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 3qbo_1_A DATA FIRST_RESID 3 DATA SEQUENCE QVYNFSAGPA MLPVEVLRRA QQELRDWHGL GTSVMEVSHR SKEFMQVAEE DATA SEQUENCE SEKDLRDLLN VPANYKVLFC HGGARAQFAA VPLNLLGDRN SADYVDGGYW DATA SEQUENCE AHSAIKEAQK YCTPNVIDVT THDNGLTGIQ PMKQWKLSDN AAYVHYCPNE DATA SEQUENCE TIDGIAIDEQ PDFGNKVVVA DFSSSILSRP IDVSRYGVIY AGAQKNIGPA DATA SEQUENCE GLTLVIVRED LLGKAHTALP SILDYKILAD NDSMFNTPPT FAWYLSGLVF DATA SEQUENCE KWLKEQGGLG EMEKRNQAKA ELLYGAIDRT GFYRNDVAIT NRSWMNVPFQ DATA SEQUENCE MADASLDKLF LSEAEAQGLQ ALKGHRVAGG MRASIYNAMP IEGVKALTDF DATA SEQUENCE MADFERRH 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.860 176.000 -0.233 0.000 1.003 3 Q CA 0.000 55.711 55.803 -0.153 0.000 1.022 3 Q CB 0.000 28.658 28.738 -0.134 0.000 1.108 4 V N 4.503 124.212 119.914 -0.342 0.000 2.483 4 V HA 0.636 4.756 4.120 -0.000 0.000 0.295 4 V C -1.041 174.733 176.094 -0.532 0.000 1.035 4 V CA -0.385 61.738 62.300 -0.295 0.000 0.896 4 V CB 1.200 32.916 31.823 -0.179 0.000 0.986 4 V HN 0.745 nan 8.190 nan 0.000 0.447 5 Y N 2.490 122.735 120.300 -0.092 0.000 2.442 5 Y HA 0.488 5.038 4.550 0.000 0.000 0.344 5 Y C 0.080 175.775 175.900 -0.342 0.000 0.976 5 Y CA -0.981 56.965 58.100 -0.258 0.000 1.040 5 Y CB 1.843 40.122 38.460 -0.302 0.000 1.228 5 Y HN 0.614 nan 8.280 nan 0.000 0.451 6 N N 2.724 121.253 118.700 -0.286 0.000 2.518 6 N HA 0.254 4.994 4.740 -0.000 0.000 0.254 6 N C -1.191 174.153 175.510 -0.276 0.000 0.979 6 N CA -0.574 52.370 53.050 -0.178 0.000 0.930 6 N CB 0.245 38.681 38.487 -0.086 0.000 1.152 6 N HN 0.497 nan 8.380 nan 0.000 0.505 7 F N 0.881 120.868 119.950 0.062 0.000 2.660 7 F HA 0.261 4.788 4.527 -0.000 0.000 0.297 7 F C 1.517 177.342 175.800 0.042 0.000 1.132 7 F CA -0.337 57.688 58.000 0.041 0.000 1.372 7 F CB -0.042 38.974 39.000 0.026 0.000 1.003 7 F HN 0.329 nan 8.300 nan 0.000 0.524 8 S N 0.623 116.422 115.700 0.164 0.000 2.549 8 S HA 0.302 4.772 4.470 -0.000 0.000 0.286 8 S C 1.415 176.146 174.600 0.218 0.000 1.314 8 S CA 0.168 58.464 58.200 0.160 0.000 1.062 8 S CB 1.001 64.273 63.200 0.120 0.000 0.865 8 S HN 0.402 nan 8.310 nan 0.000 0.498 9 A N 3.790 126.736 122.820 0.210 0.000 2.119 9 A HA 0.494 4.814 4.320 -0.000 0.000 0.216 9 A C 1.101 178.897 177.584 0.352 0.000 1.152 9 A CA 0.648 52.859 52.037 0.290 0.000 0.708 9 A CB -0.683 18.446 19.000 0.215 0.000 0.805 9 A HN 1.682 nan 8.150 nan 0.000 0.460 10 G N -0.470 108.461 108.800 0.219 0.000 2.158 10 G HA2 0.389 4.349 3.960 -0.000 0.000 0.238 10 G HA3 0.389 4.349 3.960 -0.000 0.000 0.238 10 G C -3.199 171.755 174.900 0.090 0.000 1.723 10 G CA -0.686 44.486 45.100 0.121 0.000 0.911 10 G HN 0.090 nan 8.290 nan 0.000 0.741 11 P HA 0.592 nan 4.420 nan 0.000 0.270 11 P C 0.250 177.580 177.300 0.049 0.000 1.227 11 P CA 0.307 63.422 63.100 0.026 0.000 0.788 11 P CB 0.986 32.696 31.700 0.016 0.000 0.926 12 A N 0.723 123.557 122.820 0.022 0.000 2.569 12 A HA 0.620 4.940 4.320 -0.000 0.000 0.290 12 A C -0.477 177.117 177.584 0.017 0.000 1.136 12 A CA -0.947 51.131 52.037 0.068 0.000 0.710 12 A CB 0.993 20.063 19.000 0.116 0.000 1.303 12 A HN 0.628 nan 8.150 nan 0.000 0.413 13 M N 0.998 120.620 119.600 0.036 0.000 2.248 13 M HA 0.255 4.735 4.480 -0.000 0.000 0.343 13 M C -1.420 174.835 176.300 -0.076 0.000 1.243 13 M CA 0.643 55.927 55.300 -0.027 0.000 1.025 13 M CB -0.296 32.287 32.600 -0.028 0.000 1.759 13 M HN 0.546 nan 8.290 nan 0.000 0.452 14 L N 6.603 127.749 121.223 -0.128 0.000 2.344 14 L HA 0.547 4.887 4.340 -0.000 0.000 0.272 14 L C -2.094 174.591 176.870 -0.307 0.000 1.035 14 L CA -2.197 52.514 54.840 -0.215 0.000 0.807 14 L CB 1.316 43.253 42.059 -0.203 0.000 1.237 14 L HN 0.574 nan 8.230 nan 0.000 0.442 15 P HA -0.037 nan 4.420 nan 0.000 0.264 15 P C 0.802 177.821 177.300 -0.468 0.000 1.193 15 P CA -0.050 62.589 63.100 -0.769 0.000 0.763 15 P CB 0.645 31.290 31.700 -1.758 0.000 0.810 16 V N 3.319 123.058 119.914 -0.291 0.000 2.469 16 V HA -0.240 3.880 4.120 -0.000 0.000 0.251 16 V C 1.905 177.917 176.094 -0.137 0.000 1.064 16 V CA 1.940 64.145 62.300 -0.158 0.000 1.066 16 V CB -0.961 30.816 31.823 -0.076 0.000 0.667 16 V HN 0.624 nan 8.190 nan 0.000 0.461 17 E N -0.564 119.543 120.200 -0.156 0.000 2.152 17 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 17 E C 2.218 178.763 176.600 -0.092 0.000 0.983 17 E CA 1.001 57.369 56.400 -0.053 0.000 0.818 17 E CB -0.116 29.644 29.700 0.100 0.000 0.758 17 E HN 0.434 nan 8.360 nan 0.000 0.467 18 V N 1.395 121.169 119.914 -0.233 0.000 2.343 18 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 18 V C 2.253 178.256 176.094 -0.151 0.000 1.051 18 V CA 1.443 63.614 62.300 -0.215 0.000 1.036 18 V CB -0.302 31.321 31.823 -0.332 0.000 0.654 18 V HN 0.286 nan 8.190 nan 0.000 0.451 19 L N -0.416 120.721 121.223 -0.143 0.000 2.056 19 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 19 L C 2.757 179.618 176.870 -0.016 0.000 1.078 19 L CA 1.659 56.456 54.840 -0.072 0.000 0.749 19 L CB -0.343 41.672 42.059 -0.072 0.000 0.901 19 L HN 0.302 nan 8.230 nan 0.000 0.433 20 R N 0.456 120.944 120.500 -0.021 0.000 2.083 20 R HA -0.246 4.094 4.340 -0.000 0.000 0.237 20 R C 2.371 178.698 176.300 0.045 0.000 1.137 20 R CA 1.987 58.094 56.100 0.013 0.000 0.951 20 R CB -0.432 29.875 30.300 0.011 0.000 0.851 20 R HN 0.184 nan 8.270 nan 0.000 0.434 21 R N -0.329 120.198 120.500 0.045 0.000 2.081 21 R HA -0.069 4.270 4.340 -0.000 0.000 0.235 21 R C 2.063 178.454 176.300 0.152 0.000 1.131 21 R CA 1.579 57.733 56.100 0.092 0.000 0.960 21 R CB -0.442 29.907 30.300 0.082 0.000 0.856 21 R HN 0.354 nan 8.270 nan 0.000 0.436 22 A N 0.775 123.674 122.820 0.130 0.000 1.902 22 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 22 A C 2.120 179.842 177.584 0.231 0.000 1.181 22 A CA 1.574 53.756 52.037 0.241 0.000 0.623 22 A CB -0.696 18.401 19.000 0.161 0.000 0.818 22 A HN 0.611 nan 8.150 nan 0.000 0.443 23 Q N -1.186 118.701 119.800 0.146 0.000 2.061 23 Q HA -0.311 4.028 4.340 -0.000 0.000 0.204 23 Q C 2.215 178.281 176.000 0.110 0.000 0.984 23 Q CA 2.082 57.952 55.803 0.111 0.000 0.846 23 Q CB -0.196 28.583 28.738 0.067 0.000 0.902 23 Q HN 0.591 nan 8.270 nan 0.000 0.421 24 Q N 0.541 120.409 119.800 0.114 0.000 2.135 24 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 24 Q C 1.126 177.211 176.000 0.141 0.000 0.981 24 Q CA 2.018 57.887 55.803 0.109 0.000 0.856 24 Q CB 0.081 28.882 28.738 0.104 0.000 0.902 24 Q HN 0.708 nan 8.270 nan 0.000 0.425 25 E N -1.042 119.281 120.200 0.205 0.000 2.501 25 E HA 0.006 4.356 4.350 -0.000 0.000 0.200 25 E C 1.318 178.049 176.600 0.219 0.000 1.016 25 E CA -0.155 56.398 56.400 0.256 0.000 0.921 25 E CB -0.108 29.837 29.700 0.408 0.000 1.034 25 E HN 0.151 nan 8.360 nan 0.000 0.468 26 L N 1.678 123.000 121.223 0.164 0.000 2.021 26 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 26 L C 2.207 179.109 176.870 0.054 0.000 1.074 26 L CA 2.020 56.921 54.840 0.103 0.000 0.760 26 L CB -0.170 41.930 42.059 0.068 0.000 0.889 26 L HN 0.107 nan 8.230 nan 0.000 0.433 27 R N -1.923 118.617 120.500 0.067 0.000 2.225 27 R HA 0.095 4.434 4.340 -0.000 0.000 0.194 27 R C -0.103 176.241 176.300 0.073 0.000 0.957 27 R CA 0.473 56.600 56.100 0.045 0.000 1.042 27 R CB 0.378 30.695 30.300 0.028 0.000 1.004 27 R HN 0.242 nan 8.270 nan 0.000 0.509 28 D N -0.276 120.190 120.400 0.110 0.000 2.375 28 D HA 0.044 4.684 4.640 -0.000 0.000 0.259 28 D C -1.684 174.741 176.300 0.208 0.000 1.235 28 D CA -0.603 53.472 54.000 0.125 0.000 0.924 28 D CB 0.306 41.152 40.800 0.076 0.000 1.143 28 D HN -0.064 nan 8.370 nan 0.000 0.529 29 W N 5.240 126.561 121.300 0.035 0.000 2.316 29 W HA 0.369 5.029 4.660 -0.000 0.000 0.308 29 W C -0.061 176.557 176.519 0.164 0.000 1.106 29 W CA -0.245 57.143 57.345 0.072 0.000 1.262 29 W CB -0.083 29.351 29.460 -0.043 0.000 1.233 29 W HN 0.512 nan 8.180 nan 0.000 0.447 30 H N 3.496 122.296 119.070 -0.449 0.000 2.791 30 H HA -0.154 4.402 4.556 -0.000 0.000 0.302 30 H C 1.537 176.708 175.328 -0.261 0.000 1.198 30 H CA 1.559 57.296 56.048 -0.518 0.000 1.145 30 H CB -1.185 27.971 29.762 -1.009 0.000 1.385 30 H HN 1.039 nan 8.280 nan 0.000 0.409 31 G N -1.211 107.546 108.800 -0.072 0.000 2.196 31 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.268 31 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.268 31 G C 1.053 175.944 174.900 -0.015 0.000 0.975 31 G CA 0.517 45.591 45.100 -0.044 0.000 0.648 31 G HN 0.430 nan 8.290 nan 0.000 0.538 32 L N 0.652 121.880 121.223 0.008 0.000 2.552 32 L HA 0.386 4.726 4.340 -0.000 0.000 0.227 32 L C 2.372 179.268 176.870 0.043 0.000 1.146 32 L CA 1.638 56.495 54.840 0.028 0.000 0.858 32 L CB -0.790 41.306 42.059 0.061 0.000 0.969 32 L HN 1.326 nan 8.230 nan 0.000 0.451 33 G N -0.359 108.469 108.800 0.048 0.000 2.166 33 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 33 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 33 G C 0.525 175.454 174.900 0.049 0.000 0.986 33 G CA 0.812 45.937 45.100 0.041 0.000 0.683 33 G HN 0.560 nan 8.290 nan 0.000 0.527 34 T N -3.094 111.509 114.554 0.080 0.000 2.901 34 T HA 0.746 5.096 4.350 -0.000 0.000 0.293 34 T C 0.117 174.877 174.700 0.100 0.000 1.084 34 T CA 0.415 62.556 62.100 0.069 0.000 1.008 34 T CB 1.990 70.890 68.868 0.054 0.000 1.170 34 T HN 1.048 nan 8.240 nan 0.000 0.509 35 S N 0.078 115.793 115.700 0.026 0.000 2.593 35 S HA 0.189 4.659 4.470 -0.000 0.000 0.269 35 S C 1.451 175.991 174.600 -0.101 0.000 1.334 35 S CA -0.318 57.864 58.200 -0.030 0.000 1.015 35 S CB 0.772 63.904 63.200 -0.113 0.000 0.912 35 S HN 0.812 nan 8.310 nan 0.000 0.541 36 V N 4.848 124.543 119.914 -0.365 0.000 2.867 36 V HA -0.099 4.021 4.120 -0.000 0.000 0.260 36 V C 1.814 177.653 176.094 -0.425 0.000 1.099 36 V CA 2.098 63.923 62.300 -0.791 0.000 1.122 36 V CB -0.562 30.213 31.823 -1.747 0.000 0.708 36 V HN 0.931 nan 8.190 nan 0.000 0.490 37 M N -1.256 118.186 119.600 -0.264 0.000 2.509 37 M HA 0.092 4.572 4.480 -0.000 0.000 0.250 37 M C 1.360 177.563 176.300 -0.162 0.000 1.132 37 M CA 0.972 56.154 55.300 -0.195 0.000 1.080 37 M CB 0.296 32.736 32.600 -0.267 0.000 1.408 37 M HN 0.331 nan 8.290 nan 0.000 0.484 38 E N -0.687 119.432 120.200 -0.135 0.000 2.538 38 E HA 0.164 4.514 4.350 -0.000 0.000 0.207 38 E C -0.419 176.138 176.600 -0.071 0.000 1.002 38 E CA -0.284 56.062 56.400 -0.091 0.000 0.952 38 E CB 1.260 30.921 29.700 -0.065 0.000 1.031 38 E HN 0.180 nan 8.360 nan 0.000 0.476 39 V N 0.701 120.562 119.914 -0.088 0.000 2.850 39 V HA 0.209 4.328 4.120 -0.000 0.000 0.315 39 V C 0.277 