.000 0.955 56 D HN 0.153 nan 8.370 nan 0.000 0.505 57 L N -0.095 121.147 121.223 0.032 0.000 2.095 57 L HA -0.020 4.309 4.340 -0.018 0.000 0.204 57 L C 2.114 179.028 176.870 0.074 0.000 1.080 57 L CA 0.338 55.197 54.840 0.030 0.000 0.759 57 L CB -0.257 41.804 42.059 0.003 0.000 0.914 57 L HN 0.190 nan 8.230 nan 0.000 0.439 58 L N 0.053 121.357 121.223 0.135 0.000 2.141 58 L HA -0.137 4.192 4.340 -0.018 0.000 0.209 58 L C 2.202 179.165 176.870 0.155 0.000 1.094 58 L CA 1.435 56.380 54.840 0.175 0.000 0.763 58 L CB -0.297 41.896 42.059 0.224 0.000 0.908 58 L HN 0.121 nan 8.230 nan 0.000 0.437 59 I N -0.755 119.885 120.570 0.116 0.000 2.614 59 I HA -0.224 3.935 4.170 -0.018 0.000 0.258 59 I C 2.107 178.263 176.117 0.065 0.000 1.189 59 I CA 1.036 62.397 61.300 0.101 0.000 1.462 59 I CB -0.168 37.874 38.000 0.070 0.000 1.092 59 I HN 0.203 nan 8.210 nan 0.000 0.442 60 R N 0.466 120.986 120.500 0.033 0.000 2.313 60 R HA 0.083 4.412 4.340 -0.018 0.000 0.199 60 R C -0.042 176.229 176.300 -0.048 0.000 0.958 60 R CA 0.226 56.321 56.100 -0.009 0.000 1.047 60 R CB 0.031 30.319 30.300 -0.020 0.000 0.955 60 R HN 0.089 nan 8.270 nan 0.000 0.481 61 K N 0.842 121.215 120.400 -0.045 0.000 2.156 61 K HA 0.260 4.569 4.320 -0.018 0.000 0.254 61 K C 0.121 176.635 176.600 -0.144 0.000 0.950 61 K CA -0.294 55.894 56.287 -0.165 0.000 0.849 61 K CB 1.984 34.343 32.500 -0.236 0.000 1.100 61 K HN -0.014 nan 8.250 nan 0.000 0.434 62 S N 0.530 116.110 115.700 -0.200 0.000 0.000 62 S HA 0.337 4.796 4.470 -0.018 0.000 0.000 62 S C 0.770 175.355 174.600 -0.024 0.000 0.000 62 S CA -0.690 57.468 58.200 -0.070 0.000 0.000 62 S CB 0.952 64.095 63.200 -0.095 0.000 0.000 62 S HN 0.440 nan 8.310 nan 0.000 0.000 63 N N 0.801 119.671 118.700 0.282 0.000 2.188 63 N HA -0.093 4.636 4.740 -0.018 0.000 0.184 63 N C 1.331 177.000 175.510 0.265 0.000 1.018 63 N CA 1.457 54.701 53.050 0.323 0.000 0.858 63 N CB -0.769 37.878 38.487 0.267 0.000 0.989 63 N HN 0.701 nan 8.380 nan 0.000 0.426 64 H N 0.180 119.244 119.070 -0.010 0.000 2.495 64 H HA 0.053 4.598 4.556 -0.018 0.000 0.287 64 H C 2.056 177.314 175.328 -0.116 0.000 1.033 64 H CA 0.965 56.987 56.048 -0.044 0.000 1.307 64 H CB -0.645 29.090 29.762 -0.045 0.000 1.401 64 H HN 0.251 nan 8.280 nan 0.000 0.555 65 S N 0.064 115.697 115.700 -0.111 0.000 2.507 65 S HA -0.063 4.396 4.470 -0.018 0.000 0.235 65 S C 0.264 174.571 174.600 -0.488 0.000 0.988 65 S CA 0.135 58.119 58.200 -0.360 0.000 0.944 65 S CB -0.583 62.289 63.200 -0.546 0.000 0.762 65 S HN 0.119 nan 8.310 nan 0.000 0.526 66 F N 1.717 121.625 119.950 -0.071 0.000 2.404 66 F HA 0.597 5.113 4.527 -0.018 0.000 0.354 66 F C -0.219 175.529 175.800 -0.087 0.000 1.122 66 F CA -1.509 56.438 58.000 -0.088 0.000 1.080 66 F CB 1.277 40.211 39.000 -0.110 0.000 1.131 66 F HN 0.012 nan 8.300 nan 0.000 0.471 67 L N 6.299 127.569 121.223 0.078 0.000 2.262 67 L HA 0.666 4.995 4.340 -0.018 0.000 0.288 67 L C -0.827 176.031 176.870 -0.020 0.000 1.035 67 L CA -0.659 54.184 54.840 0.005 0.000 0.820 67 L CB 0.995 43.044 42.059 -0.018 0.000 1.204 67 L HN 0.437 nan 8.230 nan 0.000 0.424 68 V N 5.231 125.103 119.914 -0.070 0.000 2.459 68 V HA 0.636 4.745 4.120 -0.018 0.000 0.295 68 V C -0.780 175.216 176.094 -0.164 0.000 1.029 68 V CA -0.202 62.017 62.300 -0.134 0.000 0.874 68 V CB 1.680 33.383 31.823 -0.201 0.000 0.985 68 V HN 0.895 nan 8.190 nan 0.000 0.438 69 Q N 4.859 124.572 119.800 -0.144 0.000 2.310 69 Q HA 0.747 5.076 4.340 -0.018 0.000 0.270 69 Q C -0.553 175.376 176.000 -0.119 0.000 1.025 69 Q CA -0.544 55.185 55.803 -0.122 0.000 0.772 69 Q CB 2.229 30.927 28.738 -0.067 0.000 1.253 69 Q HN 1.085 nan 8.270 nan 0.000 0.450 70 A N 2.408 125.146 122.820 -0.136 0.000 2.280 70 A HA 0.707 5.016 4.320 -0.018 0.000 0.320 70 A C 0.882 178.482 177.584 0.026 0.000 1.366 70 A CA 0.455 52.480 52.037 -0.021 0.000 0.938 70 A CB -0.128 18.893 19.000 0.034 0.000 1.157 70 A HN 0.937 nan 8.150 nan 0.000 0.536 71 G N 2.681 111.506 108.800 0.040 0.000 2.629 71 G HA2 -0.398 3.551 3.960 -0.018 0.000 0.313 71 G HA3 -0.398 3.551 3.960 -0.018 0.000 0.313 71 G C 1.062 175.972 174.900 0.017 0.000 1.217 71 G CA 0.835 45.958 45.100 0.038 0.000 0.994 71 G HN 0.792 nan 8.290 nan 0.000 0.549 72 N N 0.147 118.858 118.700 0.018 0.000 2.412 72 N HA 0.198 4.927 4.740 -0.018 0.000 0.184 72 N C 0.571 176.078 175.510 -0.006 0.000 1.101 72 N CA 0.742 53.796 53.050 0.007 0.000 0.881 72 N CB 0.157 38.652 38.487 0.014 0.000 0.969 72 N HN 0.381 nan 8.380 nan 0.000 0.459 73 V N 1.991 121.900 119.914 -0.009 0.000 2.383 73 V HA 0.181 4.290 4.120 -0.018 0.000 0.275 73 V C 0.436 176.488 176.094 -0.069 0.000 1.036 73 V CA -0.627 61.658 62.300 -0.025 0.000 0.889 73 V CB 1.346 33.167 31.823 -0.004 0.000 0.985 73 V HN 0.174 nan 8.190 nan 0.000 0.459 74 Q N 3.432 123.190 119.800 -0.071 0.000 2.332 74 Q HA 0.279 4.608 4.340 -0.018 0.000 0.263 74 Q C -1.370 174.544 176.000 -0.143 0.000 0.979 74 Q CA -0.534 55.208 55.803 -0.101 0.000 0.885 74 Q CB 0.952 29.645 28.738 -0.074 0.000 1.218 74 Q HN 0.476 nan 8.270 nan 0.000 0.405 75 L N 3.864 124.961 121.223 -0.211 0.000 2.307 75 L HA 0.430 4.759 4.340 -0.018 0.000 0.284 75 L C 0.044 176.802 176.870 -0.187 0.000 1.023 75 L CA 0.001 54.686 54.840 -0.259 0.000 0.810 75 L CB 1.475 43.242 42.059 -0.488 0.000 1.231 75 L HN 0.562 nan 8.230 nan 0.000 0.423 76 R N 1.778 122.191 120.500 -0.145 0.000 2.298 76 R HA 0.470 4.799 4.340 -0.018 0.000 0.310 76 R C -0.950 175.280 176.300 -0.118 0.000 1.068 76 R CA -0.488 55.539 56.100 -0.121 0.000 0.957 76 R CB 0.753 30.990 30.300 -0.106 0.000 1.003 76 R HN 0.439 nan 8.270 nan 0.000 0.454 77 V N 7.562 127.418 119.914 -0.096 0.000 2.508 77 V HA 0.075 4.184 4.120 -0.018 0.000 0.281 77 V C 1.097 177.167 176.094 -0.039 0.000 1.041 77 V CA 0.164 62.429 62.300 -0.058 0.000 1.016 77 V CB 0.908 32.740 31.823 0.014 0.000 0.984 77 V HN 0.808 nan 8.190 nan 0.000 0.478 78 I N 1.606 122.163 120.570 -0.022 0.000 4.102 78 I HA 0.775 4.934 4.170 -0.018 0.000 0.325 78 I C 0.483 176.615 176.117 0.026 0.000 1.471 78 I CA -0.114 61.184 61.300 -0.004 0.000 1.133 78 I CB 0.756 38.743 38.000 -0.022 0.000 1.184 78 I HN 0.628 nan 8.210 nan 0.000 0.451 79 G N 1.558 110.387 108.800 0.048 0.000 2.556 79 G HA2 0.475 4.424 3.960 -0.018 0.000 0.294 79 G HA3 0.475 4.424 3.960 -0.018 0.000 0.294 79 G C -1.835 173.101 174.900 0.060 0.000 1.516 79 G CA -0.513 44.607 45.100 0.034 0.000 0.824 79 G HN 0.476 nan 8.290 nan 0.000 0.535 80 H N -1.188 117.857 119.070 -0.042 0.000 2.954 80 H HA 0.833 5.378 4.556 -0.019 0.000 0.361 80 H C -0.800 174.494 175.328 -0.058 0.000 1.122 80 H CA -0.438 55.550 56.048 -0.099 0.000 1.217 80 H CB 1.562 31.277 29.762 -0.079 0.000 1.776 80 H HN 1.018 nan 8.280 nan 0.000 0.533 81 S N 3.118 118.770 115.700 -0.080 0.000 2.651 81 S HA 0.576 5.035 4.470 -0.018 0.000 0.279 81 S C -0.518 174.068 174.600 -0.024 0.000 1.148 81 S CA -1.128 57.032 58.200 -0.065 0.000 0.837 81 S CB 2.739 65.892 63.200 -0.080 0.000 1.138 81 S HN 0.753 nan 8.310 nan 0.000 0.478 82 M N 1.743 121.343 119.600 -0.000 0.000 2.294 82 M HA 0.478 4.947 4.480 -0.018 0.000 0.335 82 M C -1.229 175.069 176.300 -0.002 0.000 1.079 82 M CA -0.234 55.066 55.300 0.000 0.000 0.982 82 M CB 1.708 34.325 32.600 0.029 0.000 1.651 82 M HN 0.874 nan 8.290 nan 0.000 0.437 83 Q N 4.771 124.566 119.800 -0.007 0.000 2.347 83 Q HA 0.266 4.595 4.340 -0.018 0.000 0.265 83 Q C 0.000 175.989 176.000 -0.019 0.000 1.024 83 Q CA -0.148 55.657 55.803 0.004 0.000 0.731 83 Q CB 1.037 29.797 28.738 0.036 0.000 1.245 83 Q HN 1.146 nan 8.270 nan 0.000 0.472 84 N N 1.509 120.197 118.700 -0.020 0.000 1.366 84 N HA -0.367 4.362 4.740 -0.018 0.000 0.141 84 N C 0.039 175.515 175.510 -0.057 0.000 0.460 84 N CA 2.480 55.512 53.050 -0.030 0.000 1.090 84 N CB -0.852 37.614 38.487 -0.036 0.000 1.396 84 N HN 0.726 nan 8.380 nan 0.000 0.443 85 C N 1.169 120.425 119.300 -0.073 0.000 2.614 85 C HA 0.479 4.928 4.460 -0.018 0.000 0.299 85 C C 0.290 175.265 174.990 -0.025 0.000 1.293 85 C CA -0.550 58.423 59.018 -0.075 0.000 1.713 85 C CB -1.603 26.130 27.740 -0.012 0.000 1.890 85 C HN 0.200 nan 8.230 nan 0.000 0.602 86 L N 0.607 121.800 121.223 -0.050 0.000 2.334 86 L HA 0.537 4.866 4.340 -0.018 0.000 0.272 86 L C -0.230 176.597 176.870 -0.072 0.000 1.020 86 L CA -0.505 54.307 54.840 -0.046 0.000 0.812 86 L CB 1.364 43.419 42.059 -0.007 0.000 1.264 86 L HN 0.108 nan 8.230 nan 0.000 0.439 87 L N 2.647 123.801 121.223 -0.115 0.000 2.289 87 L HA 0.458 4.787 4.340 -0.018 0.000 0.285 87 L C -0.487 176.263 176.870 -0.199 0.000 1.049 87 