176.304 176.094 -0.113 0.000 1.064 39 V CA -0.865 61.403 62.300 -0.055 0.000 0.979 39 V CB 1.910 33.749 31.823 0.026 0.000 1.039 39 V HN 0.038 nan 8.190 nan 0.000 0.452 40 S N 1.130 116.770 115.700 -0.099 0.000 2.576 40 S HA 0.069 4.539 4.470 -0.000 0.000 0.276 40 S C 1.288 175.756 174.600 -0.221 0.000 1.339 40 S CA -0.242 57.854 58.200 -0.174 0.000 1.039 40 S CB 0.216 63.303 63.200 -0.189 0.000 0.902 40 S HN 0.957 nan 8.310 nan 0.000 0.516 41 H N 4.043 122.958 119.070 -0.259 0.000 2.563 41 H HA 0.190 4.746 4.556 -0.000 0.000 0.272 41 H C 0.759 176.109 175.328 0.037 0.000 1.005 41 H CA 0.207 56.053 56.048 -0.336 0.000 1.171 41 H CB 0.034 29.571 29.762 -0.376 0.000 1.351 41 H HN 0.439 nan 8.280 nan 0.000 0.602 42 R N 1.546 121.877 120.500 -0.283 0.000 2.397 42 R HA 0.098 4.437 4.340 -0.000 0.000 0.241 42 R C 0.654 176.933 176.300 -0.036 0.000 0.914 42 R CA 0.361 56.386 56.100 -0.126 0.000 1.071 42 R CB 0.391 30.559 30.300 -0.219 0.000 1.116 42 R HN 0.383 nan 8.270 nan 0.000 0.524 43 S N 0.408 116.104 115.700 -0.006 0.000 2.569 43 S HA 0.057 4.527 4.470 -0.000 0.000 0.274 43 S C 1.201 175.837 174.600 0.060 0.000 1.353 43 S CA -0.216 58.006 58.200 0.036 0.000 1.023 43 S CB 1.449 64.697 63.200 0.081 0.000 0.876 43 S HN 0.069 nan 8.310 nan 0.000 0.540 44 K N 1.053 121.476 120.400 0.038 0.000 2.103 44 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 44 K C 2.023 178.644 176.600 0.036 0.000 1.048 44 K CA 2.017 58.319 56.287 0.025 0.000 0.930 44 K CB -0.242 32.263 32.500 0.008 0.000 0.716 44 K HN 0.682 nan 8.250 nan 0.000 0.444 45 E N 0.017 120.263 120.200 0.076 0.000 2.047 45 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 45 E C 1.617 178.349 176.600 0.220 0.000 0.987 45 E CA 0.970 57.430 56.400 0.100 0.000 0.799 45 E CB -0.228 29.534 29.700 0.103 0.000 0.752 45 E HN 0.208 nan 8.360 nan 0.000 0.449 46 F N 0.272 120.282 119.950 0.100 0.000 2.206 46 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 46 F C 2.069 177.784 175.800 -0.142 0.000 1.090 46 F CA 0.923 58.902 58.000 -0.035 0.000 1.323 46 F CB -0.092 38.835 39.000 -0.120 0.000 1.028 46 F HN -0.029 nan 8.300 nan 0.000 0.492 47 M N 0.799 120.361 119.600 -0.062 0.000 2.089 47 M HA -0.313 4.167 4.480 -0.000 0.000 0.257 47 M C 2.389 178.553 176.300 -0.227 0.000 1.071 47 M CA 2.243 57.459 55.300 -0.140 0.000 1.096 47 M CB -0.984 31.603 32.600 -0.022 0.000 1.330 47 M HN 0.461 nan 8.290 nan 0.000 0.403 48 Q N -0.651 119.056 119.800 -0.155 0.000 2.030 48 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 48 Q C 1.798 177.680 176.000 -0.197 0.000 0.986 48 Q CA 2.597 58.327 55.803 -0.121 0.000 0.843 48 Q CB -0.437 28.265 28.738 -0.060 0.000 0.904 48 Q HN 0.365 nan 8.270 nan 0.000 0.420 49 V N 1.705 121.436 119.914 -0.304 0.000 2.278 49 V HA -0.358 3.762 4.120 -0.000 0.000 0.251 49 V C 2.576 178.313 176.094 -0.595 0.000 1.062 49 V CA 2.130 64.174 62.300 -0.426 0.000 1.038 49 V CB -1.423 30.015 31.823 -0.640 0.000 0.646 49 V HN 0.611 nan 8.190 nan 0.000 0.447 50 A N -0.438 121.824 122.820 -0.930 0.000 1.877 50 A HA -0.259 4.061 4.320 -0.000 0.000 0.216 50 A C 2.181 179.661 177.584 -0.172 0.000 1.186 50 A CA 2.058 53.602 52.037 -0.821 0.000 0.620 50 A CB -0.498 17.961 19.000 -0.901 0.000 0.822 50 A HN 0.657 nan 8.150 nan 0.000 0.443 51 E N -0.359 119.765 120.200 -0.127 0.000 2.047 51 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 51 E C 2.051 178.678 176.600 0.044 0.000 0.987 51 E CA 1.239 57.644 56.400 0.009 0.000 0.799 51 E CB -0.215 29.484 29.700 -0.001 0.000 0.752 51 E HN 0.713 nan 8.360 nan 0.000 0.449 52 E N 0.590 120.794 120.200 0.007 0.000 2.085 52 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 52 E C 2.301 178.983 176.600 0.136 0.000 0.994 52 E CA 1.589 58.021 56.400 0.054 0.000 0.801 52 E CB -0.109 29.611 29.700 0.034 0.000 0.743 52 E HN 0.209 nan 8.360 nan 0.000 0.453 53 S N 0.563 116.366 115.700 0.171 0.000 2.387 53 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 53 S C 2.034 176.916 174.600 0.471 0.000 1.026 53 S CA 1.262 59.697 58.200 0.391 0.000 0.972 53 S CB -0.090 63.337 63.200 0.378 0.000 0.814 53 S HN 0.280 nan 8.310 nan 0.000 0.477 54 E N 1.662 122.107 120.200 0.408 0.000 2.077 54 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 54 E C 2.067 178.767 176.600 0.166 0.000 0.989 54 E CA 1.386 58.004 56.400 0.364 0.000 0.800 54 E CB -0.193 29.726 29.700 0.365 0.000 0.746 54 E HN 0.633 nan 8.360 nan 0.000 0.452 55 K N 0.826 121.306 120.400 0.133 0.000 2.026 55 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 55 K C 1.661 178.284 176.600 0.039 0.000 1.048 55 K CA 2.121 58.450 56.287 0.070 0.000 0.929 55 K CB -0.141 32.396 32.500 0.062 0.000 0.713 55 K HN 0.062 nan 8.250 nan 0.000 0.439 56 D N 0.304 120.750 120.400 0.077 0.000 2.149 56 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 56 D C 1.774 178.003 176.300 -0.118 0.000 0.990 56 D CA 0.951 54.978 54.000 0.044 0.000 0.839 56 D CB -0.189 40.719 40.800 0.180 0.000 0.948 56 D HN 0.193 nan 8.370 nan 0.000 0.460 57 L N 0.846 121.930 121.223 -0.231 0.000 2.056 57 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 57 L C 2.127 178.829 176.870 -0.279 0.000 1.078 57 L CA 1.511 56.062 54.840 -0.480 0.000 0.749 57 L CB -0.223 41.515 42.059 -0.535 0.000 0.901 57 L HN -0.143 nan 8.230 nan 0.000 0.433 58 R N -0.441 119.964 120.500 -0.158 0.000 2.081 58 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 58 R C 1.877 178.110 176.300 -0.112 0.000 1.131 58 R CA 1.571 57.598 56.100 -0.121 0.000 0.960 58 R CB -0.496 29.770 30.300 -0.056 0.000 0.856 58 R HN 0.414 nan 8.270 nan 0.000 0.436 59 D N 0.626 120.973 120.400 -0.090 0.000 2.097 59 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 59 D C 1.966 178.207 176.300 -0.098 0.000 0.989 59 D CA 1.068 55.024 54.000 -0.073 0.000 0.827 59 D CB -0.142 40.631 40.800 -0.045 0.000 0.966 59 D HN 0.141 nan 8.370 nan 0.000 0.456 60 L N -0.140 121.002 121.223 -0.135 0.000 2.056 60 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 60 L C 2.256 179.036 176.870 -0.150 0.000 1.078 60 L CA 0.717 55.475 54.840 -0.136 0.000 0.749 60 L CB -0.051 41.908 42.059 -0.167 0.000 0.901 60 L HN 0.009 nan 8.230 nan 0.000 0.433 61 L N -0.896 120.209 121.223 -0.196 0.000 2.585 61 L HA 0.109 4.449 4.340 -0.000 0.000 0.226 61 L C 0.130 176.887 176.870 -0.188 0.000 1.113 61 L CA -0.085 54.626 54.840 -0.216 0.000 0.876 61 L CB 0.044 41.929 42.059 -0.289 0.000 1.072 61 L HN 0.351 nan 8.230 nan 0.000 0.468 62 N N 0.592 119.202 118.700 -0.150 0.000 2.708 62 N HA -0.134 4.606 4.740 -0.000 0.000 0.255 62 N C -0.490 174.933 175.510 -0.144 0.000 1.046 62 N CA 0.299 53.277 53.050 -0.120 0.000 0.715 62 N CB -1.433 36.995 38.487 -0.097 0.000 0.895 62 N HN -0.032 nan 8.380 nan 0.000 0.545 63 V N 0.913 120.730 119.914 -0.162 0.000 2.555 63 V HA 0.227 4.347 4.120 -0.000 0.000 0.286 63 V C -1.344 174.702 176.094 -0.079 0.000 1.044 63 V CA -0.827 61.358 62.300 -0.192 0.000 1.026 63 V CB 0.798 32.505 31.823 -0.193 0.000 0.981 63 V HN 0.133 nan 8.190 nan 0.000 0.480 64 P HA 0.267 nan 4.420 nan 0.000 0.274 64 P C 0.655 178.040 177.300 0.142 0.000 1.237 64 P CA -0.296 62.859 63.100 0.092 0.000 0.793 64 P CB 0.777 32.588 31.700 0.185 0.000 0.977 65 A N 2.324 125.198 122.820 0.090 0.000 2.024 65 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 65 A C 1.575 179.200 177.584 0.068 0.000 1.164 65 A CA 1.801 53.878 52.037 0.067 0.000 0.643 65 A CB -1.261 17.763 19.000 0.040 0.000 0.806 65 A HN 0.736 nan 8.150 nan 0.000 0.451 66 N N -1.415 117.327 118.700 0.070 0.000 2.521 66 N HA -0.032 4.708 4.740 -0.000 0.000 0.188 66 N C -0.566 174.850 175.510 -0.157 0.000 1.146 66 N CA 0.192 53.214 53.050 -0.046 0.000 0.893 66 N CB -0.355 38.066 38.487 -0.109 0.000 0.975 66 N HN 0.489 nan 8.380 nan 0.000 0.451 67 Y N 0.892 121.173 120.300 -0.031 0.000 2.360 67 Y HA 0.355 4.905 4.550 -0.000 0.000 0.337 67 Y C 0.574 176.439 175.900 -0.059 0.000 1.039 67 Y CA -0.863 57.206 58.100 -0.052 0.000 1.109 67 Y CB 1.315 39.735 38.460 -0.068 0.000 1.201 67 Y HN -0.278 nan 8.280 nan 0.000 0.458 68 K N 2.339 122.773 120.400 0.058 0.000 2.174 68 K HA 0.470 4.790 4.320 -0.000 0.000 0.275 68 K C -1.004 175.573 176.600 -0.039 0.000 1.015 68 K CA -0.615 55.676 56.287 0.008 0.000 0.933 68 K CB 1.763 34.251 32.500 -0.020 0.000 1.025 68 K HN 0.372 nan 8.250 nan 0.000 0.463 69 V N 4.971 124.849 119.914 -0.060 0.000 2.326 69 V HA 0.351 4.471 4.120 -0.000 0.000 0.281 69 V C -0.126 175.827 176.094 -0.236 0.000 1.015 69 V CA -0.738 61.452 62.300 -0.183 0.000 0.823 69 V CB 0.791 32.523 31.823 -0.153 0.000 1.009 69 V HN 0.492 nan 8.190 nan 0.000 0.436 70 L N 4.869 125.878 121.223 -0.356 0.000 2.334 70 L HA 0.689 5.029 4.340 -0.000 0.000 0.273 70 L C -1.059 175.478 176.870 -0.556 0.000 1.013 70 L CA -0.498 54.174 54.840 -0.280 0.000 0.816 70 L CB 1.984 43.962 42.059 -0.134 0.000 1.278 70 L HN 0.405 nan 8.230 nan 0.000 0.431 71 F N 0.676 120.447 119.950 -0.298 0.000 2.467 71 F HA 0.516 5.043 4.527 -0.000 0.000 0.336 71 F C -0.020 175.570 175.800 -0.349 0.000 1.123 71 F CA -0.573 57.143 58.000 -0.473 0.000 0.964 71 F CB 1.654 40.016 39.000 -1.064 0.000 1.136 71 F HN 0.328 nan 8.300 nan 0.000 0.447 72 C N 2.227 121.454 119.300 -0.122 0.000 2.707 72 C HA 0.462 4.922 4.460 -0.000 0.000 0.313 72 C C -0.017 174.892 174.990 -0.135 0.000 1.209 72 C CA -0.860 58.104 59.018 -0.090 0.000 1.635 72 C CB 1.473 29.201 27.740 -0.021 0.000 2.206 72 C HN 0.693 nan 8.230 nan 0.000 0.485 73 H N 0.238 119.317 119.070 0.013 0.000 2.615 73 H HA 0.401 4.957 4.556 -0.000 0.000 0.363 73 H C 1.121 176.440 175.328 -0.014 0.000 1.148 73 H CA 1.590 57.641 56.048 0.005 0.000 1.401 73 H CB 0.740 30.511 29.762 0.015 0.000 1.461 73 H HN 1.127 nan 8.280 nan 0.000 0.588 74 G N 0.577 109.448 108.800 0.118 0.000 2.192 74 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.193 74 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.193 74 G C 0.607 175.495 174.900 -0.020 0.000 0.999 74 G CA 0.184 45.312 45.100 0.046 0.000 0.659 74 G HN 1.261 nan 8.290 nan 0.000 0.503 75 G N -0.768 108.010 108.800 -0.036 0.000 2.782 75 G HA2 0.297 4.257 3.960 -0.000 0.000 0.228 75 G HA3 0.297 4.257 3.960 -0.000 0.000 0.228 75 G C 1.076 175.885 174.900 -0.152 0.000 1.372 75 G CA 1.089 46.139 45.100 -0.083 0.000 0.862 75 G HN 1.857 nan 8.290 nan 0.000 0.547 76 A N -0.637 122.055 122.820 -0.213 0.000 2.016 76 A HA 0.147 4.467 4.320 -0.000 0.000 0.217 76 A C 2.363 179.539 177.584 -0.681 0.000 1.162 76 A CA 1.860 53.724 52.037 -0.288 0.000 0.662 76 A CB -0.225 18.689 19.000 -0.144 0.000 0.812 76 A HN 0.697 nan 8.150 nan 0.000 0.450 77 R N -0.309 119.803 120.500 -0.648 0.000 2.152 77 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 77 R C 2.331 178.434 176.300 -0.329 0.000 1.117 77 R CA 1.025 56.704 56.100 -0.702 0.000 0.981 77 R CB -0.378 29.782 30.300 -0.235 0.000 0.870 77 R HN 0.521 nan 8.270 nan 0.000 0.451 78 A N 0.876 123.564 122.820 -0.220 0.000 1.933 78 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 78 A C 1.970 179.461 177.584 -0.155 0.000 1.175 78 A CA 1.068 53.033 52.037 -0.120 0.000 0.628 78 A CB -0.166 18.786 19.000 -0.079 0.000 0.814 78 A HN 0.160 nan 8.150 nan 0.000 0.444 79 Q N -0.941 118.690 119.800 -0.282 0.000 2.224 79 Q HA -0.074 4.266 4.340 -0.000 0.000 0.203 79 Q C 1.691 177.577 176.000 -0.191 0.000 0.970 79 Q CA 0.850 56.429 55.803 -0.374 0.000 0.865 79 Q CB -0.539 27.674 28.738 -0.876 0.000 0.922 79 Q HN 0.698 nan 8.270 nan 0.000 0.445 80 F N 0.443 120.303 119.950 -0.150 0.000 2.250 80 F HA -0.120 4.407 4.527 -0.000 0.000 0.301 80 F C 2.201 178.002 175.800 0.001 0.000 1.077 80 F CA 0.799 58.787 58.000 -0.019 0.000 1.348 80 F CB -1.079 37.964 39.000 0.072 0.000 1.040 80 F HN 0.064 nan 8.300 nan 0.000 0.509 81 A N -0.584 122.318 122.820 0.137 0.000 1.956 81 A HA 0.342 4.662 4.320 -0.000 0.000 0.212 81 A C 2.351 179.784 177.584 -0.251 0.000 1.188 81 A CA 0.856 52.896 52.037 0.005 0.000 0.675 81 A CB -0.934 18.123 19.000 0.095 0.000 0.845 81 A HN 0.199 nan 8.150 nan 0.000 0.455 82 A N -0.345 122.357 122.820 -0.197 0.000 1.968 82 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 82 A C 2.138 179.539 177.584 -0.305 0.000 1.169 82 A CA 1.497 53.352 52.037 -0.303 0.000 0.638 82 A CB -0.719 18.111 19.000 -0.283 0.000 0.812 82 A HN 0.281 nan 8.150 nan 0.000 0.446 83 V N 0.897 120.718 119.914 -0.154 0.000 2.233 83 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 83 V C -0.170 175.875 176.094 -0.083 0.000 1.050 83 V CA 2.650 64.895 62.300 -0.092 0.000 1.010 83 V CB -1.399 30.393 31.823 -0.051 0.000 0.637 83 V HN 0.394 nan 8.190 nan 0.000 0.444 84 P HA -0.120 nan 4.420 nan 0.000 0.217 84 P C 1.929 179.201 177.300 -0.047 0.000 1.150 84 P CA 1.456 64.645 63.100 0.147 0.000 0.832 84 P CB -0.059 31.738 31.700 0.162 0.000 0.787 85 L N -0.695 120.341 121.223 -0.311 0.000 2.017 85 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 85 L C 2.286 179.067 176.870 -0.148 0.000 1.073 85 L CA 1.462 56.122 54.840 -0.299 0.000 0.745 85 L CB -0.904 40.884 42.059 -0.451 0.000 0.894 85 L HN 0.010 nan 8.230 nan 0.000 0.432 86 N N -0.284 118.284 118.700 -0.219 0.000 2.309 86 N HA -0.075 4.665 4.740 -0.000 0.000 0.182 86 N C 1.720 177.237 175.510 0.012 0.000 1.018 86 N CA 1.182 54.131 53.050 -0.169 0.000 0.876 86 N CB 0.258 38.519 38.487 -0.377 0.000 0.972 86 N HN 0.369 nan 8.380 nan 0.000 0.434 87 L N -0.190 121.077 121.223 0.074 0.000 2.609 87 L HA 0.190 4.530 4.340 -0.000 0.000 0.230 87 L C 2.007 179.037 176.870 0.267 0.000 1.064 87 L CA 0.076 55.024 54.840 0.180 0.000 0.873 87 L CB 0.001 42.137 42.059 0.129 0.000 1.139 87 L HN -0.021 nan 8.230 nan 0.000 0.490 88 L N 0.472 121.852 121.223 0.262 0.000 2.081 88 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 88 L C 1.727 178.674 176.870 0.129 0.000 1.080 88 L CA 1.350 56.309 54.840 0.199 0.000 0.754 88 L CB -0.936 41.221 42.059 0.165 0.000 0.893 88 L HN 0.507 nan 8.230 nan 0.000 0.433 89 G N 0.053 108.921 108.800 0.113 0.000 2.574 89 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.286 89 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.286 89 G C 0.320 175.254 174.900 0.056 0.000 1.212 89 G CA 0.409 45.553 45.100 0.075 0.000 0.979 89 G HN 0.300 nan 8.290 nan 0.000 0.557 90 D N 1.329 121.753 120.400 0.040 0.000 2.317 90 D HA 0.076 4.716 4.640 -0.000 0.000 0.211 90 D C 1.806 178.124 176.300 0.031 0.000 0.966 90 D CA 0.794 54.810 54.000 0.028 0.000 0.876 90 D CB 0.025 40.835 40.800 0.017 0.000 0.927 90 D HN 0.468 nan 8.370 nan 0.000 0.519 91 R N 0.197 120.718 120.500 0.035 0.000 2.541 91 R HA 0.269 4.609 4.340 -0.000 0.000 0.263 91 R C 0.808 177.124 176.300 0.026 0.000 1.112 91 R CA -0.310 55.804 56.100 0.022 0.000 1.170 91 R CB 0.424 30.729 30.300 0.008 0.000 1.167 91 R HN -0.114 nan 8.270 nan 0.000 0.582 92 N N -1.125 117.581 118.700 0.009 0.000 2.197 92 N HA 0.017 4.757 4.740 -0.000 0.000 0.201 92 N C -1.176 174.332 175.510 -0.002 0.000 1.148 92 N CA 0.037 53.094 53.050 0.013 0.000 0.883 92 N CB 0.714 39.206 38.487 0.008 0.000 1.012 92 N HN 0.543 nan 8.380 nan 0.000 0.507 93 S N -1.592 114.088 115.700 -0.032 0.000 2.727 93 S HA 0.858 5.328 4.470 -0.000 0.000 0.278 93 S C -1.430 173.075 174.600 -0.159 0.000 1.186 93 S CA -0.476 57.690 58.200 -0.058 0.000 0.836 93 S CB 1.276 64.455 63.200 -0.036 0.000 1.186 93 S HN 0.162 nan 8.310 nan 0.000 0.499 94 A N 0.172 122.874 122.820 -0.196 0.000 2.566 94 A HA 0.770 5.090 4.320 -0.000 0.000 0.292 94 A C -1.950 175.551 177.584 -0.140 0.000 1.112 94 A CA -0.751 51.030 52.037 -0.427 0.000 0.707 94 A CB 1.152 19.369 19.000 -1.305 0.000 1.302 94 A HN 0.725 nan 8.150 nan 0.000 0.409 95 D N 0.626 120.925 120.400 -0.169 0.000 2.225 95 D HA 0.475 5.115 4.640 -0.000 0.000 0.248 95 D C -1.483 174.781 176.300 -0.060 0.000 1.096 95 D CA 0.916 54.890 54.000 -0.044 0.000 0.863 95 D CB 0.786 41.543 40.800 -0.071 0.000 1.156 95 D HN 0.349 nan 8.370 nan 0.000 0.450 96 Y N 0.796 121.094 120.300 -0.002 0.000 2.345 96 Y HA 0.239 4.789 4.550 -0.000 0.000 0.331 96 Y C 0.110 175.993 175.900 -0.028 0.000 0.959 96 Y CA -0.852 57.278 58.100 0.050 0.000 1.204 96 Y CB 1.469 39.925 38.460 -0.007 0.000 1.135 96 Y HN 0.044 nan 8.280 nan 0.000 0.477 97 V N 3.881 123.827 119.914 0.054 0.000 2.470 97 V HA 0.061 4.181 4.120 -0.000 0.000 0.276 97 V C -0.176 175.897 176.094 -0.035 0.000 1.040 97 V CA -0.079 62.126 62.300 -0.158 0.000 1.008 97 V CB 0.863 32.455 31.823 -0.385 0.000 0.990 97 V HN 0.626 nan 8.190 nan 0.000 0.477 98 D N 4.308 124.660 120.400 -0.081 0.000 2.472 98 D HA 0.458 5.097 4.640 -0.000 0.000 0.234 98 D C 0.568 176.853 176.300 -0.026 0.000 1.088 98 D CA -0.263 53.739 54.000 0.004 0.000 0.882 98 D CB 1.285 42.108 40.800 0.039 0.000 1.037 98 D HN 0.609 nan 8.370 nan 0.000 0.520 99 G N 1.726 110.532 108.800 0.009 0.000 4.100 99 G HA2 0.569 4.529 3.960 -0.000 0.000 0.294 99 G HA3 0.569 4.529 3.960 -0.000 0.000 0.294 99 G C 0.452 175.387 174.900 0.058 0.000 1.040 99 G CA 0.016 45.124 45.100 0.012 0.000 0.829 99 G HN 0.741 nan 8.290 nan 0.000 0.505 100 G N -1.046 107.800 108.800 0.076 0.000 2.343 100 G HA2 0.179 4.139 3.960 -0.000 0.000 0.289 100 G HA3 0.179 4.139 3.960 -0.000 0.000 0.289 100 G C 0.087 175.048 174.900 0.101 0.000 1.295 100 G CA -0.111 45.040 45.100 0.086 0.000 0.869 100 G HN 0.077 nan 8.290 nan 0.000 0.522 101 Y N -0.258 119.991 120.300 -0.085 0.000 2.128 101 Y HA -0.084 4.466 4.550 -0.000 0.000 0.284 101 Y C 2.512 178.318 175.900 -0.156 0.000 1.154 101 Y CA 2.830 60.790 58.100 -0.233 0.000 1.149 101 Y CB -0.135 38.018 38.460 -0.511 0.000 0.976 101 Y HN 0.549 nan 8.280 nan 0.000 0.505 102 W N -0.567 120.916 121.300 0.305 0.000 2.453 102 W HA -0.023 4.637 4.660 -0.000 0.000 0.289 102 W C 2.665 179.246 176.519 0.103 0.000 1.215 102 W CA 1.062 58.579 57.345 0.287 0.000 1.297 102 W CB -0.578 29.098 29.460 0.359 0.000 1.113 102 W HN 0.101 nan 8.180 nan 0.000 0.551 103 A N -0.509 122.504 122.820 0.320 0.000 1.908 103 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 103 A C 1.855 179.471 177.584 0.053 0.000 1.181 103 A CA 1.912 54.075 52.037 0.211 0.000 0.627 103 A CB -1.234 17.881 19.000 0.191 0.000 0.818 103 A HN 0.448 nan 8.150 nan 0.000 0.445 104 H N -0.124 118.891 119.070 -0.091 0.000 2.357 104 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 104 H C 2.333 177.485 175.328 -0.294 0.000 1.082 104 H CA 1.717 57.644 56.048 -0.202 0.000 1.342 104 H CB 0.055 29.665 29.762 -0.254 0.000 1.389 104 H HN 0.471 nan 8.280 nan 0.000 0.511 105 S N 0.279 115.824 115.700 -0.258 0.000 2.387 105 S HA -0.185 4.285 4.470 -0.000 0.000 0.230 105 S C 2.366 176.682 174.600 -0.474 0.000 1.035 105 S CA 1.047 59.102 58.200 -0.242 0.000 1.014 105 S CB -0.318 62.961 63.200 0.132 0.000 0.836 105 S HN 0.591 nan 8.310 nan 0.000 0.466 106 A N 1.037 123.320 122.820 -0.895 0.000 1.929 106 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 106 A C 2.046 179.256 177.584 -0.622 0.000 1.176 106 A CA 0.984 52.322 52.037 -1.165 0.000 0.628 106 A CB -0.608 17.826 19.000 -0.943 0.000 0.816 106 A HN 0.466 nan 8.150 nan 0.000 0.444 107 I N -0.205 119.998 120.570 -0.611 0.000 2.163 107 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 107 I C 2.508 178.298 176.117 -0.544 0.000 1.085 107 I CA 1.980 62.825 61.300 -0.758 0.000 1.347 107 I CB -0.154 37.454 38.000 -0.654 0.000 1.044 107 I HN 0.356 nan 8.210 nan 0.000 0.408 108 K N 0.672 120.809 120.400 -0.437 0.000 2.147 108 K HA -0.258 4.062 4.320 -0.000 0.000 0.205 108 K C 2.029 178.519 176.600 -0.183 0.000 1.049 108 K CA 1.693 57.810 56.287 -0.284 0.000 0.936 108 K CB 0.067 32.445 32.500 -0.203 0.000 0.722 108 K HN 0.203 nan 8.250 nan 0.000 0.446 109 E N 0.211 120.332 120.200 -0.132 0.000 2.122 109 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 109 E C 1.643 178.232 176.600 -0.017 0.000 0.977 109 E CA 1.033 57.429 56.400 -0.007 0.000 0.820 109 E CB -0.099 29.711 29.700 0.183 0.000 0.770 109 E HN 0.351 nan 8.360 nan 0.000 0.462 110 A N 0.793 123.559 122.820 -0.090 0.000 1.948 110 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 110 A C 2.047 179.574 177.584 -0.096 0.000 1.177 110 A CA 1.868 53.879 52.037 -0.042 0.000 0.636 110 A CB -0.731 18.038 19.000 -0.385 0.000 0.815 110 A HN 0.414 nan 8.150 nan 0.000 0.449 111 Q N -0.628 119.053 119.800 -0.199 0.000 2.443 111 Q HA -0.161 4.179 4.340 -0.000 0.000 0.213 111 Q C 1.730 177.592 176.000 -0.229 0.000 0.982 111 Q CA 1.337 57.026 55.803 -0.191 0.000 0.894 111 Q CB -0.169 28.457 28.738 -0.186 0.000 0.947 111 Q HN 0.690 nan 8.270 nan 0.000 0.480 112 K N -0.497 119.677 120.400 -0.377 0.000 2.155 112 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 112 K C 0.757 176.964 176.600 -0.656 0.000 1.052 112 K CA 1.062 56.961 56.287 -0.646 0.000 0.948 112 K CB 0.228 32.068 32.500 -1.101 0.000 0.728 112 K HN 0.254 nan 8.250 nan 0.000 0.448 113 Y N -1.024 119.243 120.300 -0.056 0.000 2.481 113 Y HA 0.187 4.737 4.550 -0.000 0.000 0.247 113 Y C 0.770 176.658 175.900 -0.020 0.000 1.151 113 Y CA -0.994 57.079 58.100 -0.044 0.000 1.238 113 Y CB 0.182 