L CA -0.504 54.243 54.840 -0.156 0.000 0.804 87 L CB 0.905 42.825 42.059 -0.230 0.000 1.195 87 L HN 0.625 nan 8.230 nan 0.000 0.428 88 R N 5.991 126.368 120.500 -0.206 0.000 2.265 88 R HA 0.538 4.867 4.340 -0.018 0.000 0.328 88 R C -1.273 174.849 176.300 -0.297 0.000 0.969 88 R CA -0.610 55.300 56.100 -0.316 0.000 0.832 88 R CB 1.320 31.471 30.300 -0.247 0.000 1.139 88 R HN 0.527 nan 8.270 nan 0.000 0.457 89 L N 2.594 123.603 121.223 -0.356 0.000 2.317 89 L HA 0.473 4.801 4.340 -0.018 0.000 0.281 89 L C 0.254 176.991 176.870 -0.221 0.000 1.024 89 L CA -0.823 53.842 54.840 -0.292 0.000 0.810 89 L CB 1.413 43.252 42.059 -0.366 0.000 1.240 89 L HN 0.309 nan 8.230 nan 0.000 0.427 90 K N 2.737 123.055 120.400 -0.137 0.000 2.156 90 K HA 0.618 4.927 4.320 -0.018 0.000 0.271 90 K C -0.820 175.733 176.600 -0.078 0.000 0.995 90 K CA -0.386 55.849 56.287 -0.086 0.000 0.890 90 K CB 2.041 34.509 32.500 -0.053 0.000 1.073 90 K HN 0.482 nan 8.250 nan 0.000 0.454 91 V N -0.372 119.507 119.914 -0.058 0.000 3.046 91 V HA 0.378 4.487 4.120 -0.018 0.000 0.316 91 V C 0.224 176.309 176.094 -0.015 0.000 1.104 91 V CA -0.743 61.508 62.300 -0.081 0.000 1.006 91 V CB 1.689 33.389 31.823 -0.205 0.000 1.058 91 V HN 0.765 nan 8.190 nan 0.000 0.440 92 D N -0.092 120.291 120.400 -0.028 0.000 2.319 92 D HA 0.162 4.791 4.640 -0.018 0.000 0.230 92 D C 0.495 176.826 176.300 0.051 0.000 1.094 92 D CA 0.356 54.360 54.000 0.006 0.000 0.856 92 D CB -0.343 40.448 40.800 -0.015 0.000 0.915 92 D HN 0.850 nan 8.370 nan 0.000 0.517 93 T N -2.693 111.927 114.554 0.110 0.000 2.912 93 T HA 0.541 4.880 4.350 -0.018 0.000 0.299 93 T C -0.193 174.728 174.700 0.368 0.000 1.052 93 T CA -0.880 61.347 62.100 0.212 0.000 0.996 93 T CB 1.708 70.724 68.868 0.246 0.000 1.070 93 T HN -0.130 nan 8.240 nan 0.000 0.465 94 S N 2.292 118.129 115.700 0.227 0.000 2.592 94 S HA 0.325 4.784 4.470 -0.018 0.000 0.271 94 S C 0.429 175.007 174.600 -0.036 0.000 1.326 94 S CA -0.667 57.612 58.200 0.132 0.000 1.024 94 S CB 0.246 63.462 63.200 0.028 0.000 0.921 94 S HN 0.751 nan 8.310 nan 0.000 0.527 95 N N 2.882 121.245 118.700 -0.562 0.000 2.415 95 N HA 0.227 4.956 4.740 -0.018 0.000 0.246 95 N C -1.566 173.642 175.510 -0.504 0.000 1.078 95 N CA -2.178 50.202 53.050 -1.118 0.000 0.942 95 N CB 0.962 38.308 38.487 -1.902 0.000 1.140 95 N HN 0.218 nan 8.380 nan 0.000 0.501 96 P HA -0.081 nan 4.420 nan 0.000 0.226 96 P C 0.287 177.494 177.300 -0.154 0.000 1.153 96 P CA 1.031 64.034 63.100 -0.162 0.000 0.777 96 P CB 0.422 32.068 31.700 -0.090 0.000 0.794 97 K N -0.619 119.650 120.400 -0.217 0.000 2.444 97 K HA 0.087 4.396 4.320 -0.018 0.000 0.193 97 K C 0.314 176.826 176.600 -0.146 0.000 1.024 97 K CA 0.129 56.323 56.287 -0.154 0.000 1.077 97 K CB -0.262 32.154 32.500 -0.140 0.000 0.833 97 K HN 0.090 nan 8.250 nan 0.000 0.517 98 T N 4.519 118.959 114.554 -0.189 0.000 2.822 98 T HA 0.013 4.352 4.350 -0.018 0.000 0.288 98 T C -1.928 172.768 174.700 -0.007 0.000 0.991 98 T CA -0.707 61.325 62.100 -0.113 0.000 1.176 98 T CB 0.449 69.255 68.868 -0.104 0.000 0.951 98 T HN 0.178 nan 8.240 nan 0.000 0.526 99 P HA 0.293 nan 4.420 nan 0.000 0.282 99 P C 0.005 177.400 177.300 0.158 0.000 1.287 99 P CA -0.867 62.274 63.100 0.069 0.000 0.792 99 P CB 0.764 32.490 31.700 0.043 0.000 1.163 100 K N 0.262 120.713 120.400 0.084 0.000 2.436 100 K HA 0.115 4.424 4.320 -0.018 0.000 0.275 100 K C -0.485 176.190 176.600 0.125 0.000 0.999 100 K CA 0.568 56.883 56.287 0.046 0.000 0.980 100 K CB -0.256 32.240 32.500 -0.006 0.000 0.919 100 K HN 0.626 nan 8.250 nan 0.000 0.484 101 Y N -0.723 119.557 120.300 -0.032 0.000 2.641 101 Y HA 0.548 5.087 4.550 -0.019 0.000 0.333 101 Y C -1.580 174.295 175.900 -0.042 0.000 1.174 101 Y CA -1.324 56.768 58.100 -0.014 0.000 1.057 101 Y CB 1.045 39.602 38.460 0.161 0.000 1.322 101 Y HN 0.341 nan 8.280 nan 0.000 0.457 102 K N 1.768 122.263 120.400 0.157 0.000 2.477 102 K HA 0.596 4.905 4.320 -0.018 0.000 0.255 102 K C -1.940 174.920 176.600 0.433 0.000 0.952 102 K CA -0.553 55.783 56.287 0.082 0.000 0.826 102 K CB 2.118 34.642 32.500 0.040 0.000 1.331 102 K HN 0.699 nan 8.250 nan 0.000 0.437 103 F N 2.079 122.142 119.950 0.188 0.000 2.420 103 F HA 0.523 5.039 4.527 -0.019 0.000 0.342 103 F C 0.097 175.941 175.800 0.074 0.000 1.113 103 F CA -1.271 56.813 58.000 0.141 0.000 1.059 103 F CB 1.602 40.643 39.000 0.068 0.000 1.128 103 F HN 0.138 nan 8.300 nan 0.000 0.475 104 V N 1.736 121.801 119.914 0.253 0.000 2.789 104 V HA 0.591 4.700 4.120 -0.018 0.000 0.311 104 V C -0.946 175.221 176.094 0.123 0.000 1.073 104 V CA -1.160 61.226 62.300 0.144 0.000 0.921 104 V CB 1.947 33.829 31.823 0.098 0.000 1.009 104 V HN 0.869 nan 8.190 nan 0.000 0.426 105 R N 4.222 124.785 120.500 0.105 0.000 2.207 105 R HA 0.671 5.000 4.340 -0.018 0.000 0.334 105 R C 0.016 176.433 176.300 0.195 0.000 1.013 105 R CA -0.579 55.607 56.100 0.143 0.000 0.858 105 R CB 0.907 31.235 30.300 0.047 0.000 1.094 105 R HN 0.961 nan 8.270 nan 0.000 0.457 106 I N 0.147 120.873 120.570 0.260 0.000 3.021 106 I HA 0.289 4.447 4.170 -0.018 0.000 0.303 106 I C -0.307 175.932 176.117 0.203 0.000 1.044 106 I CA -0.870 60.513 61.300 0.139 0.000 1.266 106 I CB 1.033 39.026 38.000 -0.012 0.000 1.447 106 I HN 0.399 nan 8.210 nan 0.000 0.593 107 Q N 1.936 121.809 119.800 0.122 0.000 2.235 107 Q HA 0.486 4.815 4.340 -0.018 0.000 0.256 107 Q C -2.431 173.616 176.000 0.078 0.000 0.951 107 Q CA -1.864 54.017 55.803 0.130 0.000 0.890 107 Q CB 1.314 30.113 28.738 0.101 0.000 1.279 107 Q HN 0.441 nan 8.270 nan 0.000 0.444 108 P HA -0.016 nan 4.420 nan 0.000 0.264 108 P C 0.621 177.909 177.300 -0.020 0.000 1.183 108 P CA 1.189 64.275 63.100 -0.024 0.000 0.763 108 P CB 0.364 31.992 31.700 -0.121 0.000 0.807 109 G N 1.240 110.017 108.800 -0.040 0.000 2.217 109 G HA2 -0.235 3.714 3.960 -0.018 0.000 0.246 109 G HA3 -0.235 3.714 3.960 -0.018 0.000 0.246 109 G C 0.140 175.029 174.900 -0.019 0.000 0.990 109 G CA -0.323 44.749 45.100 -0.047 0.000 0.627 109 G HN 0.569 nan 8.290 nan 0.000 0.522 110 Q N 1.233 121.045 119.800 0.019 0.000 2.306 110 Q HA 0.537 4.866 4.340 -0.018 0.000 0.241 110 Q C 0.642 176.698 176.000 0.092 0.000 0.948 110 Q CA 0.451 56.288 55.803 0.057 0.000 0.886 110 Q CB 1.019 29.800 28.738 0.072 0.000 1.227 110 Q HN 0.509 nan 8.270 nan 0.000 0.457 111 T N -1.024 113.584 114.554 0.090 0.000 2.944 111 T HA 0.782 5.121 4.350 -0.018 0.000 0.284 111 T C -0.443 174.385 174.700 0.215 0.000 1.010 111 T CA -0.697 61.417 62.100 0.024 0.000 1.025 111 T CB 0.672 69.496 68.868 -0.073 0.000 1.079 111 T HN 0.543 nan 8.240 nan 0.000 0.516 112 F N -2.295 117.583 119.950 -0.120 0.000 2.807 112 F HA 0.716 5.232 4.527 -0.017 0.000 0.316 112 F C -1.044 174.598 175.800 -0.264 0.000 1.162 112 F CA -1.323 56.595 58.000 -0.137 0.000 0.910 112 F CB 0.855 39.774 39.000 -0.134 0.000 1.314 112 F HN 0.574 nan 8.300 nan 0.000 0.454 113 S N 0.853 116.383 115.700 -0.284 0.000 2.565 113 S HA 0.765 5.224 4.470 -0.018 0.000 0.290 113 S C -0.899 173.396 174.600 -0.507 0.000 1.150 113 S CA -0.743 57.117 58.200 -0.566 0.000 1.058 113 S CB 1.850 64.612 63.200 -0.729 0.000 1.032 113 S HN 0.553 nan 8.310 nan 0.000 0.510 114 V N 3.213 122.816 119.914 -0.518 0.000 2.448 114 V HA 0.371 4.479 4.120 -0.018 0.000 0.295 114 V C -0.620 175.384 176.094 -0.151 0.000 1.025 114 V CA -0.735 61.386 62.300 -0.298 0.000 0.859 114 V CB 1.465 32.869 31.823 -0.698 0.000 0.988 114 V HN 0.726 nan 8.190 nan 0.000 0.431 115 L N 5.665 127.036 121.223 0.247 0.000 2.282 115 L HA 0.707 5.036 4.340 -0.018 0.000 0.287 115 L C 0.661 177.627 176.870 0.160 0.000 1.075 115 L CA 0.139 55.114 54.840 0.224 0.000 0.839 115 L CB 0.505 42.744 42.059 0.299 0.000 1.219 115 L HN 0.752 nan 8.230 nan 0.000 0.434 116 A N 4.966 127.875 122.820 0.148 0.000 2.454 116 A HA 0.507 4.816 4.320 -0.018 0.000 0.260 116 A C -0.218 177.475 177.584 0.182 0.000 1.106 116 A CA -0.269 51.883 52.037 0.193 0.000 0.780 116 A CB -0.191 18.985 19.000 0.293 0.000 1.044 116 A HN 0.811 nan 8.150 nan 0.000 0.498 117 C N 0.972 120.375 119.300 0.172 0.000 2.707 117 C HA 0.661 5.110 4.460 -0.018 0.000 0.313 117 C C -0.716 174.397 174.990 0.205 0.000 1.209 117 C CA -0.556 58.562 59.018 0.166 0.000 1.635 117 C CB 1.206 29.017 27.740 0.119 0.000 2.206 117 C HN 0.828 nan 8.230 nan 0.000 0.485 118 Y N 1.910 122.253 120.300 0.071 0.000 2.326 118 Y HA 0.367 4.906 4.550 -0.018 0.000 0.329 118 Y C 0.469 176.397 175.900 0.047 0.000 0.973 118 Y CA -0.148 57.987 58.100 0.059 0.000 1.162 118 Y CB 0.440 38.934 38.460 0.057 0.000 1.147 118 Y HN 0.962 