38.626 38.460 -0.028 0.000 1.179 113 Y HN 0.165 nan 8.280 nan 0.000 0.524 114 C N -2.628 116.710 119.300 0.063 0.000 3.253 114 C HA 0.642 5.102 4.460 -0.000 0.000 0.361 114 C C -0.323 174.651 174.990 -0.027 0.000 1.498 114 C CA -0.532 58.508 59.018 0.036 0.000 1.163 114 C CB 1.160 28.942 27.740 0.069 0.000 1.687 114 C HN 0.230 nan 8.230 nan 0.000 0.430 115 T N -0.867 113.669 114.554 -0.030 0.000 3.154 115 T HA 0.622 4.972 4.350 -0.000 0.000 0.381 115 T C -2.640 172.024 174.700 -0.059 0.000 1.368 115 T CA -0.892 61.175 62.100 -0.054 0.000 1.155 115 T CB 0.185 69.029 68.868 -0.040 0.000 1.120 115 T HN 0.819 nan 8.240 nan 0.000 0.570 116 P HA 0.126 nan 4.420 nan 0.000 0.271 116 P C -0.278 176.994 177.300 -0.047 0.000 1.220 116 P CA -0.239 62.809 63.100 -0.087 0.000 0.768 116 P CB 0.554 32.048 31.700 -0.343 0.000 0.848 117 N N 2.736 121.445 118.700 0.016 0.000 2.415 117 N HA 0.118 4.858 4.740 -0.000 0.000 0.250 117 N C -0.600 174.925 175.510 0.025 0.000 1.127 117 N CA -0.442 52.610 53.050 0.004 0.000 0.945 117 N CB 0.288 38.772 38.487 -0.005 0.000 1.196 117 N HN 0.085 nan 8.380 nan 0.000 0.499 118 V N 6.388 126.294 119.914 -0.014 0.000 2.381 118 V HA 0.122 4.242 4.120 -0.000 0.000 0.257 118 V C 0.547 176.627 176.094 -0.024 0.000 1.057 118 V CA -0.056 62.233 62.300 -0.018 0.000 1.013 118 V CB -0.093 31.698 31.823 -0.054 0.000 1.069 118 V HN 0.534 nan 8.190 nan 0.000 0.484 119 I N 4.230 124.779 120.570 -0.036 0.000 2.297 119 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 119 I C 0.101 176.138 176.117 -0.132 0.000 1.033 119 I CA -0.354 60.893 61.300 -0.089 0.000 1.253 119 I CB 1.083 39.006 38.000 -0.129 0.000 1.396 119 I HN 0.463 nan 8.210 nan 0.000 0.476 120 D N 6.035 126.379 120.400 -0.093 0.000 2.277 120 D HA 0.184 4.824 4.640 -0.000 0.000 0.249 120 D C 0.165 176.387 176.300 -0.129 0.000 1.134 120 D CA -0.043 53.907 54.000 -0.083 0.000 0.863 120 D CB 1.905 42.690 40.800 -0.024 0.000 1.143 120 D HN 0.242 nan 8.370 nan 0.000 0.458 121 V N 2.941 122.753 119.914 -0.169 0.000 3.346 121 V HA 0.073 4.193 4.120 -0.000 0.000 0.309 121 V C 0.471 176.495 176.094 -0.117 0.000 1.457 121 V CA 0.401 62.572 62.300 -0.216 0.000 1.069 121 V CB 0.313 31.858 31.823 -0.463 0.000 0.944 121 V HN 0.778 nan 8.190 nan 0.000 0.449 122 T N 0.387 114.872 114.554 -0.116 0.000 2.832 122 T HA 0.481 4.831 4.350 -0.000 0.000 0.296 122 T C 0.157 174.639 174.700 -0.363 0.000 0.968 122 T CA -0.153 61.831 62.100 -0.193 0.000 1.107 122 T CB 1.238 70.012 68.868 -0.157 0.000 0.916 122 T HN 0.389 nan 8.240 nan 0.000 0.517 123 T N -0.083 114.236 114.554 -0.392 0.000 2.918 123 T HA 0.478 4.828 4.350 -0.000 0.000 0.286 123 T C -0.650 173.724 174.700 -0.543 0.000 1.026 123 T CA -1.036 60.843 62.100 -0.368 0.000 1.031 123 T CB 1.074 69.868 68.868 -0.122 0.000 1.046 123 T HN 0.798 nan 8.240 nan 0.000 0.479 124 H N 1.613 120.696 119.070 0.021 0.000 2.488 124 H HA 0.316 4.872 4.556 -0.000 0.000 0.237 124 H C -1.284 174.054 175.328 0.017 0.000 1.395 124 H CA -0.702 55.357 56.048 0.018 0.000 1.491 124 H CB 0.399 30.169 29.762 0.012 0.000 1.567 124 H HN 0.622 nan 8.280 nan 0.000 0.508 125 D N 0.916 121.365 120.400 0.082 0.000 2.392 125 D HA 0.177 4.817 4.640 -0.000 0.000 0.228 125 D C 1.261 177.593 176.300 0.053 0.000 1.074 125 D CA 0.333 54.369 54.000 0.059 0.000 0.838 125 D CB 1.123 41.944 40.800 0.035 0.000 1.067 125 D HN 0.804 nan 8.370 nan 0.000 0.511 126 N N 1.400 120.131 118.700 0.051 0.000 2.901 126 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 126 N C 1.394 176.931 175.510 0.044 0.000 1.044 126 N CA 1.350 54.425 53.050 0.041 0.000 0.847 126 N CB -1.881 36.626 38.487 0.032 0.000 1.127 126 N HN 1.005 nan 8.380 nan 0.000 0.562 127 G N -2.345 106.490 108.800 0.058 0.000 2.317 127 G HA2 0.001 3.961 3.960 -0.000 0.000 0.227 127 G HA3 0.001 3.961 3.960 -0.000 0.000 0.227 127 G C 0.143 175.087 174.900 0.073 0.000 1.042 127 G CA 0.463 45.598 45.100 0.058 0.000 0.623 127 G HN 1.524 nan 8.290 nan 0.000 0.509 128 L N 2.206 123.468 121.223 0.065 0.000 2.514 128 L HA 0.470 4.810 4.340 -0.000 0.000 0.280 128 L C 0.978 177.891 176.870 0.073 0.000 1.223 128 L CA 0.910 55.786 54.840 0.061 0.000 0.864 128 L CB 0.662 42.746 42.059 0.042 0.000 1.118 128 L HN 0.215 nan 8.230 nan 0.000 0.494 129 T N 2.423 117.016 114.554 0.065 0.000 2.794 129 T HA 0.768 5.118 4.350 -0.000 0.000 0.280 129 T C 0.273 174.975 174.700 0.003 0.000 0.987 129 T CA -0.247 61.876 62.100 0.039 0.000 0.993 129 T CB 1.523 70.436 68.868 0.075 0.000 0.939 129 T HN 0.830 nan 8.240 nan 0.000 0.449 130 G N 1.799 110.572 108.800 -0.044 0.000 2.921 130 G HA2 0.716 4.676 3.960 -0.000 0.000 0.291 130 G HA3 0.716 4.676 3.960 -0.000 0.000 0.291 130 G C -1.750 173.134 174.900 -0.026 0.000 1.370 130 G CA -0.582 44.508 45.100 -0.017 0.000 0.847 130 G HN 0.564 nan 8.290 nan 0.000 0.532 131 I N 0.627 121.213 120.570 0.026 0.000 2.545 131 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 131 I C 0.280 176.473 176.117 0.126 0.000 1.040 131 I CA -0.677 60.666 61.300 0.071 0.000 1.068 131 I CB 1.580 39.659 38.000 0.131 0.000 1.251 131 I HN 0.557 nan 8.210 nan 0.000 0.424 132 Q N 5.592 125.492 119.800 0.166 0.000 2.333 132 Q HA 0.052 4.392 4.340 -0.000 0.000 0.299 132 Q C -2.085 174.120 176.000 0.341 0.000 1.067 132 Q CA -1.028 54.923 55.803 0.248 0.000 0.943 132 Q CB 0.074 28.993 28.738 0.302 0.000 1.233 132 Q HN 0.274 nan 8.270 nan 0.000 0.401 133 P HA -0.078 nan 4.420 nan 0.000 0.268 133 P C 0.106 177.237 177.300 -0.282 0.000 1.205 133 P CA 0.380 63.456 63.100 -0.041 0.000 0.771 133 P CB 0.545 32.210 31.700 -0.058 0.000 0.858 134 M N 1.657 120.834 119.600 -0.704 0.000 2.144 134 M HA -0.222 4.258 4.480 -0.000 0.000 0.260 134 M C 1.651 177.555 176.300 -0.660 0.000 1.067 134 M CA 1.969 56.437 55.300 -1.387 0.000 1.095 134 M CB -0.483 31.418 32.600 -1.165 0.000 1.365 134 M HN 0.350 nan 8.290 nan 0.000 0.406 135 K N 0.146 120.338 120.400 -0.346 0.000 2.281 135 K HA -0.221 4.099 4.320 -0.000 0.000 0.203 135 K C 1.678 178.264 176.600 -0.023 0.000 1.046 135 K CA 1.364 57.561 56.287 -0.149 0.000 0.938 135 K CB -0.235 32.192 32.500 -0.123 0.000 0.737 135 K HN 0.607 nan 8.250 nan 0.000 0.458 136 Q N -0.579 119.236 119.800 0.026 0.000 2.219 136 Q HA 0.016 4.356 4.340 -0.000 0.000 0.209 136 Q C -0.600 175.571 176.000 0.285 0.000 0.854 136 Q CA -0.500 55.383 55.803 0.134 0.000 0.960 136 Q CB 0.243 29.051 28.738 0.117 0.000 1.116 136 Q HN 0.047 nan 8.270 nan 0.000 0.500 137 W N 2.456 123.779 121.300 0.039 0.000 2.303 137 W HA 0.233 4.893 4.660 -0.000 0.000 0.318 137 W C 0.064 176.573 176.519 -0.017 0.000 1.362 137 W CA -0.786 56.565 57.345 0.010 0.000 1.234 137 W CB 0.578 30.044 29.460 0.010 0.000 1.248 137 W HN 0.014 nan 8.180 nan 0.000 0.546 138 K N 4.524 125.023 120.400 0.166 0.000 2.278 138 K HA 0.207 4.527 4.320 -0.000 0.000 0.237 138 K C 0.029 176.647 176.600 0.030 0.000 1.229 138 K CA -0.122 56.210 56.287 0.075 0.000 1.155 138 K CB -0.376 32.150 32.500 0.042 0.000 1.590 138 K HN 0.239 nan 8.250 nan 0.000 0.290 139 L N 0.746 121.980 121.223 0.018 0.000 2.418 139 L HA 0.189 4.529 4.340 -0.000 0.000 0.265 139 L C 0.576 177.425 176.870 -0.036 0.000 1.143 139 L CA -0.442 54.372 54.840 -0.044 0.000 0.809 139 L CB 1.124 43.104 42.059 -0.132 0.000 1.124 139 L HN 0.298 nan 8.230 nan 0.000 0.456 140 S N -0.023 115.649 115.700 -0.047 0.000 2.632 140 S HA 0.103 4.573 4.470 -0.000 0.000 0.271 140 S C 0.535 175.114 174.600 -0.035 0.000 1.260 140 S CA -0.760 57.419 58.200 -0.035 0.000 1.010 140 S CB 1.162 64.338 63.200 -0.039 0.000 0.965 140 S HN 0.581 nan 8.310 nan 0.000 0.534 141 D N 0.814 121.201 120.400 -0.022 0.000 2.289 141 D HA -0.030 4.610 4.640 -0.000 0.000 0.207 141 D C 0.650 176.940 176.300 -0.017 0.000 0.966 141 D CA 0.614 54.605 54.000 -0.015 0.000 0.868 141 D CB 0.032 40.828 40.800 -0.007 0.000 0.943 141 D HN 0.342 nan 8.370 nan 0.000 0.514 142 N N 0.433 119.119 118.700 -0.023 0.000 2.236 142 N HA 0.091 4.831 4.740 -0.000 0.000 0.196 142 N C 0.044 175.531 175.510 -0.038 0.000 1.114 142 N CA -0.102 52.935 53.050 -0.023 0.000 0.859 142 N CB 1.003 39.479 38.487 -0.018 0.000 0.982 142 N HN -0.022 nan 8.380 nan 0.000 0.493 143 A N 0.566 123.352 122.820 -0.057 0.000 2.540 143 A HA 0.362 4.682 4.320 -0.000 0.000 0.239 143 A C 1.477 179.005 177.584 -0.094 0.000 1.061 143 A CA 0.368 52.344 52.037 -0.102 0.000 0.758 143 A CB 0.364 19.296 19.000 -0.114 0.000 0.991 143 A HN 0.281 nan 8.150 nan 0.000 0.502 144 A N 2.440 125.166 122.820 -0.156 0.000 1.933 144 A HA 0.312 4.632 4.320 -0.000 0.000 0.218 144 A C 0.650 178.274 177.584 0.068 0.000 1.175 144 A CA 1.989 53.994 52.037 -0.053 0.000 0.628 144 A CB -0.469 18.508 19.000 -0.039 0.000 0.814 144 A HN 1.772 nan 8.150 nan 0.000 0.444 145 Y N -5.462 114.853 120.300 0.026 0.000 2.779 145 Y HA 0.587 5.137 4.550 -0.000 0.000 0.340 145 Y C -1.247 174.636 175.900 -0.029 0.000 1.252 145 Y CA -2.000 56.112 58.100 0.020 0.000 1.072 145 Y CB 0.659 39.154 38.460 0.060 0.000 1.343 145 Y HN -0.065 nan 8.280 nan 0.000 0.450 146 V N 2.172 122.241 119.914 0.258 0.000 2.444 146 V HA 0.363 4.483 4.120 -0.000 0.000 0.294 146 V C -0.869 175.385 176.094 0.266 0.000 1.022 146 V CA -0.506 61.873 62.300 0.132 0.000 0.850 146 V CB 1.184 33.011 31.823 0.005 0.000 0.992 146 V HN 0.941 nan 8.190 nan 0.000 0.426 147 H N 5.372 124.452 119.070 0.017 0.000 2.481 147 H HA 0.601 5.157 4.556 -0.000 0.000 0.333 147 H C -1.595 173.829 175.328 0.159 0.000 1.066 147 H CA -0.300 55.753 56.048 0.009 0.000 1.209 147 H CB 1.774 31.282 29.762 -0.423 0.000 1.445 147 H HN 0.775 nan 8.280 nan 0.000 0.488 148 Y N 2.281 122.381 120.300 -0.334 0.000 2.615 148 Y HA 0.410 4.960 4.550 -0.000 0.000 0.341 148 Y C -1.599 174.152 175.900 -0.248 0.000 1.089 148 Y CA -1.617 56.397 58.100 -0.144 0.000 1.049 148 Y CB 0.715 39.216 38.460 0.068 0.000 1.296 148 Y HN 0.551 nan 8.280 nan 0.000 0.470 149 C N 5.913 125.103 119.300 -0.184 0.000 2.264 149 C HA 0.525 4.985 4.460 -0.000 0.000 0.322 149 C C -1.493 173.336 174.990 -0.269 0.000 1.210 149 C CA -2.033 56.811 59.018 -0.290 0.000 1.539 149 C CB 0.209 27.957 27.740 0.014 0.000 2.167 149 C HN 0.756 nan 8.230 nan 0.000 0.463 150 P HA -0.008 nan 4.420 nan 0.000 0.237 150 P C -0.314 176.842 177.300 -0.241 0.000 1.178 150 P CA 0.986 63.845 63.100 -0.403 0.000 0.766 150 P CB -0.042 31.099 31.700 -0.931 0.000 0.876 151 N N 0.155 118.734 118.700 -0.201 0.000 2.599 151 N HA 0.078 4.818 4.740 -0.000 0.000 0.283 151 N C -1.018 174.532 175.510 0.067 0.000 1.160 151 N CA -0.228 52.800 53.050 -0.036 0.000 0.869 151 N CB 1.092 39.566 38.487 -0.020 0.000 1.448 151 N HN -0.311 nan 8.380 nan 0.000 0.535 152 E N 2.434 122.717 120.200 0.138 0.000 2.044 152 E HA 0.141 4.491 4.350 -0.000 0.000 0.282 152 E C 0.433 177.194 176.600 0.268 0.000 1.031 152 E CA -0.034 56.518 56.400 0.253 0.000 0.824 152 E CB 1.062 30.888 29.700 0.210 0.000 1.076 152 E HN 0.628 nan 8.360 nan 0.000 0.395 153 T N 2.713 117.495 114.554 0.381 0.000 2.867 153 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 153 T C 1.871 176.718 174.700 0.245 0.000 1.057 153 T CA 0.866 63.155 62.100 0.315 0.000 1.136 153 T CB 0.114 69.206 68.868 0.374 0.000 0.874 153 T HN 0.360 nan 8.240 nan 0.000 0.466 154 I N 1.142 121.841 120.570 0.216 0.000 2.400 154 I HA -0.036 4.134 4.170 -0.000 0.000 0.248 154 I C 1.850 177.979 176.117 0.020 0.000 1.109 154 I CA 1.167 62.486 61.300 0.032 0.000 1.425 154 I CB -0.197 37.660 38.000 -0.237 0.000 1.094 154 I HN 0.130 nan 8.210 nan 0.000 0.425 155 D N 0.664 121.097 120.400 0.055 0.000 2.234 155 D HA 0.047 4.687 4.640 -0.000 0.000 0.205 155 D C 1.489 177.850 176.300 0.103 0.000 0.962 155 D CA 1.091 55.127 54.000 0.061 0.000 0.855 155 D CB 0.004 40.846 40.800 0.070 0.000 0.951 155 D HN 0.361 nan 8.370 nan 0.000 0.500 156 G N 0.622 109.501 108.800 0.132 0.000 2.198 156 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 156 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 156 G C -0.026 174.970 174.900 0.159 0.000 1.042 156 G CA -0.258 44.940 45.100 0.165 0.000 0.791 156 G HN 0.340 nan 8.290 nan 0.000 0.502 157 I N 0.773 121.420 120.570 0.128 0.000 2.382 157 I HA 0.638 4.808 4.170 -0.000 0.000 0.286 157 I C 0.475 176.645 176.117 0.087 0.000 1.002 157 I CA -0.584 60.777 61.300 0.101 0.000 1.135 157 I CB 1.766 39.820 38.000 0.090 0.000 1.288 157 I HN 0.311 nan 8.210 nan 0.000 0.448 158 A N 7.294 130.150 122.820 0.061 0.000 2.320 158 A HA 0.830 5.150 4.320 -0.000 0.000 0.334 158 A C -0.609 176.999 177.584 0.041 0.000 1.147 158 A CA -0.536 51.516 52.037 0.024 0.000 0.820 158 A CB 0.952 19.927 19.000 -0.041 0.000 1.218 158 A HN 0.680 nan 8.150 nan 0.000 0.482 159 I N 1.814 122.425 120.570 0.069 0.000 2.330 159 I HA 0.212 4.382 4.170 -0.000 0.000 0.286 159 I C -0.298 175.858 176.117 0.066 0.000 1.025 159 I CA -0.259 61.113 61.300 0.119 0.000 1.197 159 I CB 1.468 39.639 38.000 0.285 0.000 1.358 159 I HN 0.658 nan 8.210 nan 0.000 0.467 160 D N 3.672 124.073 120.400 0.002 0.000 2.271 160 D HA -0.063 4.577 4.640 -0.000 0.000 0.206 160 D C 0.801 177.097 176.300 -0.007 0.000 0.967 160 D CA 0.530 54.508 54.000 -0.037 0.000 0.867 160 D CB 0.286 41.019 40.800 -0.112 0.000 0.960 160 D HN 0.640 nan 8.370 nan 0.000 0.509 161 E N 1.551 121.732 120.200 -0.032 0.000 2.384 161 E HA 0.010 4.360 4.350 -0.000 0.000 0.266 161 E C -0.165 176.390 176.600 -0.075 0.000 1.012 161 E CA -0.357 55.994 56.400 -0.081 0.000 0.901 161 E CB 0.611 30.220 29.700 -0.153 0.000 0.967 161 E HN -0.108 nan 8.360 nan 0.000 0.435 162 Q N 3.176 122.926 119.800 -0.083 0.000 2.352 162 Q HA 0.192 4.532 4.340 -0.000 0.000 0.260 162 Q C -1.957 173.867 176.000 -0.292 0.000 0.976 162 Q CA -1.960 53.783 55.803 -0.100 0.000 0.881 162 Q CB 0.525 29.219 28.738 -0.073 0.000 1.235 162 Q HN 0.542 nan 8.270 nan 0.000 0.419 163 P HA 0.099 nan 4.420 nan 0.000 0.275 163 P C -0.515 176.439 177.300 -0.576 0.000 1.227 163 P CA -0.111 62.613 63.100 -0.627 0.000 0.781 163 P CB 0.751 32.190 31.700 -0.434 0.000 0.906 164 D N 2.386 122.317 120.400 -0.781 0.000 2.945 164 D HA 0.265 4.905 4.640 -0.000 0.000 0.369 164 D C -0.394 175.644 176.300 -0.436 0.000 1.294 164 D CA -0.478 53.245 54.000 -0.462 0.000 0.778 164 D CB -0.567 40.029 40.800 -0.340 0.000 1.188 164 D HN 0.072 nan 8.370 nan 0.000 0.479 165 F N -0.377 119.493 119.950 -0.133 0.000 2.173 165 F HA 0.479 5.006 4.527 0.000 0.000 0.280 165 F C 2.129 177.894 175.800 -0.058 0.000 1.175 165 F CA -0.276 57.668 58.000 -0.093 0.000 1.166 165 F CB 0.268 39.221 39.000 -0.079 0.000 1.589 165 F HN 0.060 nan 8.300 nan 0.000 0.513 166 G N 0.087 109.008 108.800 0.202 0.000 2.937 166 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.160 166 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.160 166 G C 0.366 175.312 174.900 0.076 0.000 1.863 166 G CA -0.018 45.139 45.100 0.095 0.000 0.941 166 G HN 0.719 nan 8.290 nan 0.000 0.419 167 N N 0.288 119.026 118.700 0.062 0.000 2.238 167 N HA 0.102 4.842 4.740 -0.000 0.000 0.222 167 N C -0.169 175.383 175.510 0.069 0.000 1.133 167 N CA -0.172 52.912 53.050 0.057 0.000 0.854 167 N CB 0.694 39.204 38.487 0.039 0.000 1.041 167 N HN 0.248 nan 8.380 nan 0.000 0.510 168 K N 1.298 121.746 120.400 0.080 0.000 2.527 168 K HA 0.093 4.413 4.320 -0.000 0.000 0.278 168 K C -0.113 176.553 176.600 0.109 0.000 0.981 168 K CA 0.064 56.395 56.287 0.074 0.000 1.009 168 K CB 1.281 33.799 32.500 0.031 0.000 0.895 168 K HN -0.105 nan 8.250 nan 0.000 0.493 169 V N 4.092 124.082 119.914 0.127 0.000 2.385 169 V HA 0.102 4.222 4.120 -0.000 0.000 0.269 169 V C -0.031 176.189 176.094 0.209 0.000 1.043 169 V CA -0.669 61.732 62.300 0.168 0.000 0.906 169 V CB 1.172 33.108 31.823 0.188 0.000 0.995 169 V HN 0.405 nan 8.190 nan 0.000 0.467 170 V N 6.119 126.163 119.914 0.217 0.000 2.427 170 V HA 0.490 4.610 4.120 -0.000 0.000 0.286 170 V C -0.069 176.203 176.094 0.297 0.000 1.034 170 V CA -0.533 61.929 62.300 0.270 0.000 0.893 170 V CB 1.733 33.713 31.823 0.261 0.000 0.982 170 V HN 0.599 nan 8.190 nan 0.000 0.452 171 V N 3.510 123.583 119.914 0.265 0.000 2.448 171 V HA 0.863 4.983 4.120 -0.000 0.000 0.295 171 V C 0.151 176.236 176.094 -0.015 0.000 1.025 171 V CA -0.525 61.877 62.300 0.170 0.000 0.859 171 V CB 1.639 33.532 31.823 0.115 0.000 0.988 171 V HN 1.014 nan 8.190 nan 0.000 0.431 172 A N 2.559 125.313 122.820 -0.110 0.000 2.353 172 A HA 0.623 4.943 4.320 -0.000 0.000 0.299 172 A C -0.674 176.459 177.584 -0.751 0.000 1.089 172 A CA -0.513 51.214 52.037 -0.516 0.000 0.736 172 A CB 1.146 19.938 19.000 -0.347 0.000 1.195 172 A HN 0.772 nan 8.150 nan 0.000 0.447 173 D N 2.364 122.179 120.400 -0.975 0.000 2.383 173 D HA 0.166 4.806 4.640 -0.000 0.000 0.245 173 D C -0.443 175.458 176.300 -0.665 0.000 1.263 173 D CA 0.115 53.458 54.000 -1.094 0.000 0.936 173 D CB -0.327 40.205 40.800 -0.447 0.000 1.053 173 D HN 0.368 nan 8.370 nan 0.000 0.507 174 F N 1.864 121.470 119.950 -0.573 0.000 2.660 174 F HA 0.067 4.594 4.527 -0.000 0.000 0.297 174 F C 2.214 177.869 175.800 -0.243 0.000 1.132 174 F CA -0.261 57.526 58.000 -0.355 0.000 1.372 174 F CB 0.266 39.056 39.000 -0.351 0.000 1.003 174 F HN 0.258 nan 8.300 nan 0.000 0.524 175 S N -0.066 115.564 115.700 -0.117 0.000 2.378 175 S HA -0.277 4.193 4.470 -0.000 0.000 0.229 175 S C 2.145 176.708 174.600 -0.062 0.000 1.052 175 S CA 2.181 60.323 58.200 -0.096 0.000 1.084 175 S CB -0.447 62.655 63.200 -0.163 0.000 0.950 175 S HN 0.531 nan 8.310 nan 0.000 0.440 176 S N -0.123 115.568 115.700 -0.014 0.000 2.556 176 S HA 0.227 4.697 4.470 -0.000 0.000 0.216 176 S C 1.046 175.776 174.600 0.217 0.000 0.970 176 S CA 0.408 58.674 58.200 0.109 0.000 0.912 176 S CB 0.321 63.640 63.200 0.199 0.000 0.790 176 S HN 0.494 nan 8.310 nan 0.000 0.504 177 S N -0.170 115.631 115.700 0.167 0.000 2.817 177 S HA 0.368 4.838 4.470 -0.000 0.000 0.262 177 S C -0.032 174.695 174.600 0.213 0.000 1.051 177 S CA -0.495 57.837 58.200 0.220 0.000 1.185 177 S CB -0.620 62.699 63.200 0.198 0.000 1.152 177 S HN 0.337 nan 8.310 nan 0.000 0.653 178 I N 3.236 123.901 120.570 0.159 0.000 2.775 178 I HA 0.189 4.359 4.170 -0.000 0.000 0.290 178 I C 0.832 176.940 176.117 -0.015 0.000 1.203 178 I CA 0.458 61.751 61.300 -0.012 0.000 1.433 178 I CB -0.123 37.827 38.000 -0.083 0.000 1.354 178 I HN 0.508 nan 8.210 nan 0.000 0.579 179 L N 4.223 125.401 121.223 -0.076 0.000 4.800 179 L HA -0.277 4.063 4.340 -0.000 0.000 0.412 179 L C 1.397 178.303 176.870 0.060 0.000 1.063 179 L CA 0.727 55.555 54.840 -0.021 0.000 1.114 179 L CB -2.454 39.622 42.059 0.029 0.000 2.089 179 L HN 0.832 nan 8.230 nan 0.000 0.686 180 S N -0.004 115.749 115.700 0.088 0.000 2.478 180 S HA 0.126 4.596 4.470 -0.000 0.000 0.222 180 S C 0.778 175.477 174.600 0.166 0.000 1.008 180 S CA 0.470 58.773 58.200 0.170 0.000 0.928 180 S CB 0.356 63.689 63.200 0.222 0.000 0.781 180 S HN 0.705 nan 8.310 nan 0.000 0.518 181 R N -0.650 119.899 120.500 0.082 0.000 2.764 181 R HA 0.508 4.848 4.340 -0.000 0.000 0.276 181 R C -3.749 172.539 176.300 -0.020 0.000 1.021 181 R CA -1.732 54.408 56.100 0.067 0.000 0.870 181 R CB -0.371 29.991 30.300 0.103 0.000 1.293 181 R HN -0.057 nan 8.270 nan 0.000 0.469 182 P HA 0.314 nan 4.420 nan 0.000 0.278 182 P C -0.593 176.656 177.300 -0.086 0.000 1.238 182 P CA -0.497 62.562 63.100 -0.068 0.000 0.794 182 P CB 0.587 32.261 31.700 -0.042 0.000 0.955 183 I N -1.871 118.613 120.570 -0.143 0.000 2.828 183 I HA 0.556 4.726 4.170 -0.000 0.000 0.302 183 I C -0.879 175.186 176.117 -0.087 0.000 1.101 183 I CA -1.122 60.108 61.300 -0.118 0.000 1.031 183 I CB 2.541 40.382 38.000 -0.265 0.000 1.231 183 I HN 0.031 nan 8.210 nan 0.000 0.427 184 D N 3.959 124.367 120.400 0.014 0.000 2.453 184 D HA 0.235 4.875 4.640 -0.000 0.000 0.223 184 D C 1.028 177.375 176.300 0.080 0.000 1.183 184 D CA -0.195 53.815 54.000 0.017 0.000 0.933 184 D CB 1.035 41.846 40.800 0.018 0.000 1.038 184 D HN 0.430 nan 8.370 nan 0.000 0.513 185 V N 2.937 122.812 119.914 -0.065 0.000 2.469 185 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 185 V C 2.437 178.512 176.094 -0.031 0.000 1.064 185 V CA 2.169 64.373 62.300 -0.160 0.000 1.066 185 V CB -0.648 30.900 31.823 -0.459 0.000 0.667 185 V HN 0.682 nan 8.190 nan 0.000 0.461 186 S N 0.509 116.218 115.700 0.014 0.000 2.500 186 S HA -0.163 4.307 4.470 -0.000 0.000 0.239 186 S C 1.677 176.369 174.600 0.153 0.000 0.989 186 S CA 0.752 59.042 58.200 0.151 0.000 0.951 186 S CB -0.390 62.870 63.200 0.101 0.000 0.759 186 S HN 0.595 nan 8.310 nan 0.000 0.523 187 R N -0.052 120.498 120.500 0.084 0.000 2.310 187 R HA 0.290 4.630 4.340 -0.000 0.000 0.202 187 R C -0.721 175.474 176.300 -0.175 0.000 0.933 187 R CA 0.143 56.179 56.100 -0.107 0.000 1.054 187 R CB -0.494 29.623 30.300 -0.304 0.000 0.985 187 R HN 0.537 nan 8.270 nan 0.000 0.489 188 Y N -1.445 118.943 120.300 0.147 0.000 2.462 188 Y HA 0.399 4.949 4.550 -0.000 0.000 0.346 188 Y C 1.461 177.503 175.900 0.236 0.000 0.976 188 Y CA -0.674 57.531 58.100 0.175 0.000 1.044 188 Y CB 1.970 40.490 38.460 0.100 0.000 1.230 188 Y HN -0.090 nan 8.280 nan 0.000 