nan 8.280 nan 0.000 0.456 119 N N 4.378 122.889 118.700 -0.316 0.000 2.725 119 N HA -0.234 4.495 4.740 -0.018 0.000 0.251 119 N C 0.841 176.324 175.510 -0.046 0.000 1.031 119 N CA 0.652 53.577 53.050 -0.208 0.000 0.720 119 N CB -0.876 37.488 38.487 -0.204 0.000 0.930 119 N HN 1.239 nan 8.380 nan 0.000 0.543 120 G N -0.802 107.987 108.800 -0.018 0.000 2.175 120 G HA2 -0.364 3.585 3.960 -0.018 0.000 0.265 120 G HA3 -0.364 3.585 3.960 -0.018 0.000 0.265 120 G C 0.041 174.977 174.900 0.060 0.000 0.979 120 G CA 0.602 45.715 45.100 0.021 0.000 0.663 120 G HN 0.584 nan 8.290 nan 0.000 0.533 121 S N 1.393 117.146 115.700 0.089 0.000 2.420 121 S HA 0.608 5.067 4.470 -0.018 0.000 0.313 121 S C -2.204 172.472 174.600 0.126 0.000 1.079 121 S CA -1.348 56.918 58.200 0.110 0.000 1.104 121 S CB 1.262 64.540 63.200 0.131 0.000 0.969 121 S HN 0.117 nan 8.310 nan 0.000 0.471 122 P HA 0.084 nan 4.420 nan 0.000 0.262 122 P C -0.031 177.341 177.300 0.121 0.000 1.182 122 P CA 0.317 63.486 63.100 0.116 0.000 0.761 122 P CB 0.869 32.628 31.700 0.099 0.000 0.795 123 S N 1.579 117.362 115.700 0.138 0.000 2.641 123 S HA 0.437 4.896 4.470 -0.018 0.000 0.239 123 S C 0.544 175.221 174.600 0.128 0.000 1.081 123 S CA 0.649 58.928 58.200 0.133 0.000 0.904 123 S CB 0.095 63.389 63.200 0.157 0.000 0.803 123 S HN 0.641 nan 8.310 nan 0.000 0.510 124 G N 0.043 108.932 108.800 0.148 0.000 2.601 124 G HA2 0.519 4.468 3.960 -0.018 0.000 0.291 124 G HA3 0.519 4.468 3.960 -0.018 0.000 0.291 124 G C -2.169 172.824 174.900 0.156 0.000 1.456 124 G CA -0.282 44.905 45.100 0.144 0.000 0.804 124 G HN 0.281 nan 8.290 nan 0.000 0.499 125 V N 1.033 121.024 119.914 0.129 0.000 2.656 125 V HA 0.911 5.020 4.120 -0.018 0.000 0.307 125 V C -1.352 174.794 176.094 0.086 0.000 1.051 125 V CA -0.824 61.526 62.300 0.083 0.000 0.893 125 V CB 1.482 33.372 31.823 0.112 0.000 0.999 125 V HN 1.271 nan 8.190 nan 0.000 0.426 126 Y N 3.117 123.380 120.300 -0.061 0.000 2.562 126 Y HA 0.818 5.356 4.550 -0.019 0.000 0.345 126 Y C -0.847 174.923 175.900 -0.217 0.000 1.045 126 Y CA -1.319 56.692 58.100 -0.148 0.000 1.028 126 Y CB 1.617 39.972 38.460 -0.175 0.000 1.297 126 Y HN 0.591 nan 8.280 nan 0.000 0.463 127 Q N 2.327 122.070 119.800 -0.095 0.000 2.245 127 Q HA 0.763 5.092 4.340 -0.018 0.000 0.256 127 Q C -0.833 175.015 176.000 -0.253 0.000 0.942 127 Q CA -0.293 55.347 55.803 -0.271 0.000 0.896 127 Q CB 1.456 30.015 28.738 -0.298 0.000 1.272 127 Q HN 1.075 nan 8.270 nan 0.000 0.442 128 C N 0.452 119.478 119.300 -0.456 0.000 3.336 128 C HA 1.043 5.492 4.460 -0.018 0.000 0.339 128 C C -0.913 173.717 174.990 -0.599 0.000 1.468 128 C CA -0.660 58.077 59.018 -0.469 0.000 1.287 128 C CB 0.919 28.445 27.740 -0.357 0.000 1.682 128 C HN 0.977 nan 8.230 nan 0.000 0.451 129 A N 0.888 123.440 122.820 -0.447 0.000 2.350 129 A HA 0.769 5.078 4.320 -0.018 0.000 0.324 129 A C -0.448 177.005 177.584 -0.218 0.000 1.118 129 A CA -0.425 51.426 52.037 -0.309 0.000 0.783 129 A CB 1.081 19.954 19.000 -0.212 0.000 1.236 129 A HN 1.394 nan 8.150 nan 0.000 0.457 130 M N 3.071 122.667 119.600 -0.007 0.000 2.307 130 M HA 0.170 4.638 4.480 -0.018 0.000 0.346 130 M C 0.430 176.701 176.300 -0.048 0.000 1.552 130 M CA 0.309 55.631 55.300 0.037 0.000 1.116 130 M CB -0.231 32.400 32.600 0.051 0.000 1.889 130 M HN 0.621 nan 8.290 nan 0.000 0.460 131 R N 5.887 126.355 120.500 -0.054 0.000 2.641 131 R HA 0.156 4.485 4.340 -0.018 0.000 0.269 131 R C -1.750 174.479 176.300 -0.119 0.000 1.074 131 R CA -1.314 54.740 56.100 -0.076 0.000 1.133 131 R CB -0.226 30.046 30.300 -0.047 0.000 1.029 131 R HN 0.487 nan 8.270 nan 0.000 0.488 132 P HA -0.156 nan 4.420 nan 0.000 0.218 132 P C 0.584 177.723 177.300 -0.268 0.000 1.146 132 P CA 1.346 64.340 63.100 -0.178 0.000 0.813 132 P CB 0.132 31.773 31.700 -0.098 0.000 0.778 133 N N -1.883 116.743 118.700 -0.123 0.000 2.383 133 N HA -0.124 4.605 4.740 -0.018 0.000 0.192 133 N C 0.166 175.783 175.510 0.179 0.000 1.141 133 N CA 0.187 53.242 53.050 0.009 0.000 0.851 133 N CB -1.177 37.369 38.487 0.099 0.000 0.976 133 N HN 0.255 nan 8.380 nan 0.000 0.465 134 H N -2.072 117.109 119.070 0.186 0.000 3.270 134 H HA -0.139 4.406 4.556 -0.018 0.000 0.215 134 H C -0.325 175.223 175.328 0.368 0.000 1.133 134 H CA 1.186 57.399 56.048 0.275 0.000 1.150 134 H CB -2.520 27.442 29.762 0.334 0.000 1.166 134 H HN 0.612 nan 8.280 nan 0.000 0.315 135 T N -1.009 113.744 114.554 0.331 0.000 2.912 135 T HA 0.745 5.084 4.350 -0.018 0.000 0.280 135 T C 0.705 175.473 174.700 0.113 0.000 0.989 135 T CA -0.878 61.364 62.100 0.237 0.000 0.995 135 T CB 2.476 71.424 68.868 0.134 0.000 1.077 135 T HN 0.218 nan 8.240 nan 0.000 0.531 136 I N 1.163 121.782 120.570 0.082 0.000 2.433 136 I HA 0.400 4.559 4.170 -0.018 0.000 0.292 136 I C 0.466 176.544 176.117 -0.066 0.000 1.001 136 I CA -1.064 60.239 61.300 0.005 0.000 1.119 136 I CB 1.994 40.016 38.000 0.037 0.000 1.289 136 I HN 0.582 nan 8.210 nan 0.000 0.438 137 K N 3.187 123.526 120.400 -0.101 0.000 2.179 137 K HA 0.672 4.981 4.320 -0.018 0.000 0.238 137 K C 0.112 176.630 176.600 -0.136 0.000 1.033 137 K CA -0.422 55.781 56.287 -0.140 0.000 0.926 137 K CB 0.937 33.360 32.500 -0.128 0.000 1.151 137 K HN 0.861 nan 8.250 nan 0.000 0.492 138 G N 0.350 109.072 108.800 -0.131 0.000 2.854 138 G HA2 -0.228 3.721 3.960 -0.018 0.000 0.686 138 G HA3 -0.228 3.721 3.960 -0.018 0.000 0.686 138 G C -0.396 174.483 174.900 -0.035 0.000 1.202 138 G CA -0.401 44.654 45.100 -0.075 0.000 0.878 138 G HN 0.344 nan 8.290 nan 0.000 0.583 139 S N 0.989 116.712 115.700 0.037 0.000 3.170 139 S HA 0.652 5.111 4.470 -0.018 0.000 0.257 139 S C 0.153 174.781 174.600 0.047 0.000 1.284 139 S CA -0.404 57.824 58.200 0.047 0.000 0.973 139 S CB -0.538 62.637 63.200 -0.041 0.000 1.330 139 S HN 0.689 nan 8.310 nan 0.000 0.493 140 F N 3.079 123.113 119.950 0.140 0.000 2.802 140 F HA 0.423 4.940 4.527 -0.017 0.000 0.346 140 F C 0.178 175.944 175.800 -0.056 0.000 1.229 140 F CA -0.126 57.851 58.000 -0.038 0.000 1.142 140 F CB 1.070 39.908 39.000 -0.270 0.000 1.146 140 F HN 0.406 nan 8.300 nan 0.000 0.510 141 L N 0.382 121.493 121.223 -0.186 0.000 3.184 141 L HA 0.310 4.639 4.340 -0.018 0.000 0.283 141 L C 0.196 176.891 176.870 -0.291 0.000 1.218 141 L CA 0.159 54.698 54.840 -0.502 0.000 1.028 141 L CB -0.310 40.963 42.059 -1.311 0.000 1.400 141 L HN -0.009 nan 8.230 nan 0.000 0.591 142 N N 1.033 119.687 118.700 -0.076 0.000 2.438 142 N HA 0.284 5.013 4.740 -0.018 0.000 0.267 142 N C 1.150 176.720 175.510 0.100 0.000 1.222 142 N CA 0.912 53.992 53.050 0.050 0.000 0.930 142 N CB 0.764 39.263 38.487 0.019 0.000 1.083 142 N HN 0.311 nan 8.380 nan 0.000 0.476 143 G N 1.474 110.370 108.800 0.160 0.000 2.179 143 G HA2 -0.302 3.647 3.960 -0.018 0.000 0.220 143 G HA3 -0.302 3.647 3.960 -0.018 0.000 0.220 143 G C 0.432 175.442 174.900 0.183 0.000 0.990 143 G CA 0.257 45.484 45.100 0.212 0.000 0.646 143 G HN 0.664 nan 8.290 nan 0.000 0.517 144 S N -0.863 114.952 115.700 0.191 0.000 2.588 144 S HA 0.469 4.928 4.470 -0.018 0.000 0.245 144 S C 0.786 175.539 174.600 0.255 0.000 1.021 144 S CA 0.126 58.434 58.200 0.181 0.000 1.006 144 S CB -0.105 63.183 63.200 0.147 0.000 0.830 144 S HN 0.726 nan 8.310 nan 0.000 0.468 145 C N 2.442 121.897 119.300 0.257 0.000 2.465 145 C HA 0.420 4.869 4.460 -0.018 0.000 0.402 145 C C 1.916 176.910 174.990 0.006 0.000 1.448 145 C CA 1.552 60.649 59.018 0.132 0.000 1.589 145 C CB -0.986 26.786 27.740 0.054 0.000 2.535 145 C HN 1.110 nan 8.230 nan 0.000 0.600 146 G N 3.746 112.506 108.800 -0.068 0.000 2.176 146 G HA2 -0.220 3.729 3.960 -0.018 0.000 0.253 146 G HA3 -0.220 3.729 3.960 -0.018 0.000 0.253 146 G C 0.235 175.130 174.900 -0.009 0.000 0.979 146 G CA 0.297 45.328 45.100 -0.115 0.000 0.641 146 G HN 0.807 nan 8.290 nan 0.000 0.530 147 S N -0.237 115.522 115.700 0.098 0.000 2.572 147 S HA 0.498 4.957 4.470 -0.018 0.000 0.279 147 S C 0.594 175.306 174.600 0.187 0.000 1.341 147 S CA 0.252 58.540 58.200 0.148 0.000 1.043 147 S CB 1.817 65.125 63.200 0.181 0.000 0.887 147 S HN 1.588 nan 8.310 nan 0.000 0.516 148 V N 0.296 120.348 119.914 0.230 0.000 2.628 148 V HA 0.948 5.057 4.120 -0.018 0.000 0.306 148 V C 0.394 176.800 176.094 0.520 0.000 1.045 148 V CA -0.882 61.605 62.300 0.312 0.000 0.905 148 V CB 1.245 33.197 31.823 0.215 0.000 0.997 148 V HN 0.830 nan 8.190 nan 0.000 0.436 149 G N 3.301 112.456 108.800 0.591 0.000 2.425 149 G HA2 0.780 4.729 3.960 -0.018 0.000 0.302 149 G HA3 0.780 4.729 3.960 -0.018 0.000 0.302 149 G C -1.026 174.180 174.900 0.511 0.000 1.159 149 G CA -0.474 44.971 45.100 0.575 0.000 0.865 149 G HN 1.537 nan 8.290 nan 0.000 0.515 150 F N -1.102 118.996 119.950 0.247 0.000 2.741 150 F HA 0.586 5.102 4.527 -0.018 0.000 0.311 150 F C -1.000 174.830 175.800 0.050 0.000 1.149 150 F CA -1.569 56.457 58.000 0.043 0.000 0.930 150 F CB 1.275 40.200 39.000 -0.125 0.000 1.312 150 F HN 0.351 nan 8.300 nan 0.000 0.450 151 N N 0.977 119.669 118.700 -0.014 0.000 2.380 151 N HA 0.692 5.421 4.740 -0.018 0.000 0.290 151 N C -1.666 173.530 175.510 -0.524 0.000 1.236 151 N CA -0.590 52.266 53.050 -0.324 0.000 0.780 151 N CB 2.932 41.340 38.487 -0.131 0.000 1.438 151 N HN 0.612 nan 8.380 nan 0.000 0.491 152 I N 0.713 120.548 120.570 -1.224 0.000 2.499 152 I HA 0.221 4.380 4.170 -0.018 0.000 0.288 152 I C -1.124 174.656 176.117 -0.562 0.000 1.048 152 I CA -0.590 60.285 61.300 -0.709 0.000 1.062 152 I CB 2.202 39.898 38.000 -0.506 0.000 1.238 152 I HN 0.359 nan 8.210 nan 0.000 0.426 153 D N 5.049 125.287 120.400 -0.270 0.000 2.620 153 D HA 0.468 5.097 4.640 -0.018 0.000 0.252 153 D C -0.205 176.034 176.300 -0.102 0.000 1.207 153 D CA 0.218 54.072 54.000 -0.243 0.000 0.884 153 D CB 0.933 41.630 40.800 -0.173 0.000 1.262 153 D HN 0.425 nan 8.370 nan 0.000 0.552 154 Y N 1.903 122.211 120.300 0.013 0.000 2.819 154 Y HA -0.438 4.101 4.550 -0.018 0.000 0.471 154 Y C 1.555 177.454 175.900 -0.002 0.000 1.144 154 Y CA 1.759 59.868 58.100 0.015 0.000 2.720 154 Y CB -1.146 37.319 38.460 0.009 0.000 1.169 154 Y HN 0.582 nan 8.280 nan 0.000 0.619 155 D N -0.360 120.159 120.400 0.197 0.000 2.479 155 D HA 0.210 4.839 4.640 -0.018 0.000 0.218 155 D C -0.243 176.080 176.300 0.038 0.000 1.177 155 D CA 0.602 54.652 54.000 0.084 0.000 0.830 155 D CB -0.071 40.769 40.800 0.067 0.000 1.014 155 D HN 0.383 nan 8.370 nan 0.000 0.503 156 C N 1.589 120.911 119.300 0.036 0.000 2.298 156 C HA 0.594 5.043 4.460 -0.018 0.000 0.323 156 C C -0.060 174.881 174.990 -0.082 0.000 1.284 156 C CA -0.398 58.617 59.018 -0.005 0.000 1.577 156 C CB 0.183 27.935 27.740 0.019 0.000 2.249 156 C HN 0.106 nan 8.230 nan 0.000 0.497 157 V N 6.862 126.701 119.914 -0.126 0.000 2.461 157 V HA 0.303 4.412 4.120 -0.018 0.000 0.275 157 V C 0.542 176.454 176.094 -0.303 0.000 1.047 157 V CA 0.195 62.303 62.300 -0.320 0.000 0.955 157 V CB 1.398 32.853 31.823 -0.614 0.000 0.988 157 V HN 0.954 nan 8.190 nan 0.000 0.471 158 S N 5.756 121.308 115.700 -0.247 0.000 2.415 158 S HA 0.536 4.995 4.470 -0.018 0.000 0.313 158 S C -0.424 174.135 174.600 -0.069 0.000 1.067 158 S CA -0.336 57.810 58.200 -0.089 0.000 1.099 158 S CB -0.153 63.027 63.200 -0.033 0.000 0.991 158 S HN 0.448 nan 8.310 nan 0.000 0.491 159 F N 1.872 121.957 119.950 0.225 0.000 2.467 159 F HA 0.221 4.737 4.527 -0.018 0.000 0.362 159 F C 1.567 177.402 175.800 0.059 0.000 1.090 159 F CA -0.931 57.160 58.000 0.152 0.000 1.202 159 F CB 0.392 39.446 39.000 0.089 0.000 1.113 159 F HN 0.712 nan 8.300 nan 0.000 0.541 160 C N 1.550 120.960 119.300 0.183 0.000 3.757 160 C HA 0.425 4.874 4.460 -0.018 0.000 0.358 160 C C -0.468 174.575 174.990 0.089 0.000 1.484 160 C CA -0.694 58.358 59.018 0.056 0.000 1.862 160 C CB -1.076 26.599 27.740 -0.108 0.000 2.654 160 C HN 0.714 nan 8.230 nan 0.000 0.699 161 Y N 1.091 121.342 120.300 -0.082 0.000 2.442 161 Y HA 0.659 5.199 4.550 -0.018 0.000 0.330 161 Y C -1.141 174.786 175.900 0.044 0.000 1.100 161 Y CA -0.993 57.078 58.100 -0.048 0.000 1.034 161 Y CB 1.443 39.717 38.460 -0.310 0.000 1.285 161 Y HN 0.281 nan 8.280 nan 0.000 0.440 162 M N 5.886 125.134 119.600 -0.587 0.000 2.326 162 M HA 0.334 4.803 4.480 -0.018 0.000 0.306 162 M C -1.715 174.208 176.300 -0.627 0.000 1.054 162 M CA -0.873 54.163 55.300 -0.440 0.000 0.922 162 M CB 1.099 33.555 32.600 -0.239 0.000 1.632 162 M HN 0.947 nan 8.290 nan 0.000 0.436 163 H N 3.120 121.975 119.070 -0.358 0.000 2.722 163 H HA 0.249 4.795 4.556 -0.018 0.000 0.328 163 H C -0.255 175.089 175.328 0.027 0.000 1.067 163 H CA 1.077 57.077 56.048 -0.080 0.000 1.447 163 H CB 0.569 30.422 29.762 0.152 0.000 1.469 163 H HN 0.714 nan 8.280 nan 0.000 0.544 164 H N 3.789 122.562 119.070 -0.495 0.000 2.381 164 H HA 0.166 4.711 4.556 -0.019 0.000 0.252 164 H C 0.064 175.252 175.328 -0.233 0.000 0.920 164 H CA 0.569 56.492 56.048 -0.207 0.000 1.100 164 H CB 0.786 30.560 29.762 0.019 0.000 1.435 164 H HN 0.582 nan 8.280 nan 0.000 0.454 165 M N 0.225 119.751 119.600 -0.123 0.000 2.622 165 M HA 0.528 4.997 4.480 -0.018 0.000 0.276 165 M C -1.785 174.618 176.300 0.173 0.000 1.265 165 M CA -1.032 54.274 55.300 0.010 0.000 0.850 165 M CB 3.102 35.750 32.600 0.081 0.000 1.720 165 M HN -0.289 nan 8.290 nan 0.000 0.465 166 E N 1.626 121.923 120.200 0.162 0.000 2.151 166 E HA 0.642 4.981 4.350 -0.018 0.000 0.275 166 E C -1.212 175.424 176.600 0.060 0.000 0.936 166 E CA -0.357 56.171 56.400 0.213 0.000 0.777 166 E CB 1.762 31.594 29.700 0.220 0.000 1.108 166 E HN 0.565 nan 8.360 nan 0.000 0.401 167 L N 4.453 125.674 121.223 -0.004 0.000 2.475 167 L HA 0.265 4.594 4.340 -0.018 0.000 0.253 167 L C -1.300 175.549 176.870 -0.034 0.000 1.198 167 L CA -1.706 53.087 54.840 -0.078 0.000 0.814 167 L CB 0.422 42.374 42.059 -0.179 0.000 1.134 167 L HN 0.486 nan 8.230 nan 0.000 0.478 168 P HA -0.040 nan 4.420 nan 0.000 0.239 168 P C 0.662 177.953 177.300 -0.015 0.000 1.184 168 P CA 0.770 63.863 63.100 -0.012 0.000 0.760 168 P CB 0.211 31.909 31.700 -0.003 0.000 0.884 169 T N -2.212 112.325 114.554 -0.028 0.000 3.145 169 T HA 0.428 4.767 4.350 -0.018 0.000 0.281 169 T C 1.288 175.955 174.700 -0.055 0.000 1.003 169 T CA 0.526 62.607 62.100 -0.033 0.000 0.901 169 T CB -0.237 68.616 68.868 -0.024 0.000 1.112 169 T HN 0.198 nan 8.240 nan 0.000 0.535 170 G N 1.174 109.941 108.800 -0.055 0.000 2.383 170 G HA2 -0.299 3.650 3.960 -0.018 0.000 0.229 170 G HA3 -0.299 3.650 3.960 -0.018 0.000 0.229 170 G C 0.426 175.205 174.900 -0.202 0.000 1.089 170 G CA 0.173 45.225 45.100 -0.080 0.000 0.640 170 G HN 1.132 nan 8.290 nan 0.000 0.510 171 V N -0.317 119.453 119.914 -0.240 0.000 3.287 171 V HA 0.619 4.728 4.120 -0.018 0.000 0.306 171 V C 0.491 176.405 176.094 -0.299 0.000 1.103 171 V CA 0.034 62.099 62.300 -0.392 0.000 1.159 171 V CB 0.541 32.255 31.823 -0.181 0.000 1.036 171 V HN 0.556 nan 8.190 nan 0.000 0.487 172 H N 1.375 120.519 119.070 0.123 0.000 2.533 172 H HA 0.864 5.409 4.556 -0.019 0.000 0.343 172 H C 0.115 175.617 175.328 0.291 0.000 1.160 172 H CA -0.074 56.138 56.048 0.274 0.000 1.218 172 H CB 1.731 31.721 29.762 0.379 0.000 1.566 172 H HN 1.138 nan 8.280 nan 0.000 0.522 173 A N 1.144 124.250 122.820 0.477 0.000 2.454 173 A HA 0.838 5.147 4.320 -0.018 0.000 0.302 173 A C -0.232 177.701 177.584 0.582 0.000 1.079 173 A CA -0.030 52.301 52.037 0.491 0.000 0.731 173 A CB 1.671 20.746 19.000 0.125 0.000 1.299 173 A HN 0.899 nan 8.150 nan 0.000 0.413 174 G N -0.740 108.365 108.800 0.508 0.000 2.554 174 G HA2 0.725 4.674 3.960 -0.018 0.000 0.306 174 G HA3 0.725 4.674 3.960 -0.018 0.000 0.306 174 G C -0.486 174.151 174.900 -0.437 0.000 1.320 174 G CA 0.358 45.361 45.100 -0.161 0.000 0.800 174 G HN 1.561 nan 8.290 nan 0.000 0.481 175 T N -1.931 112.179 114.554 -0.741 0.000 2.910 175 T HA 0.669 5.008 4.350 -0.018 0.000 0.287 175 T C -0.185 174.331 174.700 -0.306 0.000 1.050 175 T CA 0.023 61.715 62.100 -0.679 0.000 1.011 175 T CB 1.771 70.083 68.868 -0.925 0.000 1.195 175 T HN 0.786 nan 8.240 nan 0.000 0.540 176 D N 0.147 120.292 120.400 -0.425 0.000 2.414 176 D HA 0.123 4.752 4.640 -0.018 0.000 0.259 176 D C 0.889 176.991 176.300 -0.330 0.000 1.269 176 D CA -0.929 52.920 54.000 -0.251 0.000 1.028 176 D CB 0.123 40.758 40.800 -0.275 0.000 1.093 176 D HN 0.286 nan 8.370 nan 0.000 0.545 177 L N -0.364 120.599 121.223 -0.432 0.000 2.645 177 L HA 0.111 4.440 4.340 -0.018 0.000 0.234 177 L C 1.011 177.519 176.870 -0.604 0.000 1.165 177 L CA 0.818 55.166 54.840 -0.821 0.000 0.944 177 L CB -1.095 39.891 42.059 -1.788 0.000 1.149 177 L HN 0.526 nan 8.230 nan 0.000 0.446 178 E N -0.735 119.290 120.200 -0.293 0.000 2.498 178 E HA 0.164 4.503 4.350 -0.018 0.000 0.203 178 E C 1.274 177.795 176.600 -0.132 0.000 1.013 178 E CA 0.432 56.759 56.400 -0.121 0.000 0.927 178 E CB 0.636 30.301 29.700 -0.058 0.000 1.012 178 E HN 0.470 nan 8.360 nan 0.000 0.482 179 G N 2.358 111.032 108.800 -0.210 0.000 2.176 179 G HA2 -0.291 3.658 3.960 -0.018 0.000 0.253 179 G HA3 -0.291 3.658 3.960 -0.018 0.000 0.253 179 G C 0.066 174.807 174.900 -0.266 0.000 0.979 179 G CA 0.091 45.063 45.100 -0.214 0.000 0.641 179 G HN 0.139 nan 8.290 nan 0.000 0.530 180 K N 0.160 120.392 120.400 -0.279 0.000 2.227 180 K HA 0.541 4.850 4.320 -0.018 0.000 0.280 180 K C -0.066 176.311 176.600 -0.372 0.000 1.041 180 K CA -0.761 55.377 56.287 -0.248 0.000 0.905 180 K CB 0.925 33.304 32.500 -0.203 0.000 1.068 180 K HN 0.073 nan 8.250 nan 0.000 0.470 181 F N 2.080 121.871 119.950 -0.266 0.000 2.563 181 F HA -0.005 4.511 4.527 -0.019 0.000 0.363 181 F C 0.414 176.068 175.800 -0.244 0.000 1.123 181 F CA 0.248 58.129 58.000 -0.198 0.000 1.307 181 F CB 0.275 39.228 39.000 -0.079 0.000 1.115 181 F HN 0.383 nan 8.300 nan 0.000 0.592 182 Y N 2.349 122.761 120.300 0.188 0.000 2.393 182 Y HA 0.446 4.986 4.550 -0.018 0.000 0.338 182 Y C 0.828 176.793 175.900 0.108 0.000 1.029 182 Y CA 0.251 58.438 58.100 0.145 0.000 1.239 182 Y CB 0.414 39.069 38.460 0.325 0.000 1.170 182 Y HN 0.857 nan 8.280 nan 0.000 0.515 183 G N 4.288 112.878 108.800 -0.349 0.000 2.728 183 G HA2 -0.178 3.771 3.960 -0.018 0.000 0.294 183 G HA3 -0.178 3.771 3.960 -0.018 0.000 0.294 183 G C -2.439 172.094 174.900 -0.612 0.000 1.342 183 G CA -0.782 43.964 45.100 -0.590 0.000 0.866 183 G HN 0.507 nan 8.290 nan 0.000 0.534 184 P HA 0.323 nan 4.420 nan 0.000 0.253 184 P C 0.004 176.962 177.300 -0.571 0.000 1.459 184 P CA -0.036 62.704 63.100 -0.599 0.000 0.908 184 P CB -0.328 31.121 31.700 -0.419 0.000 1.470 185 F N 0.675 120.502 119.950 -0.205 0.000 2.370 185 F HA 0.405 4.921 4.527 -0.019 0.000 0.319 185 F C 1.194 176.483 175.800 -0.851 0.000 1.129 185 F CA -1.264 56.486 58.000 -0.418 0.000 1.109 185 F CB 0.290 39.089 39.000 -0.336 0.000 1.262 185 F HN -0.245 nan 8.300 nan 0.000 0.534 186 V N -1.875 117.719 119.914 -0.533 0.000 3.001 186 V HA 0.530 4.638 4.120 -0.018 0.000 0.314 186 V C -0.900 174.956 176.094 -0.395 0.000 1.099 186 V CA -1.137 60.861 62.300 -0.503 0.000 0.989 186 V CB 1.923 33.652 31.823 -0.158 0.000 1.040 186 V HN 0.714 nan 8.190 nan 0.000 0.434 187 D N 1.294 121.652 120.400 -0.071 0.000 2.994 187 D HA 0.277 4.906 4.640 -0.018 0.000 0.240 187 D C 0.268 176.694 176.300 0.210 0.000 1.195 187 D CA -0.276 53.843 54.000 0.199 0.000 0.957 187 D CB -0.423 40.647 40.800 0.450 0.000 1.105 187 D HN 0.841 nan 8.370 nan 0.000 0.477 188 R N -1.694 118.856 120.500 0.083 0.000 2.869 188 R HA 0.549 4.878 4.340 -0.018 0.000 0.263 188 R C -0.639 175.667 176.300 0.009 0.000 1.066 188 R CA -1.148 54.987 56.100 0.057 0.000 0.960 188 R CB 0.542 30.871 30.300 0.049 0.000 1.221 188 R HN -0.204 nan 8.270 nan 0.000 0.474 189 Q N 1.780 121.579 119.800 -0.001 0.000 2.844 189 Q HA 0.174 4.503 4.340 -0.018 0.000 0.235 189 Q C -0.780 175.217 176.000 -0.004 0.000 1.336 189 Q CA 0.062 55.860 55.803 -0.009 0.000 1.026 189 Q CB 0.224 28.954 28.738 -0.012 0.000 1.513 189 Q HN 0.720 nan 8.270 nan 0.000 0.577 190 T N -3.026 111.528 114.554 -0.000 0.000 2.876 190 T HA 0.716 5.054 4.350 -0.018 0.000 0.277 190 T C 0.652 175.358 174.700 0.010 0.000 0.997 190 T CA -0.371 61.732 62.100 0.005 0.000 0.966 190 T CB 1.263 70.135 68.868 0.008 0.000 1.312 190 T HN 0.187 nan 8.240 nan 0.000 0.598 191 A N 0.144 122.973 122.820 0.015 0.000 2.379 191 A HA 0.235 4.544 4.320 -0.018 0.000 0.236 191 A C 1.084 178.690 177.584 0.037 0.000 1.272 191 A CA -0.495 51.554 52.037 0.020 0.000 0.886 191 A CB -1.014 17.995 19.000 0.016 0.000 0.962 191 A HN 0.827 nan 8.150 nan 0.000 0.504 192 Q N -0.121 119.711 119.800 0.053 0.000 2.310 192 Q HA 0.325 4.654 4.340 -0.018 0.000 0.315 192 Q C -0.105 175.967 176.000 0.120 0.000 1.081 192 Q CA 0.757 56.624 55.803 0.108 0.000 0.981 192 Q CB 0.284 29.118 28.738 0.160 0.000 1.184 192 Q HN 0.434 nan 8.270 nan 0.000 0.389 193 A N 2.029 124.952 122.820 0.172 0.000 2.479 193 A HA 0.791 5.100 4.320 -0.018 0.000 0.296 193 A C -0.995 176.769 177.584 0.299 0.000 1.121 193 A CA -0.472 51.657 52.037 0.152 0.000 0.743 193 A CB 1.597 20.652 19.000 0.091 0.000 1.323 193 A HN 1.023 nan 8.150 nan 0.000 0.415 194 A N 0.264 123.224 122.820 0.233 0.000 2.388 194 A HA 0.575 4.884 4.320 -0.018 0.000 0.257 194 A C 0.899 178.608 177.584 0.208 0.000 1.095 194 A CA 0.352 52.581 52.037 0.319 0.000 0.791 194 A CB -0.263 18.849 19.000 0.186 0.000 1.029 194 A HN 1.879 nan 8.150 nan 0.000 0.489 195 G N 0.637 109.559 108.800 0.203 0.000 2.611 195 G HA2 0.434 4.383 3.960 -0.018 0.000 0.273 195 G HA3 0.434 4.383 3.960 -0.018 0.000 0.273 195 G C 0.530 175.480 174.900 0.084 0.000 1.305 195 G CA 0.290 45.458 45.100 0.113 0.000 1.010 195 G HN 1.265 nan 8.290 nan 0.000 0.509 196 T N -1.616 112.971 114.554 0.055 0.000 2.940 196 T HA 0.315 4.654 4.350 -0.018 0.000 0.309 196 T C -0.453 174.265 174.700 0.030 0.000 1.056 196 T CA -0.199 61.922 62.100 0.035 0.000 1.137 196 T CB 1.415 70.298 68.868 0.025 0.000 0.976 196 T HN 0.427 nan 8.240 nan 0.000 0.547 197 D N 0.658 121.066 120.400 0.013 0.000 2.340 197 D HA 0.580 5.208 4.640 -0.018 0.000 0.240 197 D C -0.189 176.096 176.300 -0.025 0.000 1.001 197 D CA -0.390 53.605 54.000 -0.008 0.000 0.888 197 D CB 2.058 42.849 40.800 -0.014 0.000 1.310 197 D HN 0.845 nan 8.370 nan 0.000 0.474 198 T N -1.188 113.337 114.554 -0.048 0.000 2.940 198 T HA 0.606 4.945 4.350 -0.018 0.000 0.288 198 T C -0.027 174.580 174.700 -0.155 0.000 1.045 198 T CA -0.792 61.265 62.100 -0.071 0.000 1.018 198 T CB 1.197 70.043 68.868 -0.038 0.000 1.151 198 T HN 0.199 nan 8.240 nan 0.000 0.529 199 T N 1.689 116.073 114.554 -0.284 0.000 2.869 199 T HA 0.374 4.713 4.350 -0.018 0.000 0.295 199 T C 0.484 174.940 174.700 -0.406 0.000 0.987 199 T CA -0.440 61.370 62.100 -0.484 0.000 1.109 199 T CB -0.045 68.199 68.868 -1.040 0.000 0.932 199 T HN 0.498 nan 8.240 nan 0.000 0.518 200 I N 3.959 124.355 120.570 -0.289 0.000 2.357 200 I HA 0.031 4.190 4.170 -0.018 0.000 0.300 200 I C 1.768 177.814 176.117 -0.118 0.000 1.159 200 I CA -0.221 60.978 61.300 -0.169 0.000 1.339 200 I CB -0.281 37.640 38.000 -0.132 0.000 1.458 200 I HN 0.739 nan 8.210 nan 0.000 0.577 201 T N 4.441 118.981 114.554 -0.023 0.000 2.685 201 T HA -0.235 4.104 4.350 -0.018 0.000 0.268 201 T C 1.789 176.577 174.700 0.148 0.000 1.034 201 T CA 1.478 63.709 62.100 0.219 0.000 1.149 201 T CB -0.109 68.993 68.868 0.390 0.000 0.860 201 T HN 0.525 nan 8.240 nan 0.000 0.449 202 L N 1.707 122.939 121.223 0.016 0.000 2.093 202 L HA 0.031 4.360 4.340 -0.018 0.000 0.208 202 L C 1.806 178.706 176.870 0.049 0.000 1.085 202 L CA 1.670 56.498 54.840 -0.019 0.000 0.755 202 L CB -0.877 41.042 42.059 -0.234 0.000 0.904 202 L HN 0.059 nan 8.230 nan 0.000 0.435 203 N N -0.644 118.075 118.700 0.031 0.000 2.188 203 N HA -0.116 4.613 4.740 -0.018 0.000 0.184 203 N C 1.873 177.472 175.510 0.148 0.000 1.018 203 N CA 1.566 54.664 53.050 0.081 0.000 0.858 203 N CB -0.512 37.987 38.487 0.020 0.000 0.989 203 N HN 0.266 nan 8.380 nan 0.000 0.426 204 V N 1.274 121.264 119.914 0.126 0.000 2.343 204 V HA -0.154 3.955 4.120 -0.018 0.000 0.247 204 V C 2.280 178.533 176.094 0.266 0.000 1.051 204 V CA 1.163 63.584 62.300 0.203 0.000 1.036 204 V CB -0.567 31.398 31.823 0.236 0.000 0.654 204 V HN 0.217 nan 8.190 nan 0.000 0.451 205 L N 0.195 121.539 121.223 0.201 0.000 2.042 205 L HA -0.181 4.148 4.340 -0.018 0.000 0.210 205 L C 2.748 179.784 176.870 0.276 0.000 1.076 205 L CA 1.674 56.617 54.840 0.171 0.000 0.749 205 L CB -0.834 41.315 42.059 0.150 0.000 0.893 205 L HN 0.350 nan 8.230 nan 0.000 0.432 206 A N -0.643 122.345 122.820 0.280 0.000 1.908 206 A HA -0.293 4.016 4.320 -0.018 0.000 0.218 206 A C 2.030 179.773 177.584 0.266 0.000 1.181 206 A CA 1.839 54.044 52.037 0.280 0.000 0.627 206 A CB -1.161 17.960 19.000 0.202 0.000 0.818 206 A HN 0.652 nan 8.150 nan 0.000 0.445 207 W N 0.581 121.901 121.300 0.034 0.000 2.388 207 W HA -0.101 4.548 4.660 -0.018 0.000 0.294 207 W C 1.710 178.173 176.519 -0.094 0.000 1.212 207 W CA 1.677 58.979 57.345 -0.071 0.000 1.271 207 W CB -0.247 29.187 29.460 -0.044 0.000 1.126 207 W HN 0.250 nan 8.180 nan 0.000 0.535 208 L N -0.588 120.601 121.223 -0.056 0.000 2.046 208 L HA -0.271 4.058 4.340 -0.018 0.000 0.208 208 L C 2.339 179.077 176.870 -0.220 0.000 1.077 208 L CA 1.384 56.012 54.840 -0.352 0.000 0.747 208 L CB -1.196 40.675 42.059 -0.314 0.000 0.896 208 L HN -0.008 nan 8.230 nan 0.000 0.432 209 Y N 0.040 120.307 120.300 -0.055 0.000 2.165 209 Y HA -0.283 4.255 4.550 -0.019 0.000 0.286 209 Y C 2.662 178.502 175.900 -0.101 0.000 1.155 209 Y CA 1.353 59.424 58.100 -0.049 0.000 1.164 209 Y CB -0.734 37.710 38.460 -0.026 0.000 0.978 209 Y HN 0.142 nan 8.280 nan 0.000 0.513 210 A N -0.083 122.735 122.820 -0.004 0.000 1.908 210 A HA -0.190 4.119 4.320 -0.018 0.000 0.218 210 A C 2.457 179.929 177.584 -0.188 0.000 1.181 210 