0.455 189 G N 1.004 110.011 108.800 0.346 0.000 2.473 189 G HA2 0.150 4.110 3.960 -0.000 0.000 0.212 189 G HA3 0.150 4.110 3.960 -0.000 0.000 0.212 189 G C -0.353 174.685 174.900 0.231 0.000 1.211 189 G CA 0.415 45.663 45.100 0.246 0.000 0.813 189 G HN 0.335 nan 8.290 nan 0.000 0.541 190 V N 0.872 120.903 119.914 0.195 0.000 2.588 190 V HA 0.521 4.641 4.120 -0.000 0.000 0.304 190 V C -0.890 175.266 176.094 0.104 0.000 1.042 190 V CA -0.582 61.782 62.300 0.107 0.000 0.877 190 V CB 2.039 33.898 31.823 0.061 0.000 0.996 190 V HN 0.216 nan 8.190 nan 0.000 0.425 191 I N 5.461 126.020 120.570 -0.019 0.000 2.433 191 I HA 0.570 4.740 4.170 -0.000 0.000 0.292 191 I C -0.955 175.141 176.117 -0.034 0.000 1.001 191 I CA -0.631 60.598 61.300 -0.118 0.000 1.119 191 I CB 1.573 39.361 38.000 -0.353 0.000 1.289 191 I HN 0.780 nan 8.210 nan 0.000 0.438 192 Y N 4.658 124.914 120.300 -0.074 0.000 2.545 192 Y HA 0.937 5.487 4.550 0.000 0.000 0.348 192 Y C -0.940 174.928 175.900 -0.052 0.000 1.002 192 Y CA -1.306 56.747 58.100 -0.077 0.000 1.039 192 Y CB 1.814 40.258 38.460 -0.027 0.000 1.271 192 Y HN 0.534 nan 8.280 nan 0.000 0.467 193 A N 1.670 124.562 122.820 0.119 0.000 2.500 193 A HA 0.621 4.941 4.320 -0.000 0.000 0.291 193 A C -0.324 177.266 177.584 0.008 0.000 1.048 193 A CA -0.315 51.734 52.037 0.020 0.000 0.791 193 A CB 0.467 19.441 19.000 -0.043 0.000 1.309 193 A HN 1.550 nan 8.150 nan 0.000 0.397 194 G N 0.727 109.518 108.800 -0.015 0.000 2.441 194 G HA2 0.533 4.493 3.960 -0.000 0.000 0.243 194 G HA3 0.533 4.493 3.960 -0.000 0.000 0.243 194 G C 1.041 175.898 174.900 -0.070 0.000 1.281 194 G CA 0.317 45.383 45.100 -0.055 0.000 0.854 194 G HN 1.800 nan 8.290 nan 0.000 0.560 195 A N 1.727 124.510 122.820 -0.061 0.000 2.066 195 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 195 A C 2.131 179.657 177.584 -0.097 0.000 1.157 195 A CA 1.438 53.439 52.037 -0.060 0.000 0.670 195 A CB -0.090 18.884 19.000 -0.044 0.000 0.804 195 A HN 0.700 nan 8.150 nan 0.000 0.453 196 Q N -0.106 119.632 119.800 -0.103 0.000 2.373 196 Q HA 0.082 4.422 4.340 -0.000 0.000 0.206 196 Q C 0.540 176.433 176.000 -0.178 0.000 0.942 196 Q CA 0.599 56.336 55.803 -0.109 0.000 0.953 196 Q CB 0.015 28.716 28.738 -0.062 0.000 1.022 196 Q HN 0.680 nan 8.270 nan 0.000 0.502 197 K N 0.323 120.549 120.400 -0.290 0.000 2.831 197 K HA 0.125 4.445 4.320 -0.000 0.000 0.251 197 K C 1.283 177.360 176.600 -0.872 0.000 1.221 197 K CA 0.231 56.141 56.287 -0.628 0.000 0.976 197 K CB -0.085 32.118 32.500 -0.494 0.000 1.745 197 K HN -0.006 nan 8.250 nan 0.000 0.414 198 N N 1.115 119.415 118.700 -0.667 0.000 2.463 198 N HA 0.080 4.820 4.740 -0.000 0.000 0.181 198 N C 1.329 176.746 175.510 -0.155 0.000 1.078 198 N CA 0.541 53.337 53.050 -0.423 0.000 0.902 198 N CB 0.171 38.593 38.487 -0.108 0.000 0.970 198 N HN 0.202 nan 8.380 nan 0.000 0.451 199 I N -1.741 118.745 120.570 -0.140 0.000 2.368 199 I HA 0.192 4.362 4.170 -0.000 0.000 0.238 199 I C 1.820 177.857 176.117 -0.133 0.000 1.076 199 I CA 1.093 62.354 61.300 -0.064 0.000 1.397 199 I CB -0.079 37.909 38.000 -0.021 0.000 1.141 199 I HN 0.258 nan 8.210 nan 0.000 0.430 200 G N -0.414 108.293 108.800 -0.156 0.000 3.514 200 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.197 200 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.197 200 G C -2.573 172.261 174.900 -0.110 0.000 1.098 200 G CA -0.399 44.613 45.100 -0.147 0.000 0.884 200 G HN 0.209 nan 8.290 nan 0.000 0.433 201 P HA 0.660 nan 4.420 nan 0.000 0.298 201 P C -0.344 176.932 177.300 -0.039 0.000 1.314 201 P CA 0.089 63.147 63.100 -0.070 0.000 0.854 201 P CB 1.823 33.459 31.700 -0.106 0.000 1.019 202 A N 2.128 124.944 122.820 -0.006 0.000 2.316 202 A HA 0.639 4.959 4.320 -0.000 0.000 0.284 202 A C 1.154 178.752 177.584 0.023 0.000 1.115 202 A CA 0.179 52.217 52.037 0.002 0.000 0.812 202 A CB -0.581 18.427 19.000 0.014 0.000 1.064 202 A HN 0.832 nan 8.150 nan 0.000 0.489 203 G N -0.888 107.923 108.800 0.019 0.000 2.134 203 G HA2 0.082 4.042 3.960 -0.000 0.000 0.209 203 G HA3 0.082 4.042 3.960 -0.000 0.000 0.209 203 G C -0.519 174.394 174.900 0.023 0.000 0.993 203 G CA 0.343 45.468 45.100 0.042 0.000 0.669 203 G HN 1.646 nan 8.290 nan 0.000 0.519 204 L N 0.332 121.548 121.223 -0.011 0.000 2.434 204 L HA 0.908 5.248 4.340 -0.000 0.000 0.260 204 L C -0.554 176.289 176.870 -0.046 0.000 0.983 204 L CA -0.310 54.503 54.840 -0.044 0.000 0.820 204 L CB 2.397 44.431 42.059 -0.042 0.000 1.361 204 L HN 0.119 nan 8.230 nan 0.000 0.410 205 T N 4.222 118.739 114.554 -0.062 0.000 2.916 205 T HA 0.569 4.919 4.350 -0.000 0.000 0.298 205 T C -1.223 173.415 174.700 -0.103 0.000 1.031 205 T CA -0.311 61.753 62.100 -0.060 0.000 0.993 205 T CB 1.569 70.409 68.868 -0.048 0.000 1.045 205 T HN 0.535 nan 8.240 nan 0.000 0.454 206 L N 3.684 124.839 121.223 -0.114 0.000 2.309 206 L HA 0.799 5.139 4.340 -0.000 0.000 0.282 206 L C -1.019 175.746 176.870 -0.175 0.000 1.036 206 L CA -0.361 54.338 54.840 -0.235 0.000 0.806 206 L CB 1.175 43.112 42.059 -0.204 0.000 1.220 206 L HN 0.432 nan 8.230 nan 0.000 0.429 207 V N 5.811 125.569 119.914 -0.260 0.000 2.638 207 V HA 0.496 4.616 4.120 -0.000 0.000 0.306 207 V C -0.471 175.461 176.094 -0.270 0.000 1.052 207 V CA -0.493 61.684 62.300 -0.205 0.000 0.885 207 V CB 2.022 33.717 31.823 -0.213 0.000 0.999 207 V HN 0.516 nan 8.190 nan 0.000 0.424 208 I N 4.657 125.096 120.570 -0.218 0.000 2.447 208 I HA 0.624 4.794 4.170 -0.000 0.000 0.287 208 I C -1.025 175.048 176.117 -0.073 0.000 1.023 208 I CA -0.757 60.438 61.300 -0.174 0.000 1.083 208 I CB 2.118 39.986 38.000 -0.222 0.000 1.245 208 I HN 0.299 nan 8.210 nan 0.000 0.434 209 V N 5.762 125.662 119.914 -0.024 0.000 2.577 209 V HA 0.430 4.550 4.120 -0.000 0.000 0.303 209 V C 0.078 176.154 176.094 -0.030 0.000 1.042 209 V CA -0.839 61.422 62.300 -0.066 0.000 0.872 209 V CB 1.923 33.576 31.823 -0.283 0.000 0.998 209 V HN 0.663 nan 8.190 nan 0.000 0.423 210 R N 2.640 123.054 120.500 -0.144 0.000 2.449 210 R HA 0.084 4.424 4.340 -0.000 0.000 0.296 210 R C 1.633 177.779 176.300 -0.257 0.000 1.047 210 R CA 0.135 55.915 56.100 -0.532 0.000 1.018 210 R CB 0.689 30.673 30.300 -0.527 0.000 0.962 210 R HN 0.980 nan 8.270 nan 0.000 0.428 211 E N 3.572 123.623 120.200 -0.248 0.000 2.130 211 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 211 E C 0.482 177.035 176.600 -0.078 0.000 0.998 211 E CA 1.755 58.083 56.400 -0.120 0.000 0.806 211 E CB -0.162 29.481 29.700 -0.096 0.000 0.738 211 E HN 0.735 nan 8.360 nan 0.000 0.459 212 D N 1.631 121.976 120.400 -0.091 0.000 2.263 212 D HA -0.181 4.459 4.640 -0.000 0.000 0.208 212 D C 2.023 178.312 176.300 -0.018 0.000 0.971 212 D CA 0.800 54.772 54.000 -0.047 0.000 0.867 212 D CB -0.283 40.488 40.800 -0.047 0.000 0.929 212 D HN 0.367 nan 8.370 nan 0.000 0.492 213 L N 0.083 121.296 121.223 -0.018 0.000 2.492 213 L HA 0.115 4.455 4.340 -0.000 0.000 0.223 213 L C 1.305 178.206 176.870 0.053 0.000 1.132 213 L CA -0.047 54.809 54.840 0.027 0.000 0.850 213 L CB -0.266 41.816 42.059 0.039 0.000 0.966 213 L HN -0.064 nan 8.230 nan 0.000 0.454 214 L N -0.156 121.089 121.223 0.037 0.000 2.473 214 L HA 0.216 4.556 4.340 -0.000 0.000 0.268 214 L C 1.412 178.303 176.870 0.034 0.000 1.215 214 L CA 0.688 55.560 54.840 0.054 0.000 0.823 214 L CB 0.051 42.133 42.059 0.037 0.000 1.099 214 L HN 0.284 nan 8.230 nan 0.000 0.483 215 G N 0.636 109.453 108.800 0.028 0.000 2.176 215 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.232 215 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.232 215 G C 0.618 175.523 174.900 0.008 0.000 0.986 215 G CA 0.127 45.234 45.100 0.012 0.000 0.643 215 G HN 0.663 nan 8.290 nan 0.000 0.522 216 K N 0.340 120.750 120.400 0.018 0.000 2.478 216 K HA 0.616 4.936 4.320 -0.000 0.000 0.205 216 K C 0.996 177.603 176.600 0.012 0.000 1.033 216 K CA 0.308 56.605 56.287 0.016 0.000 1.091 216 K CB 1.264 33.786 32.500 0.035 0.000 0.844 216 K HN 0.547 nan 8.250 nan 0.000 0.507 217 A N 1.527 124.344 122.820 -0.005 0.000 2.425 217 A HA 0.036 4.356 4.320 -0.000 0.000 0.249 217 A C -0.230 177.361 177.584 0.011 0.000 1.084 217 A CA -0.174 51.852 52.037 -0.020 0.000 0.781 217 A CB 0.053 19.012 19.000 -0.067 0.000 1.019 217 A HN 0.308 nan 8.150 nan 0.000 0.490 218 H N 1.586 120.617 119.070 -0.065 0.000 2.732 218 H HA 0.097 4.653 4.556 -0.000 0.000 0.351 218 H C 1.173 176.474 175.328 -0.045 0.000 1.090 218 H CA 1.073 57.097 56.048 -0.041 0.000 1.431 218 H CB 0.933 30.673 29.762 -0.036 0.000 1.447 218 H HN 0.674 nan 8.280 nan 0.000 0.582 219 T N 3.740 118.359 114.554 0.108 0.000 2.833 219 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 219 T C 1.987 176.802 174.700 0.192 0.000 1.054 219 T CA 1.276 63.438 62.100 0.104 0.000 1.135 219 T CB -0.131 68.743 68.868 0.010 0.000 0.869 219 T HN 0.676 nan 8.240 nan 0.000 0.466 220 A N 0.962 124.021 122.820 0.397 0.000 2.067 220 A HA 0.120 4.439 4.320 -0.000 0.000 0.219 220 A C 1.118 178.721 177.584 0.032 0.000 1.158 220 A CA 0.280 52.397 52.037 0.134 0.000 0.661 220 A CB -0.583 18.407 19.000 -0.017 0.000 0.801 220 A HN 0.420 nan 8.150 nan 0.000 0.452 221 L N 2.032 123.261 121.223 0.010 0.000 2.654 221 L HA 0.219 4.559 4.340 -0.000 0.000 0.271 221 L C -2.358 174.487 176.870 -0.041 0.000 1.169 221 L CA -2.095 52.704 54.840 -0.069 0.000 0.947 221 L CB -0.340 41.650 42.059 -0.115 0.000 1.232 221 L HN 0.016 nan 8.230 nan 0.000 0.486 222 P HA 0.043 nan 4.420 nan 0.000 0.265 222 P C 0.605 177.896 177.300 -0.016 0.000 1.187 222 P CA 0.197 63.298 63.100 0.001 0.000 0.766 222 P CB 0.519 32.227 31.700 0.013 0.000 0.820 223 S N 2.189 117.895 115.700 0.010 0.000 2.382 223 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 223 S C 1.698 176.271 174.600 -0.045 0.000 1.027 223 S CA 1.447 59.597 58.200 -0.084 0.000 0.991 223 S CB -0.982 62.152 63.200 -0.110 0.000 0.823 223 S HN 0.681 nan 8.310 nan 0.000 0.469 224 I N -1.118 119.542 120.570 0.150 0.000 2.916 224 I HA 0.033 4.203 4.170 -0.000 0.000 0.267 224 I C 1.171 177.351 176.117 0.104 0.000 1.263 224 I CA 1.359 62.792 61.300 0.223 0.000 1.471 224 I CB -0.314 37.829 38.000 0.238 0.000 1.089 224 I HN 0.136 nan 8.210 nan 0.000 0.468 225 L N 0.409 121.633 121.223 0.002 0.000 2.808 225 L HA 0.324 4.664 4.340 -0.000 0.000 0.246 225 L C 0.209 176.955 176.870 -0.206 0.000 1.153 225 L CA -0.156 54.638 54.840 -0.076 0.000 0.956 225 L CB -0.084 41.909 42.059 -0.111 0.000 1.270 225 L HN 0.183 nan 8.230 nan 0.000 0.528 226 D N -0.395 119.910 120.400 -0.158 0.000 2.295 226 D HA -0.001 4.639 4.640 -0.000 0.000 0.248 226 D C 0.708 176.973 176.300 -0.059 0.000 1.154 226 D CA -0.128 53.755 54.000 -0.196 0.000 0.857 226 D CB 1.056 41.754 40.800 -0.169 0.000 1.117 226 D HN -0.022 nan 8.370 nan 0.000 0.468 227 Y N 3.368 123.633 120.300 -0.058 0.000 2.145 227 Y HA -0.165 4.385 4.550 -0.000 0.000 0.286 227 Y C 2.452 178.328 175.900 -0.039 0.000 1.145 227 Y CA 0.919 58.992 58.100 -0.044 0.000 1.148 227 Y CB -0.501 37.936 38.460 -0.039 0.000 0.981 227 Y HN 0.467 nan 8.280 nan 0.000 0.507 228 K N 0.541 121.012 120.400 0.119 0.000 2.032 228 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 228 K C 1.984 178.586 176.600 0.004 0.000 1.048 228 K CA 1.780 58.094 56.287 0.045 0.000 0.927 228 K CB -0.435 32.072 32.500 0.011 0.000 0.712 228 K HN 0.267 nan 8.250 nan 0.000 0.441 229 I N 1.157 121.691 120.570 -0.059 0.000 2.226 229 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 229 I C 2.262 178.346 176.117 -0.055 0.000 1.100 229 I CA 1.121 62.329 61.300 -0.153 0.000 1.374 229 I CB -0.270 37.498 38.000 -0.387 0.000 1.057 229 I HN 0.213 nan 8.210 nan 0.000 0.413 230 L N 0.538 121.771 121.223 0.017 0.000 2.056 230 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 230 L C 2.866 179.807 176.870 0.117 0.000 1.078 230 L CA 1.340 56.245 54.840 0.108 0.000 0.749 230 L CB -0.719 41.417 42.059 0.128 0.000 0.901 230 L HN 0.222 nan 8.230 nan 0.000 0.433 231 A N -0.113 122.760 122.820 0.088 0.000 1.898 231 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 231 A C 1.860 179.496 177.584 0.086 0.000 1.181 231 A CA 1.834 53.919 52.037 0.081 0.000 0.620 231 A CB -0.528 18.504 19.000 0.053 0.000 0.819 231 A HN 0.335 nan 8.150 nan 0.000 0.442 232 D N 0.196 120.637 120.400 0.068 0.000 2.263 232 D HA -0.079 4.560 4.640 -0.000 0.000 0.208 232 D C 0.863 177.228 176.300 0.109 0.000 0.971 232 D CA 0.866 54.909 54.000 0.071 0.000 0.867 232 D CB -0.215 40.611 40.800 0.043 0.000 0.929 232 D HN 0.487 nan 8.370 nan 0.000 0.492 233 N N 0.682 119.468 118.700 0.144 0.000 2.200 233 N HA -0.027 4.713 4.740 -0.000 0.000 0.224 233 N C -0.712 174.933 175.510 0.225 0.000 1.179 233 N CA -0.027 53.143 53.050 0.199 0.000 0.877 233 N CB 1.027 39.681 38.487 0.279 0.000 1.072 233 N HN -0.014 nan 8.380 nan 0.000 0.519 234 D N 0.830 121.356 120.400 0.209 0.000 2.708 234 D HA -0.158 4.482 4.640 -0.000 0.000 0.236 234 D C -0.302 176.215 176.300 0.361 0.000 1.146 234 D CA 0.803 54.957 54.000 0.257 0.000 0.662 234 D CB -1.423 39.517 40.800 0.234 0.000 1.059 234 D HN 0.098 nan 8.370 nan 0.000 0.428 235 S N -2.038 113.847 115.700 0.310 0.000 3.490 235 S HA -0.256 4.214 4.470 -0.000 0.000 0.301 235 S C 0.892 175.707 174.600 0.359 0.000 1.233 235 S CA 1.324 59.713 58.200 0.315 0.000 0.914 235 S CB -0.781 62.615 63.200 0.327 0.000 1.047 235 S HN 0.577 nan 8.310 nan 0.000 0.602 236 M N -0.585 119.215 119.600 0.334 0.000 3.002 236 M HA 0.255 4.735 4.480 -0.000 0.000 0.398 236 M C 0.888 177.340 176.300 0.254 0.000 1.366 236 M CA -0.147 55.316 55.300 0.272 0.000 0.824 236 M CB 0.115 32.907 32.600 0.319 0.000 1.414 236 M HN 0.294 nan 8.290 nan 0.000 0.501 237 F N 2.675 122.702 119.950 0.129 0.000 2.171 237 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 237 F C 1.159 177.013 175.800 0.090 0.000 1.090 237 F CA 1.342 59.406 58.000 0.106 0.000 1.293 237 F CB 0.178 39.234 39.000 0.095 0.000 1.013 237 F HN 0.379 nan 8.300 nan 0.000 0.486 238 N N -1.224 117.434 118.700 -0.071 0.000 3.091 238 N HA 0.154 4.894 4.740 -0.000 0.000 0.329 238 N C -1.003 174.416 175.510 -0.151 0.000 1.430 238 N CA -0.368 52.574 53.050 -0.179 0.000 0.755 238 N CB 0.221 38.606 38.487 -0.170 0.000 1.626 238 N HN -0.131 nan 8.380 nan 0.000 0.614 239 T N 2.049 116.501 114.554 -0.170 0.000 2.853 239 T HA 0.297 4.647 4.350 -0.000 0.000 0.298 239 T C -2.197 172.479 174.700 -0.041 0.000 0.978 239 T CA -0.367 61.543 62.100 -0.318 0.000 1.152 239 T CB 0.592 69.388 68.868 -0.121 0.000 0.914 239 T HN 0.468 nan 8.240 nan 0.000 0.539 240 P HA 0.381 nan 4.420 nan 0.000 0.283 240 P C -2.882 174.451 177.300 0.054 0.000 1.271 240 P CA -2.586 60.525 63.100 0.017 0.000 0.841 240 P CB 0.089 31.940 31.700 0.253 0.000 1.122 241 P HA 0.070 nan 4.420 nan 0.000 0.252 241 P C 1.127 178.529 177.300 0.171 0.000 1.727 241 P CA 0.140 63.304 63.100 0.108 0.000 1.134 241 P CB -0.797 30.944 31.700 0.069 0.000 1.876 242 T N -1.092 113.511 114.554 0.083 0.000 2.788 242 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 242 T C 1.457 176.297 174.700 0.232 0.000 1.044 242 T CA 0.869 62.986 62.100 0.028 0.000 1.139 242 T CB -1.057 67.558 68.868 -0.421 0.000 0.867 242 T HN 0.102 nan 8.240 nan 0.000 0.454 243 F N 2.809 122.779 119.950 0.033 0.000 2.113 243 F HA 0.257 4.784 4.527 -0.000 0.000 0.297 243 F C 2.723 178.623 175.800 0.166 0.000 1.103 243 F CA 0.537 58.583 58.000 0.077 0.000 1.248 243 F CB -1.039 37.970 39.000 0.013 0.000 0.999 243 F HN 0.252 nan 8.300 nan 0.000 0.475 244 A N 0.091 123.007 122.820 0.160 0.000 1.948 244 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 244 A C 2.211 179.817 177.584 0.037 0.000 1.177 244 A CA 1.795 53.851 52.037 0.031 0.000 0.636 244 A CB -1.734 17.311 19.000 0.074 0.000 0.815 244 A HN 0.718 nan 8.150 nan 0.000 0.449 245 W N -0.353 120.911 121.300 -0.060 0.000 2.409 245 W HA -0.153 4.507 4.660 -0.000 0.000 0.299 245 W C 2.124 178.536 176.519 -0.178 0.000 1.203 245 W CA 1.220 58.490 57.345 -0.125 0.000 1.298 245 W CB -1.115 28.330 29.460 -0.026 0.000 1.127 245 W HN 0.578 nan 8.180 nan 0.000 0.528 246 Y N 0.619 120.925 120.300 0.011 0.000 2.207 246 Y HA -0.235 4.315 4.550 -0.000 0.000 0.287 246 Y C 2.304 178.029 175.900 -0.293 0.000 1.156 246 Y CA 2.465 60.435 58.100 -0.216 0.000 1.182 246 Y CB -0.870 37.407 38.460 -0.304 0.000 0.979 246 Y HN -0.111 nan 8.280 nan 0.000 0.521 247 L N -0.444 120.414 121.223 -0.609 0.000 2.056 247 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 247 L C 2.572 179.111 176.870 -0.553 0.000 1.078 247 L CA 1.526 55.920 54.840 -0.744 0.000 0.749 247 L CB -0.622 41.060 42.059 -0.628 0.000 0.901 247 L HN 0.207 nan 8.230 nan 0.000 0.433 248 S N 0.010 115.440 115.700 -0.450 0.000 2.383 248 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 248 S C 2.011 175.955 174.600 -1.094 0.000 1.030 248 S CA 1.169 58.991 58.200 -0.628 0.000 1.002 248 S CB -0.720 62.237 63.200 -0.405 0.000 0.829 248 S HN 0.618 nan 8.310 nan 0.000 0.467 249 G N 1.994 110.406 108.800 -0.646 0.000 2.446 249 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 249 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 249 G C 1.299 175.994 174.900 -0.342 0.000 1.168 249 G CA 0.886 45.729 45.100 -0.429 0.000 0.771 249 G HN 0.404 nan 8.290 nan 0.000 0.551 250 L N 0.371 121.347 121.223 -0.412 0.000 2.043 250 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 250 L C 3.031 179.808 176.870 -0.154 0.000 1.075 250 L CA 0.933 55.602 54.840 -0.284 0.000 0.752 250 L CB -0.662 41.143 42.059 -0.422 0.000 0.891 250 L HN 0.103 nan 8.230 nan 0.000 0.432 251 V N -1.105 118.644 119.914 -0.276 0.000 2.515 251 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 251 V C 2.259 178.469 176.094 0.193 0.000 1.058 251 V CA 1.321 63.572 62.300 -0.082 0.000 1.064 251 V CB -0.656 31.063 31.823 -0.173 0.000 0.675 251 V HN 0.239 nan 8.190 nan 0.000 0.461 252 F N 0.820 120.824 119.950 0.090 0.000 2.186 252 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 252 F C 2.239 178.095 175.800 0.093 0.000 1.090 252 F CA 0.773 58.828 58.000 0.092 0.000 1.307 252 F CB -1.146 37.896 39.000 0.070 0.000 1.019 252 F HN 0.114 nan 8.300 nan 0.000 0.489 253 K N -0.750 119.798 120.400 0.246 0.000 2.009 253 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 253 K C 1.996 178.714 176.600 0.197 0.000 1.049 253 K CA 2.006 58.399 56.287 0.176 0.000 0.929 253 K CB -0.738 31.837 32.500 0.125 0.000 0.714 253 K HN 0.335 nan 8.250 nan 0.000 0.440 254 W N 1.661 122.978 121.300 0.029 0.000 2.338 254 W HA -0.184 4.476 4.660 -0.000 0.000 0.304 254 W C 1.371 177.916 176.519 0.044 0.000 1.212 254 W CA 1.361 58.721 57.345 0.024 0.000 1.264 254 W CB -0.204 29.256 29.460 0.001 0.000 1.142 254 W HN -0.028 nan 8.180 nan 0.000 0.512 255 L N 0.728 122.067 121.223 0.193 0.000 2.012 255 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 255 L C 2.587 179.384 176.870 -0.121 0.000 1.073 255 L CA 1.875 56.697 54.840 -0.031 0.000 0.748 255 L CB -0.949 41.207 42.059 0.163 0.000 0.891 255 L HN -0.069 nan 8.230 nan 0.000 0.431 256 K N 0.058 120.442 120.400 -0.026 0.000 2.063 256 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 256 K C 1.973 178.515 176.600 -0.097 0.000 1.048 256 K CA 1.594 57.855 56.287 -0.045 0.000 0.928 256 K CB -0.161 32.343 32.500 0.007 0.000 0.713 256 K HN 0.358 nan 8.250 nan 0.000 0.442 257 E N 0.394 120.520 120.200 -0.124 0.000 2.209 257 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 257 E C 1.854 178.310 176.600 -0.239 0.000 0.993 257 E CA 0.860 57.169 56.400 -0.153 0.000 0.819 257 E CB 0.142 29.759 29.700 -0.138 0.000 0.745 257 E HN 0.231 nan 8.360 nan 0.000 0.477 258 Q N -1.129 118.443 119.800 -0.379 0.000 2.424 258 Q HA 0.069 4.409 4.340 -0.000 0.000 0.204 258 Q C 1.291 177.158 176.000 -0.222 0.000 0.933 258 Q CA 0.920 56.488 55.803 -0.392 0.000 0.929 258 Q CB 1.267 29.614 28.738 -0.651 0.000 1.037 258 Q HN 0.409 nan 8.270 nan 0.000 0.511 259 G N -0.679 108.023 108.800 -0.164 0.000 2.168 259 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.197 259 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.197 259 G C 0.541 175.391 174.900 -0.083 0.000 0.997 259 G CA 0.042 45.081 45.100 -0.101 0.000 0.658 259 G HN 0.746 nan 8.290 nan 0.000 0.513 260 G N -0.887 107.855 108.800 -0.097 0.000 2.741 260 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.222 260 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.222 260 G C 0.861 175.730 174.900 -0.051 0.000 1.364 260 G CA -0.051 45.008 45.100 -0.068 0.000 0.866 260 G HN 1.091 nan 8.290 nan 0.000 0.555 261 L N 1.212 122.412 121.223 -0.037 0.000 2.376 261 L HA 0.096 4.436 4.340 -0.000 0.000 0.219 261 L C 3.052 179.926 176.870 0.007 0.000 1.133 261 L CA 1.547 56.379 54.840 -0.014 0.000 0.816 261 L CB -0.918 41.120 42.059 -0.035 0.000 0.933 261 L HN 0.818 nan 8.230 nan 0.000 0.449 262 G N 0.049 108.846 108.800 -0.006 0.000 2.408 262 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 262 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 262 G C 1.517 176.426 174.900 0.015 0.000 1.150 262 G CA 0.636 45.742 45.100 0.009 