A CA 2.001 53.964 52.037 -0.124 0.000 0.627 210 A CB -1.280 17.585 19.000 -0.226 0.000 0.818 210 A HN 0.424 nan 8.150 nan 0.000 0.445 211 A N -0.603 122.037 122.820 -0.300 0.000 1.902 211 A HA 0.008 4.316 4.320 -0.018 0.000 0.217 211 A C 2.221 179.749 177.584 -0.092 0.000 1.181 211 A CA 1.746 53.641 52.037 -0.237 0.000 0.623 211 A CB -0.969 17.835 19.000 -0.327 0.000 0.818 211 A HN 0.417 nan 8.150 nan 0.000 0.443 212 V N 0.442 120.319 119.914 -0.061 0.000 2.332 212 V HA -0.294 3.815 4.120 -0.018 0.000 0.248 212 V C 2.394 178.449 176.094 -0.065 0.000 1.055 212 V CA 2.109 64.349 62.300 -0.100 0.000 1.038 212 V CB -0.747 31.006 31.823 -0.115 0.000 0.651 212 V HN 0.585 nan 8.190 nan 0.000 0.450 213 I N 0.278 120.825 120.570 -0.038 0.000 2.361 213 I HA -0.199 3.960 4.170 -0.018 0.000 0.251 213 I C 1.970 178.058 176.117 -0.049 0.000 1.133 213 I CA 1.422 62.702 61.300 -0.034 0.000 1.413 213 I CB -0.457 37.528 38.000 -0.026 0.000 1.073 213 I HN 0.397 nan 8.210 nan 0.000 0.424 214 N N 0.740 119.402 118.700 -0.063 0.000 2.398 214 N HA 0.027 4.756 4.740 -0.018 0.000 0.188 214 N C 1.175 176.656 175.510 -0.048 0.000 1.122 214 N CA 0.882 53.898 53.050 -0.057 0.000 0.866 214 N CB 0.756 39.206 38.487 -0.063 0.000 0.970 214 N HN 0.499 nan 8.380 nan 0.000 0.462 215 G N 1.347 110.113 108.800 -0.055 0.000 2.134 215 G HA2 -0.187 3.762 3.960 -0.018 0.000 0.209 215 G HA3 -0.187 3.762 3.960 -0.018 0.000 0.209 215 G C -0.505 174.369 174.900 -0.043 0.000 0.993 215 G CA -0.346 44.723 45.100 -0.052 0.000 0.669 215 G HN 0.259 nan 8.290 nan 0.000 0.519 216 D N -0.246 120.126 120.400 -0.046 0.000 2.373 216 D HA 0.593 5.222 4.640 -0.018 0.000 0.227 216 D C 1.094 177.276 176.300 -0.196 0.000 1.091 216 D CA -0.483 53.518 54.000 0.001 0.000 0.840 216 D CB 0.871 41.717 40.800 0.077 0.000 1.060 216 D HN 0.299 nan 8.370 nan 0.000 0.502 217 R N 3.193 123.507 120.500 -0.310 0.000 2.541 217 R HA 0.103 4.432 4.340 -0.018 0.000 0.332 217 R C 1.613 177.477 176.300 -0.726 0.000 0.951 217 R CA -0.292 55.443 56.100 -0.609 0.000 1.136 217 R CB 0.239 30.363 30.300 -0.293 0.000 1.449 217 R HN 0.525 nan 8.270 nan 0.000 0.531 218 W N 0.852 121.893 121.300 -0.431 0.000 2.525 218 W HA -0.087 4.561 4.660 -0.020 0.000 0.259 218 W C 0.213 176.636 176.519 -0.161 0.000 1.253 218 W CA 0.296 57.518 57.345 -0.206 0.000 1.262 218 W CB -0.470 28.967 29.460 -0.039 0.000 1.122 218 W HN 0.058 nan 8.180 nan 0.000 0.607 219 F N 0.215 119.751 119.950 -0.689 0.000 2.727 219 F HA 0.444 4.958 4.527 -0.021 0.000 0.302 219 F C 0.902 176.506 175.800 -0.327 0.000 1.097 219 F CA -1.105 56.457 58.000 -0.730 0.000 1.330 219 F CB -1.303 36.950 39.000 -1.245 0.000 1.084 219 F HN -0.357 nan 8.300 nan 0.000 0.578 220 L N 2.489 123.382 121.223 -0.550 0.000 2.464 220 L HA 0.212 4.541 4.340 -0.018 0.000 0.264 220 L C -0.272 176.526 176.870 -0.121 0.000 1.199 220 L CA -0.397 54.263 54.840 -0.299 0.000 0.818 220 L CB 0.508 42.339 42.059 -0.380 0.000 1.102 220 L HN 0.389 nan 8.230 nan 0.000 0.473 221 N N -0.401 118.261 118.700 -0.063 0.000 2.972 221 N HA 0.287 5.016 4.740 -0.018 0.000 0.262 221 N C -0.253 175.187 175.510 -0.117 0.000 1.478 221 N CA -1.129 51.897 53.050 -0.039 0.000 0.841 221 N CB 0.788 39.358 38.487 0.138 0.000 1.512 221 N HN 0.465 nan 8.380 nan 0.000 0.548 222 R N -1.023 119.303 120.500 -0.289 0.000 2.297 222 R HA 0.320 4.649 4.340 -0.018 0.000 0.197 222 R C -0.437 175.656 176.300 -0.346 0.000 0.943 222 R CA -0.030 55.862 56.100 -0.347 0.000 1.038 222 R CB -0.460 29.579 30.300 -0.435 0.000 0.957 222 R HN 0.329 nan 8.270 nan 0.000 0.484 223 F N 0.859 120.806 119.950 -0.005 0.000 2.410 223 F HA 0.274 4.790 4.527 -0.019 0.000 0.334 223 F C 1.090 176.893 175.800 0.005 0.000 1.134 223 F CA -0.180 57.823 58.000 0.005 0.000 1.227 223 F CB 1.362 40.370 39.000 0.014 0.000 1.194 223 F HN -0.152 nan 8.300 nan 0.000 0.571 224 T N -0.196 114.491 114.554 0.222 0.000 2.773 224 T HA 0.617 4.956 4.350 -0.018 0.000 0.278 224 T C -1.014 173.765 174.700 0.132 0.000 1.011 224 T CA -0.390 61.791 62.100 0.135 0.000 1.014 224 T CB 1.850 70.766 68.868 0.080 0.000 1.293 224 T HN 0.692 nan 8.240 nan 0.000 0.554 225 T N 0.625 115.239 114.554 0.100 0.000 2.932 225 T HA 0.504 4.842 4.350 -0.018 0.000 0.318 225 T C -0.728 174.027 174.700 0.092 0.000 1.265 225 T CA -0.398 61.765 62.100 0.104 0.000 1.036 225 T CB 1.496 70.450 68.868 0.143 0.000 1.209 225 T HN 0.675 nan 8.240 nan 0.000 0.484 226 T N 3.763 118.372 114.554 0.091 0.000 2.932 226 T HA 0.130 4.469 4.350 -0.018 0.000 0.312 226 T C 1.609 176.388 174.700 0.133 0.000 1.071 226 T CA -0.214 61.940 62.100 0.089 0.000 1.128 226 T CB 0.539 69.451 68.868 0.073 0.000 0.984 226 T HN 0.527 nan 8.240 nan 0.000 0.549 227 L N 3.630 124.925 121.223 0.120 0.000 2.043 227 L HA -0.129 4.200 4.340 -0.018 0.000 0.212 227 L C 2.275 179.262 176.870 0.196 0.000 1.075 227 L CA 1.817 56.757 54.840 0.167 0.000 0.752 227 L CB -0.820 41.305 42.059 0.111 0.000 0.891 227 L HN 0.665 nan 8.230 nan 0.000 0.432 228 N N -0.377 118.397 118.700 0.123 0.000 2.043 228 N HA -0.213 4.515 4.740 -0.018 0.000 0.193 228 N C 1.541 177.099 175.510 0.080 0.000 1.037 228 N CA 1.987 55.091 53.050 0.090 0.000 0.851 228 N CB -0.244 38.279 38.487 0.059 0.000 1.027 228 N HN 0.389 nan 8.380 nan 0.000 0.422 229 D N -0.836 119.616 120.400 0.087 0.000 2.183 229 D HA -0.109 4.520 4.640 -0.018 0.000 0.203 229 D C 1.620 177.957 176.300 0.062 0.000 0.969 229 D CA 0.396 54.431 54.000 0.059 0.000 0.842 229 D CB -0.430 40.406 40.800 0.060 0.000 0.957 229 D HN 0.328 nan 8.370 nan 0.000 0.484 230 F N 2.246 122.209 119.950 0.022 0.000 2.102 230 F HA -0.183 4.332 4.527 -0.019 0.000 0.298 230 F C 1.856 177.675 175.800 0.031 0.000 1.105 230 F CA 1.262 59.274 58.000 0.020 0.000 1.239 230 F CB -0.260 38.759 39.000 0.031 0.000 0.991 230 F HN -0.162 nan 8.300 nan 0.000 0.474 231 N N 0.991 119.632 118.700 -0.099 0.000 2.120 231 N HA -0.155 4.574 4.740 -0.018 0.000 0.188 231 N C 2.093 177.504 175.510 -0.164 0.000 1.024 231 N CA 1.659 54.618 53.050 -0.151 0.000 0.852 231 N CB -0.671 37.854 38.487 0.063 0.000 1.003 231 N HN 0.370 nan 8.380 nan 0.000 0.424 232 L N 0.417 121.585 121.223 -0.092 0.000 2.081 232 L HA -0.176 4.153 4.340 -0.018 0.000 0.212 232 L C 2.167 178.977 176.870 -0.101 0.000 1.080 232 L CA 0.914 55.711 54.840 -0.072 0.000 0.754 232 L CB -0.376 41.660 42.059 -0.038 0.000 0.893 232 L HN 0.002 nan 8.230 nan 0.000 0.433 233 V N -0.558 119.261 119.914 -0.158 0.000 2.300 233 V HA -0.116 3.993 4.120 -0.018 0.000 0.241 233 V C 2.664 178.692 176.094 -0.110 0.000 1.034 233 V CA 1.505 63.740 62.300 -0.108 0.000 1.021 233 V CB -0.719 31.036 31.823 -0.113 0.000 0.662 233 V HN 0.413 nan 8.190 nan 0.000 0.458 234 A N -0.163 122.396 122.820 -0.434 0.000 1.948 234 A HA -0.287 4.022 4.320 -0.018 0.000 0.220 234 A C 2.197 179.744 177.584 -0.061 0.000 1.177 234 A CA 2.439 54.224 52.037 -0.420 0.000 0.636 234 A CB -0.642 17.824 19.000 -0.891 0.000 0.815 234 A HN 0.535 nan 8.150 nan 0.000 0.449 235 M N -1.061 118.494 119.600 -0.074 0.000 2.358 235 M HA -0.134 4.335 4.480 -0.018 0.000 0.264 235 M C 1.864 178.154 176.300 -0.016 0.000 1.064 235 M CA 1.358 56.661 55.300 0.005 0.000 1.093 235 M CB -0.252 32.341 32.600 -0.011 0.000 1.401 235 M HN 0.310 nan 8.290 nan 0.000 0.440 236 K N -0.609 119.746 120.400 -0.076 0.000 2.288 236 K HA -0.100 4.209 4.320 -0.018 0.000 0.201 236 K C 0.514 176.901 176.600 -0.356 0.000 1.048 236 K CA 0.983 57.125 56.287 -0.240 0.000 0.956 236 K CB 0.164 32.437 32.500 -0.377 0.000 0.746 236 K HN 0.353 nan 8.250 nan 0.000 0.461 237 Y N -0.051 120.244 120.300 -0.008 0.000 2.607 237 Y HA 0.131 4.671 4.550 -0.017 0.000 0.266 237 Y C 0.152 176.169 175.900 0.195 0.000 1.178 237 Y CA -0.579 57.555 58.100 0.057 0.000 1.226 237 Y CB 0.301 38.745 38.460 -0.026 0.000 1.144 237 Y HN 0.063 nan 8.280 nan 0.000 0.528 238 N N -0.508 118.323 118.700 0.218 0.000 2.815 238 N HA -0.258 4.471 4.740 -0.018 0.000 0.249 238 N C -1.348 174.280 175.510 0.197 0.000 1.114 238 N CA 0.357 53.505 53.050 0.162 0.000 0.717 238 N CB -1.756 36.793 38.487 0.104 0.000 1.074 238 N HN 0.270 nan 8.380 nan 0.000 0.555 239 Y N 0.984 121.316 120.300 0.054 0.000 2.310 239 Y HA 0.342 4.880 4.550 -0.019 0.000 0.326 239 Y C 0.980 176.917 175.900 0.062 0.000 1.151 239 Y CA -0.668 57.469 58.100 0.061 0.000 1.195 239 Y CB 0.743 39.249 38.460 0.076 0.000 1.210 239 Y HN 0.011 nan 8.280 nan 0.000 0.483 240 E N 4.634 124.914 120.200 0.134 0.000 2.529 240 E HA 0.008 4.347 4.350 -0.018 0.000 0.259 240 E C -2.359 174.375 176.600 0.223 0.000 0.966 240 E CA -1.385 55.099 56.400 0.141 0.000 0.937 240 E CB 0.153 29.915 29.700 0.103 0.000 0.923 240 E HN 0.322 nan 8.360 nan 0.000 0.468 241 P HA -0.060 nan 4.420 nan 0.000 0.262 241 P C -0.305 177.168 177.300 0.290 0.000 1.182 241 P CA 0.075 63.294 63.100 0.199 0.000 0.761 241 P CB 0.296 32.072 31.700 0.127 0.000 0.795 242 L N 4.679 126.118 121.223 0.360 0.000 2.276 242 L HA 0.390 4.719 4.340 -0.018 0.000 0.286 242 L C 0.673 177.650 176.870 0.177 0.000 1.061 242 L CA 0.328 55.404 54.840 0.393 0.000 0.807 242 L CB 0.664 42.969 42.059 0.409 0.000 1.177 242 L HN 0.427 nan 8.230 nan 0.000 0.429 243 T N 0.484 115.012 114.554 -0.043 0.000 2.923 243 T HA 0.269 4.608 4.350 -0.018 0.000 0.281 243 T C 0.610 175.260 174.700 -0.083 0.000 0.995 243 T CA -0.449 61.562 62.100 -0.147 0.000 0.985 243 T CB 1.287 69.948 68.868 -0.347 0.000 1.114 243 T HN 0.547 nan 8.240 nan 0.000 0.548 244 Q N 0.093 119.861 119.800 -0.053 0.000 2.167 244 Q HA -0.073 4.256 4.340 -0.018 0.000 0.202 244 Q C 1.547 177.541 176.000 -0.009 0.000 0.970 244 Q CA 1.787 57.583 55.803 -0.011 0.000 0.855 244 Q CB -0.782 27.953 28.738 -0.004 0.000 0.911 244 Q HN 0.764 nan 8.270 nan 0.000 0.438 245 D N -0.759 119.607 120.400 -0.057 0.000 2.116 245 D HA -0.181 4.448 4.640 -0.018 0.000 0.193 245 D C 1.595 177.948 176.300 0.089 0.000 0.998 245 D CA 1.599 55.591 54.000 -0.013 0.000 0.836 245 D CB -0.254 40.517 40.800 -0.047 0.000 0.951 245 D HN 0.593 nan 8.370 nan 0.000 0.449 246 H N -0.569 118.529 119.070 0.046 0.000 2.321 246 H HA -0.047 4.498 4.556 -0.018 0.000 0.300 246 H C 2.281 177.631 175.328 0.037 0.000 1.087 246 H CA 0.730 56.807 56.048 0.049 0.000 1.319 246 H CB 0.066 29.868 29.762 0.066 0.000 1.379 246 H HN -0.043 nan 8.280 nan 0.000 0.501 247 V N 1.491 121.491 119.914 0.143 0.000 2.282 247 V HA -0.290 3.819 4.120 -0.018 0.000 0.249 247 V C 1.751 177.877 176.094 0.054 0.000 1.057 247 V CA 2.107 64.452 62.300 0.075 0.000 1.032 247 V CB -0.377 31.473 31.823 0.046 0.000 0.645 247 V HN 0.478 nan 8.190 nan 0.000 0.447 248 D N -0.219 120.212 120.400 0.052 0.000 2.182 248 D HA -0.130 4.498 4.640 -0.018 0.000 0.201 248 D C 1.992 178.313 176.300 0.035 0.000 0.986 248 D CA 1.260 55.281 54.000 0.036 0.000 0.847 248 D CB -0.251 40.570 40.800 0.035 0.000 0.942 248 D HN 0.437 nan 8.370 nan 0.000 0.467 249 I N 0.298 120.904 120.570 0.060 0.000 2.315 249 I HA -0.198 3.961 4.170 -0.018 0.000 0.248 249 I C 1.972 178.098 176.117 0.014 0.000 1.117 249 I CA 0.600 61.933 61.300 0.055 0.000 1.404 249 I CB -0.042 38.011 38.000 0.088 0.000 1.071 249 I HN -0.043 nan 8.210 nan 0.000 0.419 250 L N 0.499 121.720 121.223 -0.004 0.000 2.622 250 L HA -0.019 4.310 4.340 -0.018 0.000 0.233 250 L C 2.424 179.196 176.870 -0.164 0.000 1.156 250 L CA 0.397 55.178 54.840 -0.098 0.000 0.866 250 L CB -0.955 41.077 42.059 -0.044 0.000 0.980 250 L HN 0.284 nan 8.230 nan 0.000 0.448 251 G N 1.480 110.232 108.800 -0.081 0.000 2.545 251 G HA2 -0.231 3.718 3.960 -0.018 0.000 0.217 251 G HA3 -0.231 3.718 3.960 -0.018 0.000 0.217 251 G C -0.599 174.238 174.900 -0.106 0.000 1.218 251 G CA 0.792 45.847 45.100 -0.074 0.000 0.787 251 G HN 0.299 nan 8.290 nan 0.000 0.571 252 P HA -0.115 nan 4.420 nan 0.000 0.215 252 P C 2.143 179.355 177.300 -0.147 0.000 1.163 252 P CA 0.933 63.982 63.100 -0.084 0.000 0.894 252 P CB -0.213 31.458 31.700 -0.048 0.000 0.791 253 L N -1.206 119.871 121.223 -0.244 0.000 2.079 253 L HA -0.191 4.138 4.340 -0.018 0.000 0.210 253 L C 2.610 179.152 176.870 -0.547 0.000 1.081 253 L CA 1.668 56.263 54.840 -0.409 0.000 0.752 253 L CB -0.980 40.718 42.059 -0.601 0.000 0.896 253 L HN 0.081 nan 8.230 nan 0.000 0.433 254 S N -0.503 114.878 115.700 -0.530 0.000 2.368 254 S HA -0.147 4.312 4.470 -0.018 0.000 0.224 254 S C 2.061 176.622 174.600 -0.065 0.000 1.029 254 S CA 1.212 59.272 58.200 -0.235 0.000 0.988 254 S CB -0.026 63.102 63.200 -0.119 0.000 0.838 254 S HN 0.457 nan 8.310 nan 0.000 0.462 255 A N 0.568 123.339 122.820 -0.081 0.000 1.968 255 A HA -0.024 4.285 4.320 -0.018 0.000 0.217 255 A C 2.081 179.646 177.584 -0.031 0.000 1.169 255 A CA 1.451 53.465 52.037 -0.040 0.000 0.638 255 A CB -0.695 18.282 19.000 -0.038 0.000 0.812 255 A HN 0.713 nan 8.150 nan 0.000 0.446 256 Q N -0.032 119.739 119.800 -0.049 0.000 2.046 256 Q HA -0.156 4.173 4.340 -0.018 0.000 0.200 256 Q C 1.971 177.969 176.000 -0.003 0.000 0.975 256 Q CA 2.298 58.083 55.803 -0.030 0.000 0.836 256 Q CB -0.204 28.508 28.738 -0.043 0.000 0.896 256 Q HN 0.702 nan 8.270 nan 0.000 0.428 257 T N -4.309 110.262 114.554 0.029 0.000 3.057 257 T HA 0.258 4.597 4.350 -0.018 0.000 0.254 257 T C 1.321 176.046 174.700 0.041 0.000 1.094 257 T CA 0.511 62.648 62.100 0.061 0.000 1.088 257 T CB 0.350 69.321 68.868 0.171 0.000 0.934 257 T HN 0.536 nan 8.240 nan 0.000 0.497 258 G N 1.697 110.521 108.800 0.040 0.000 2.143 258 G HA2 -0.179 3.770 3.960 -0.018 0.000 0.248 258 G HA3 -0.179 3.770 3.960 -0.018 0.000 0.248 258 G C -0.030 174.894 174.900 0.040 0.000 0.991 258 G CA 0.074 45.189 45.100 0.026 0.000 0.689 258 G HN 0.584 nan 8.290 nan 0.000 0.522 259 I N 1.140 121.770 120.570 0.100 0.000 2.336 259 I HA 0.611 4.770 4.170 -0.018 0.000 0.292 259 I C 0.998 177.205 176.117 0.151 0.000 0.991 259 I CA -0.838 60.521 61.300 0.098 0.000 1.227 259 I CB 0.982 39.016 38.000 0.056 0.000 1.366 259 I HN 0.301 nan 8.210 nan 0.000 0.466 260 A N 5.867 128.737 122.820 0.083 0.000 2.462 260 A HA 0.305 4.614 4.320 -0.018 0.000 0.243 260 A C 1.333 178.989 177.584 0.121 0.000 1.076 260 A CA -0.328 51.758 52.037 0.082 0.000 0.773 260 A CB 0.528 19.553 19.000 0.042 0.000 1.010 260 A HN 0.630 nan 8.150 nan 0.000 0.493 261 V N 3.046 123.037 119.914 0.129 0.000 2.287 261 V HA -0.270 3.839 4.120 -0.018 0.000 0.248 261 V C 2.389 178.504 176.094 0.035 0.000 1.053 261 V CA 2.233 64.620 62.300 0.145 0.000 1.027 261 V CB -1.040 30.837 31.823 0.090 0.000 0.646 261 V HN 0.836 nan 8.190 nan 0.000 0.447 262 L N -0.159 121.073 121.223 0.014 0.000 2.131 262 L HA -0.184 4.145 4.340 -0.018 0.000 0.210 262 L C 2.374 179.243 176.870 -0.001 0.000 1.092 262 L CA 1.468 56.302 54.840 -0.011 0.000 0.759 262 L CB -0.820 41.249 42.059 0.017 0.000 0.903 262 L HN 0.371 nan 8.230 nan 0.000 0.435 263 D N -0.174 120.235 120.400 0.015 0.000 2.097 263 D HA -0.224 4.405 4.640 -0.018 0.000 0.195 263 D C 2.051 178.339 176.300 -0.020 0.000 0.989 263 D CA 1.247 55.254 54.000 0.011 0.000 0.827 263 D CB -0.092 40.710 40.800 0.005 0.000 0.966 263 D HN 0.164 nan 8.370 nan 0.000 0.456 264 M N 0.124 119.691 119.600 -0.055 0.000 2.213 264 M HA -0.092 4.377 4.480 -0.018 0.000 0.263 264 M C 1.849 178.078 176.300 -0.118 0.000 1.062 264 M CA 1.111 56.330 55.300 -0.135 0.000 1.105 264 M CB -0.273 32.139 32.600 -0.313 0.000 1.385 264 M HN 0.012 nan 8.290 nan 0.000 0.417 265 C N -0.253 118.955 119.300 -0.153 0.000 2.440 265 C HA 0.022 4.471 4.460 -0.018 0.000 0.278 265 C C 2.865 177.843 174.990 -0.020 0.000 1.295 265 C CA 0.806 59.643 59.018 -0.302 0.000 1.738 265 C CB -1.720 25.665 27.740 -0.592 0.000 1.987 265 C HN 0.708 nan 8.230 nan 0.000 0.492 266 A N 0.679 123.521 122.820 0.036 0.000 1.933 266 A HA 0.021 4.330 4.320 -0.018 0.000 0.218 266 A C 2.358 180.001 177.584 0.098 0.000 1.175 266 A CA 2.082 54.183 52.037 0.107 0.000 0.628 266 A CB -0.828 18.250 19.000 0.131 0.000 0.814 266 A HN 0.570 nan 8.150 nan 0.000 0.444 267 A N -0.402 122.454 122.820 0.061 0.000 1.883 267 A HA -0.065 4.244 4.320 -0.018 0.000 0.217 267 A C 2.142 179.746 177.584 0.033 0.000 1.186 267 A CA 1.814 53.890 52.037 0.065 0.000 0.624 267 A CB -0.665 18.385 19.000 0.082 0.000 0.822 267 A HN 0.738 nan 8.150 nan 0.000 0.444 268 L N 0.210 121.443 121.223 0.017 0.000 2.046 268 L HA -0.144 4.185 4.340 -0.018 0.000 0.208 268 L C 2.323 179.195 176.870 0.003 0.000 1.077 268 L CA 2.742 57.588 54.840 0.010 0.000 0.747 268 L CB -0.678 41.426 42.059 0.075 0.000 0.896 268 L HN 0.514 nan 8.230 nan 0.000 0.432 269 K N -0.270 120.194 120.400 0.106 0.000 2.020 269 K HA -0.308 4.001 4.320 -0.018 0.000 0.212 269 K C 2.154 178.707 176.600 -0.078 0.000 1.050 269 K CA 2.184 58.474 56.287 0.007 0.000 0.929 269 K CB -0.400 32.160 32.500 0.098 0.000 0.714 269 K HN 0.584 nan 8.250 nan 0.000 0.443 270 E N 0.524 120.710 120.200 -0.023 0.000 2.118 270 E HA -0.200 4.139 4.350 -0.018 0.000 0.195 270 E C 2.151 178.732 176.600 -0.031 0.000 0.992 270 E CA 1.117 57.507 56.400 -0.016 0.000 0.804 270 E CB -0.065 29.666 29.700 0.052 0.000 0.741 270 E HN 0.412 nan 8.360 nan 0.000 0.458 271 L N 0.444 121.638 121.223 -0.048 0.000 2.141 271 L HA -0.152 4.177 4.340 -0.018 0.000 0.209 271 L C 2.471 179.252 176.870 -0.149 0.000 1.094 271 L CA 0.625 55.433 54.840 -0.054 0.000 0.763 271 L CB -0.175 41.835 42.059 -0.082 0.000 0.908 271 L HN 0.270 nan 8.230 nan 0.000 0.437 272 L N -1.093 119.944 121.223 -0.309 0.000 2.072 272 L HA -0.191 4.138 4.340 -0.018 0.000 0.205 272 L C 2.480 178.948 176.870 -0.670 0.000 1.079 272 L CA 1.182 55.625 54.840 -0.662 0.000 0.752 272 L CB -0.372 41.066 42.059 -1.035 0.000 0.906 272 L HN 0.307 nan 8.230 nan 0.000 0.436 273 Q N -0.382 119.204 119.800 -0.356 0.000 2.245 273 Q HA -0.056 4.273 4.340 -0.018 0.000 0.201 273 Q C 1.241 177.225 176.000 -0.028 0.000 0.955 273 Q CA 0.883 56.615 55.803 -0.119 0.000 0.870 273 Q CB 0.214 28.923 28.738 -0.050 0.000 0.945 273 Q HN 0.474 nan 8.270 nan 0.000 0.461 274 N N -0.920 117.763 118.700 -0.029 0.000 2.227 274 N HA 0.149 4.878 4.740 -0.018 0.000 0.196 274 N C 0.299 175.835 175.510 0.043 0.000 1.142 274 N CA 0.883 53.949 53.050 0.027 0.000 0.887 274 N CB 1.303 39.824 38.487 0.056 0.000 1.022 274 N HN 0.201 nan 8.380 nan 0.000 0.500 275 G N 1.255 110.068 108.800 0.021 0.000 2.855 275 G HA2 -0.285 3.664 3.960 -0.018 0.000 0.352 275 G HA3 -0.285 3.664 3.960 -0.018 0.000 0.352 275 G C 0.464 175.441 174.900 0.128 0.000 1.415 275 G CA 0.045 45.178 45.100 0.055 0.000 0.871 275 G HN 0.151 nan 8.290 nan 0.000 0.543 276 M N 0.451 120.145 119.600 0.156 0.000 2.502 276 M HA 0.164 4.633 4.480 -0.018 0.000 0.243 276 M C 1.320 177.707 176.300 0.145 0.000 1.130 276 M CA 0.390 55.856 55.300 0.278 0.000 1.055 276 M CB -0.097 32.680 32.600 0.295 0.000 1.457 276 M HN 0.662 nan 8.290 nan 0.000 0.488 277 N N 1.603 120.345 118.700 0.071 0.000 2.740 277 N HA -0.164 4.565 4.740 -0.018 0.000 0.248 277 N C 0.630 176.108 175.510 -0.054 0.000 1.062 277 N CA 0.928 53.979 53.050 0.002 0.000 0.704 277 N CB -1.049 37.434 38.487 -0.007 0.000 0.968 277 N HN 0.739 nan 8.380 nan 0.000 0.547 278 G N -0.612 108.174 108.800 -0.024 0.000 2.153 278 G HA2 -0.351 3.598 3.960 -0.018 0.000 0.252 278 G HA3 -0.351 3.598 3.960 -0.018 0.000 0.252 278 G C 0.243 175.093 174.900 -0.084 0.000 0.994 278 G CA 0.969 46.046 45.100 -0.037 0.000 0.698 278 G HN 0.620 nan 8.290 nan 0.000 0.521 279 R N -0.236 120.185 120.500 -0.133 0.000 2.782 279 R HA 0.723 5.052 4.340 -0.018 0.000 0.258 279 R C 0.481 176.806 176.300 0.043 0.000 1.055 279 R CA -0.010 55.956 56.100 -0.223 0.000 1.065 279 R CB 1.074 30.892 30.300 -0.803 0.000 1.172 279 R HN 0.345 nan 8.270 nan 0.000 0.510 280 T N -1.703 112.921 114.554 0.116 0.000 2.940 280 T HA 0.656 4.995 4.350 -0.018 0.000 0.288 280 T C 0.037 175.021 174.700 0.472 0.000 1.033 280 T CA -0.816 61.448 62.100 0.273 0.000 1.033 280 T CB 1.016 70.004 68.868 0.200 0.000 1.079 280 T HN 0.356 nan 8.240 nan 0.000 0.496 281 I N 2.253 123.061 120.570 0.396 0.000 2.436 281 I HA 0.315 4.474 4.170 -0.018 0.000 0.289 281 I C 0.226 176.430 176.117 0.145 0.000 1.010 281 I CA -1.267 60.149 61.300 0.193 0.000 1.098 281 I CB 1.700 39.575 38.000 -0.207 0.000 1.266 281 I HN 0.753 nan 8.210 nan 0.000 0.434 282 L N 6.649 127.901 121.223 0.049 0.000 3.941 282 L HA -0.319 4.010 4.340 -0.018 0.000 0.455 282 L C 1.308 178.411 176.870 0.387 0.000 1.179 282 L CA 0.910 55.848 54.840 0.163 0.000 0.782 282 L CB -1.638 40.427 42.059 0.011 0.000 1.679 282 L HN 1.196 nan 8.230 nan 0.000 0.871 283 G N -1.089 107.923 108.800 0.353 0.000 2.184 283 G HA2 -0.356 3.593 3.960 -0.018 0.000 0.264 283 G HA3 -0.356 3.593 3.960 -0.018 0.000 0.264 283 G C 0.296 175.361 174.900 0.274 0.000 0.975 283 G CA 0.598 45.929 45.100 0.386 0.000 0.642 283 G HN 0.787 nan 8.290 nan 0.000 0.536 284 S N -0.347 115.531 115.700 0.296 0.000 2.509 284 S HA 0.629 5.088 4.470 -0.018 0.000 0.297 284 S C 1.437 176.174 174.600 0.229 0.000 1.118 284 S CA 0.860 59.199 58.200 0.231 0.000 1.074 284 S CB 1.508 64.862 63.200 0.256 0.000 1.038 284 S HN 1.054 nan 8.310 nan 0.000 0.498 285 T N 1.816 116.455 114.554 0.141 0.000 3.107 285 T HA 0.298 4.637 4.350 -0.018 0.000 0.249 285 T C 0.547 175.314 174.700 0.111 0.000 1.096 285 T CA -0.015 62.162 62.100 0.128 0.000 1.012 285 T CB -1.111 67.805 68.868 0.080 0.000 0.977 285 T HN 0.697 nan 8.240 nan 0.000 0.527 286 I N -2.344 118.276 120.570 0.084 0.000 2.969 286 I HA 0.603 4.762 4.170 -0.018 0.000 0.307 286 I C -1.022 175.048 176.117 -0.079 0.000 1.149 286 I CA -2.036 59.273 61.300 0.014 0.000 1.008 286 I CB 1.931 39.903 38.000 -0.046 0.000 1.232 286 I HN -0.202 nan 8.210 nan 0.000 0.435 287 L N 3.408 124.559 121.223 -0.120 0.000 2.315 287 L HA 0.328 4.657 4.340 -0.018 0.000 0.283 287 L C 0.254 176.738 176.870 -0.644 0.000 1.089 287 L CA -0.142 54.504 54.840 -0.322 0.000 0.833 287 L CB 0.072 42.143 42.059 0.019 0.000 1.170 287 L HN 0.539 nan 8.230 nan 0.000 0.442 288 E N 3.307 122.638 120.200 -1.448 0.000 2.259 288 E HA 0.024 4.363 4.350 -0.018 0.000 0.281 288 E C -0.014 176.215 176.600 -0.617 0.000 1.037 288 E CA -0.058 55.704 56.400 -1.064 0.000 0.854 288 E CB 1.314 30.091 29.700 -1.537 0.000 1.051 288 E HN 0.529 nan 8.360 nan 0.000 0.409 289 D N 1.919 122.105 120.400 -0.356 0.000 2.462 289 D HA 0.001 4.630 4.640 -0.018 0.000 0.221 289 D C 0.097 176.292 176.300 -0.175 0.000 1.173 289 D CA 0.003 53.877 54.000 -0.210 0.000 0.831 289 D CB 0.152 40.818 40.800 -0.223 0.000 1.001 289 D HN 0.297 nan 8.370 nan 0.000 0.499 290 E N 0.035 120.097 120.200 -0.230 0.000 2.496 290 E HA 0.165 4.504 4.350 -0.018 0.000 0.202 290 E C -0.731 175.615 176.600 -0.423 0.000 1.021 290 E CA -0.302 55.912 56.400 -0.310 0.000 1.015 290 E CB 0.261 29.731 29.700 -0.383 0.000 1.102 290 E HN 0.205 nan 8.360 nan 0.000 0.452 291 F N 1.284 121.182 119.950 -0.087 0.000 2.427 291 F HA 0.141 4.657 4.527 -0.018 0.000 0.348 291 F C 1.010 176.824 175.800 0.022 0.000 1.125 291 F CA -1.024 56.969 58.000 -0.013 0.000 0.989 291 F CB 1.410 40.448 39.000 0.064 0.000 1.165 291 F HN -0.192 nan 8.300 nan 0.000 0.442 292 T N 0.570 115.233 114.554 0.181 0.000 2.802 292 T HA 0.163 4.502 4.350 -0.018 0.000 0.305 292 T C -1.912 172.902 174.700 0.189 0.000 1.053 292 T CA -1.474 60.722 62.100 0.159 0.000 1.058 292 T CB 1.115 70.077 68.868 0.156 0.000 0.988 292 T HN 0.270 nan 8.240 nan 0.000 0.539 293 P HA -0.076 nan 4.420 nan 0.000 0.216 293 P C 1.150 178.541 177.300 0.151 0.000 1.150 293 P CA 0.797 63.976 63.100 0.131 0.000 0.843 293 P CB -0.137 31.622 31.700 0.098 0.000 0.787 294 F N 0.802 120.783 119.950 0.053 0.000 2.146 294 F HA -0.158 4.359 4.527 -0.017 0.000 0.298 294 F C 1.640 177.479 175.800 0.065 0.000 1.096 294 F CA 1.585 59.615 58.000 0.051 0.000 1.275 294 F CB -0.610 38.423 39.000 0.055 0.000 1.008 294 F HN -0.177 nan 8.300 nan 0.000 0.480 295 D N 0.085 120.568 120.400 0.139 0.000 2.104 295 D HA -0.172 4.456 4.640 -0.018 0.000 0.194 295 D C 2.572 178.888 176.300 0.026 0.000 0.994 295 D CA 1.668 55.714 54.000 0.077 0.000 0.830 295 D CB -0.746 40.182 40.800 0.214 0.000 0.959 295 D HN 0.231 nan 8.370 nan 0.000 0.452 296 V N 0.768 120.718 119.914 0.060 0.000 2.287 296 V HA -0.220 3.889 4.120 -0.018 0.000 0.248 296 V C 2.681 178.729 176.094 -0.075 0.000 1.053 296 V CA 1.087 63.382 62.300 -0.009 0.000 1.027 296 V CB -0.483 31.356 31.823 0.028 0.000 0.646 296 V HN 0.062 nan 8.190 nan 0.000 0.447 297 V N -0.292 119.554 119.914 -0.113 0.000 2.287 297 V HA -0.275 3.834 4.120 -0.018 0.000 0.248 297 V C 2.592 178.560 176.094 -0.210 0.000 1.053 297 V CA 2.340 64.545 62.300 -0.159 0.000 1.027 297 V CB -0.758 30.963 31.823 -0.170 0.000 0.646 297 V HN 0.454 nan 8.190 nan 0.000 0.447 298 R N -0.738 119.571 120.500 -0.319 0.000 2.092 298 R HA -0.136 4.193 4.340 -0.018 0.000 0.231 298 R C 2.201 178.409 176.300 -0.154 0.000 1.119 298 R CA 1.693 57.612 56.100 -0.301 0.000 0.970 298 R CB 0.078 30.138 30.300 -0.399 0.000 0.864 298 R HN 0.625 nan 8.270 nan 0.000 0.440 299 Q N -2.139 117.595 119.800 -0.111 0.000 2.471 299 Q HA 0.076 4.405 4.340 -0.018 0.000 0.241 299 Q C 1.937 177.906 176.000 -0.053 0.000 0.886 299 Q CA 0.324 56.092 55.803 -0.058 0.000 0.953 299 Q CB 0.782 29.517 28.738 -0.005 0.000 1.108 299 Q HN 0.283 nan 8.270 nan 0.000 0.575 300 C N -0.515 118.742 119.300 -0.072 0.000 4.365 300 C HA 0.380 4.829 4.460 -0.018 0.000 0.279 300 C C 1.150 176.101 174.990 -0.065 0.000 1.476 300 C CA -0.291 58.680 59.018 -0.078 0.000 1.665 300 C CB 0.134 27.803 27.740 -0.119 0.000 2.046 300 C HN 0.194 nan 8.230 nan 0.000 0.607 301 S N 0.000 115.661 115.700 -0.065 0.000 2.498 301 S HA 0.000 4.459 4.470 -0.018 0.000 0.327 301 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 301 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517