0.000 0.776 262 G HN 0.302 nan 8.290 nan 0.000 0.542 263 E N -0.345 119.850 120.200 -0.008 0.000 2.122 263 E HA 0.050 4.400 4.350 -0.000 0.000 0.190 263 E C 2.543 179.143 176.600 0.001 0.000 0.977 263 E CA 0.349 56.739 56.400 -0.017 0.000 0.820 263 E CB -0.173 29.496 29.700 -0.052 0.000 0.770 263 E HN 0.135 nan 8.360 nan 0.000 0.462 264 M N 0.673 120.279 119.600 0.010 0.000 2.108 264 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 264 M C 2.195 178.569 176.300 0.122 0.000 1.066 264 M CA 1.710 57.047 55.300 0.061 0.000 1.107 264 M CB -1.101 31.547 32.600 0.079 0.000 1.356 264 M HN 0.272 nan 8.290 nan 0.000 0.406 265 E N 0.368 120.654 120.200 0.143 0.000 2.097 265 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 265 E C 1.887 178.578 176.600 0.153 0.000 1.000 265 E CA 1.666 58.217 56.400 0.251 0.000 0.804 265 E CB 0.126 29.959 29.700 0.222 0.000 0.740 265 E HN 0.484 nan 8.360 nan 0.000 0.454 266 K N -0.103 120.336 120.400 0.064 0.000 2.062 266 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 266 K C 2.371 178.946 176.600 -0.041 0.000 1.051 266 K CA 1.107 57.393 56.287 -0.003 0.000 0.941 266 K CB -0.041 32.458 32.500 -0.002 0.000 0.719 266 K HN 0.033 nan 8.250 nan 0.000 0.440 267 R N 0.678 121.174 120.500 -0.007 0.000 2.096 267 R HA -0.042 4.298 4.340 -0.000 0.000 0.235 267 R C 1.816 178.099 176.300 -0.029 0.000 1.127 267 R CA 1.218 57.313 56.100 -0.009 0.000 0.968 267 R CB -0.272 30.044 30.300 0.026 0.000 0.861 267 R HN 0.218 nan 8.270 nan 0.000 0.440 268 N N 0.861 119.563 118.700 0.003 0.000 2.216 268 N HA -0.160 4.580 4.740 -0.000 0.000 0.183 268 N C 1.791 177.091 175.510 -0.349 0.000 1.017 268 N CA 1.114 54.169 53.050 0.009 0.000 0.861 268 N CB -0.244 38.407 38.487 0.274 0.000 0.986 268 N HN 0.241 nan 8.380 nan 0.000 0.428 269 Q N 1.322 120.715 119.800 -0.679 0.000 2.061 269 Q HA -0.013 4.327 4.340 -0.000 0.000 0.204 269 Q C 1.845 177.525 176.000 -0.532 0.000 0.984 269 Q CA 2.204 57.344 55.803 -1.105 0.000 0.846 269 Q CB -0.575 27.659 28.738 -0.841 0.000 0.902 269 Q HN 0.250 nan 8.270 nan 0.000 0.421 270 A N 0.593 123.237 122.820 -0.292 0.000 1.917 270 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 270 A C 2.081 179.576 177.584 -0.147 0.000 1.182 270 A CA 2.002 53.938 52.037 -0.169 0.000 0.633 270 A CB -0.586 18.354 19.000 -0.101 0.000 0.819 270 A HN 0.483 nan 8.150 nan 0.000 0.448 271 K N -0.497 119.819 120.400 -0.140 0.000 2.025 271 K HA 0.006 4.326 4.320 -0.000 0.000 0.207 271 K C 2.328 178.859 176.600 -0.115 0.000 1.049 271 K CA 1.161 57.392 56.287 -0.094 0.000 0.933 271 K CB -0.317 32.157 32.500 -0.042 0.000 0.714 271 K HN 0.442 nan 8.250 nan 0.000 0.438 272 A N 1.503 124.220 122.820 -0.172 0.000 1.898 272 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 272 A C 2.106 179.705 177.584 0.025 0.000 1.181 272 A CA 1.761 53.748 52.037 -0.084 0.000 0.620 272 A CB -0.514 18.402 19.000 -0.141 0.000 0.819 272 A HN 0.474 nan 8.150 nan 0.000 0.442 273 E N -0.374 119.782 120.200 -0.074 0.000 2.085 273 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 273 E C 1.877 178.474 176.600 -0.004 0.000 0.994 273 E CA 1.483 57.876 56.400 -0.011 0.000 0.801 273 E CB -0.295 29.361 29.700 -0.073 0.000 0.743 273 E HN 0.375 nan 8.360 nan 0.000 0.453 274 L N 0.796 121.988 121.223 -0.050 0.000 1.990 274 L HA -0.170 4.170 4.340 -0.000 0.000 0.213 274 L C 2.347 179.171 176.870 -0.077 0.000 1.072 274 L CA 1.712 56.519 54.840 -0.055 0.000 0.755 274 L CB -0.893 41.128 42.059 -0.064 0.000 0.889 274 L HN 0.364 nan 8.230 nan 0.000 0.432 275 L N -1.758 119.386 121.223 -0.131 0.000 2.044 275 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 275 L C 2.312 179.032 176.870 -0.249 0.000 1.075 275 L CA 1.657 56.350 54.840 -0.245 0.000 0.747 275 L CB -0.992 40.862 42.059 -0.342 0.000 0.903 275 L HN 0.304 nan 8.230 nan 0.000 0.435 276 Y N -0.064 120.181 120.300 -0.092 0.000 2.274 276 Y HA -0.079 4.471 4.550 -0.000 0.000 0.290 276 Y C 2.481 178.345 175.900 -0.061 0.000 1.145 276 Y CA 1.293 59.353 58.100 -0.066 0.000 1.203 276 Y CB -1.150 37.299 38.460 -0.017 0.000 0.984 276 Y HN 0.249 nan 8.280 nan 0.000 0.533 277 G N -0.670 108.181 108.800 0.084 0.000 2.418 277 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 277 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 277 G C 1.928 176.835 174.900 0.012 0.000 1.158 277 G CA 0.936 46.061 45.100 0.041 0.000 0.771 277 G HN 0.459 nan 8.290 nan 0.000 0.545 278 A N 0.520 123.316 122.820 -0.040 0.000 1.969 278 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 278 A C 2.375 179.939 177.584 -0.032 0.000 1.169 278 A CA 1.116 53.123 52.037 -0.051 0.000 0.635 278 A CB -0.284 18.646 19.000 -0.117 0.000 0.810 278 A HN 0.381 nan 8.150 nan 0.000 0.445 279 I N -0.239 120.273 120.570 -0.097 0.000 2.252 279 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 279 I C 1.646 177.816 176.117 0.089 0.000 1.102 279 I CA 1.362 62.635 61.300 -0.045 0.000 1.385 279 I CB -0.277 37.646 38.000 -0.128 0.000 1.064 279 I HN 0.195 nan 8.210 nan 0.000 0.414 280 D N 0.328 120.777 120.400 0.081 0.000 2.194 280 D HA -0.074 4.566 4.640 -0.000 0.000 0.204 280 D C 2.250 178.594 176.300 0.074 0.000 0.964 280 D CA 0.531 54.581 54.000 0.083 0.000 0.846 280 D CB -0.223 40.623 40.800 0.075 0.000 0.962 280 D HN 0.102 nan 8.370 nan 0.000 0.490 281 R N 0.094 120.635 120.500 0.068 0.000 2.139 281 R HA -0.060 4.280 4.340 -0.000 0.000 0.243 281 R C 0.954 177.296 176.300 0.071 0.000 1.145 281 R CA 0.779 56.915 56.100 0.059 0.000 0.976 281 R CB -0.280 30.050 30.300 0.051 0.000 0.866 281 R HN 0.156 nan 8.270 nan 0.000 0.449 282 T N -2.975 111.642 114.554 0.105 0.000 2.916 282 T HA 0.468 4.818 4.350 -0.000 0.000 0.292 282 T C 0.798 175.569 174.700 0.119 0.000 1.055 282 T CA -0.295 61.872 62.100 0.112 0.000 1.009 282 T CB 1.958 70.911 68.868 0.141 0.000 1.118 282 T HN 0.168 nan 8.240 nan 0.000 0.497 283 G N 0.915 109.775 108.800 0.099 0.000 2.777 283 G HA2 0.048 4.008 3.960 -0.000 0.000 0.211 283 G HA3 0.048 4.008 3.960 -0.000 0.000 0.211 283 G C 1.010 175.943 174.900 0.055 0.000 1.149 283 G CA -0.109 45.035 45.100 0.073 0.000 0.785 283 G HN 0.673 nan 8.290 nan 0.000 0.536 284 F N 0.696 120.578 119.950 -0.113 0.000 2.293 284 F HA 0.229 4.756 4.527 -0.000 0.000 0.300 284 F C 0.273 175.852 175.800 -0.369 0.000 1.086 284 F CA 0.297 58.131 58.000 -0.277 0.000 1.375 284 F CB 0.201 38.945 39.000 -0.428 0.000 1.045 284 F HN 0.050 nan 8.300 nan 0.000 0.516 285 Y N -0.349 120.033 120.300 0.137 0.000 2.562 285 Y HA 0.661 5.211 4.550 -0.000 0.000 0.343 285 Y C -0.393 175.534 175.900 0.046 0.000 1.025 285 Y CA -1.479 56.657 58.100 0.060 0.000 1.082 285 Y CB 1.301 39.798 38.460 0.061 0.000 1.264 285 Y HN -0.342 nan 8.280 nan 0.000 0.478 286 R N 1.455 122.092 120.500 0.229 0.000 2.651 286 R HA 0.405 4.745 4.340 -0.000 0.000 0.278 286 R C -1.590 174.822 176.300 0.187 0.000 1.010 286 R CA -1.028 55.164 56.100 0.155 0.000 0.896 286 R CB 2.402 32.758 30.300 0.092 0.000 1.211 286 R HN 0.681 nan 8.270 nan 0.000 0.456 287 N N 1.602 120.402 118.700 0.167 0.000 2.352 287 N HA 0.165 4.905 4.740 -0.000 0.000 0.291 287 N C -1.338 174.253 175.510 0.134 0.000 1.040 287 N CA -0.341 52.821 53.050 0.186 0.000 0.864 287 N CB 1.998 40.642 38.487 0.262 0.000 1.440 287 N HN 0.607 nan 8.380 nan 0.000 0.483 288 D N 1.816 122.285 120.400 0.115 0.000 2.755 288 D HA 0.222 4.862 4.640 -0.000 0.000 0.257 288 D C -0.469 175.880 176.300 0.080 0.000 1.291 288 D CA -0.008 54.044 54.000 0.086 0.000 0.836 288 D CB 0.795 41.639 40.800 0.073 0.000 1.059 288 D HN 0.141 nan 8.370 nan 0.000 0.486 289 V N 1.163 121.127 119.914 0.083 0.000 2.472 289 V HA 0.604 4.724 4.120 -0.000 0.000 0.290 289 V C 0.646 176.753 176.094 0.022 0.000 1.037 289 V CA -1.363 60.974 62.300 0.061 0.000 0.908 289 V CB 1.587 33.457 31.823 0.079 0.000 0.985 289 V HN 0.268 nan 8.190 nan 0.000 0.454 290 A N 4.411 127.241 122.820 0.017 0.000 2.540 290 A HA 0.259 4.579 4.320 -0.000 0.000 0.239 290 A C 1.278 178.848 177.584 -0.022 0.000 1.061 290 A CA -0.014 52.025 52.037 0.002 0.000 0.758 290 A CB -0.164 18.840 19.000 0.007 0.000 0.991 290 A HN 0.848 nan 8.150 nan 0.000 0.502 291 I N 1.822 122.372 120.570 -0.033 0.000 2.264 291 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 291 I C 2.616 178.710 176.117 -0.037 0.000 1.111 291 I CA 2.132 63.393 61.300 -0.064 0.000 1.382 291 I CB -0.389 37.584 38.000 -0.044 0.000 1.060 291 I HN 0.853 nan 8.210 nan 0.000 0.418 292 T N 0.443 114.991 114.554 -0.010 0.000 2.915 292 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 292 T C 1.157 175.859 174.700 0.004 0.000 1.071 292 T CA 1.625 63.727 62.100 0.004 0.000 1.132 292 T CB -0.383 68.489 68.868 0.006 0.000 0.878 292 T HN 0.413 nan 8.240 nan 0.000 0.479 293 N N 0.167 118.869 118.700 0.003 0.000 2.238 293 N HA 0.226 4.966 4.740 -0.000 0.000 0.222 293 N C -0.151 175.372 175.510 0.021 0.000 1.133 293 N CA -0.268 52.791 53.050 0.015 0.000 0.854 293 N CB 0.493 38.998 38.487 0.031 0.000 1.041 293 N HN 0.161 nan 8.380 nan 0.000 0.510 294 R N 1.103 121.600 120.500 -0.005 0.000 2.370 294 R HA 0.121 4.461 4.340 -0.000 0.000 0.309 294 R C 0.111 176.507 176.300 0.160 0.000 1.059 294 R CA 0.014 56.120 56.100 0.010 0.000 0.981 294 R CB 0.691 30.795 30.300 -0.328 0.000 0.972 294 R HN 0.047 nan 8.270 nan 0.000 0.437 295 S N 2.394 118.241 115.700 0.245 0.000 2.562 295 S HA 0.009 4.479 4.470 -0.000 0.000 0.281 295 S C 0.479 175.389 174.600 0.517 0.000 1.333 295 S CA -0.557 57.798 58.200 0.258 0.000 1.052 295 S CB 0.417 63.744 63.200 0.212 0.000 0.884 295 S HN 0.597 nan 8.310 nan 0.000 0.506 296 W N 3.592 125.014 121.300 0.203 0.000 3.003 296 W HA 0.192 4.851 4.660 -0.000 0.000 0.257 296 W C 1.544 178.136 176.519 0.121 0.000 1.308 296 W CA -0.224 57.238 57.345 0.196 0.000 1.529 296 W CB -0.625 28.928 29.460 0.156 0.000 1.115 296 W HN 0.602 nan 8.180 nan 0.000 0.659 297 M N -0.931 118.858 119.600 0.316 0.000 2.691 297 M HA 0.095 4.575 4.480 -0.000 0.000 0.261 297 M C -0.464 175.812 176.300 -0.040 0.000 1.227 297 M CA 1.029 56.421 55.300 0.154 0.000 1.197 297 M CB -0.926 31.821 32.600 0.245 0.000 1.294 297 M HN -0.238 nan 8.290 nan 0.000 0.508 298 N N 0.149 118.886 118.700 0.061 0.000 2.483 298 N HA 0.372 5.112 4.740 -0.000 0.000 0.267 298 N C -1.201 174.370 175.510 0.102 0.000 0.998 298 N CA -0.157 52.913 53.050 0.033 0.000 0.918 298 N CB 2.421 40.958 38.487 0.084 0.000 1.215 298 N HN -0.196 nan 8.380 nan 0.000 0.500 299 V N 3.637 123.585 119.914 0.057 0.000 2.266 299 V HA 0.394 4.514 4.120 -0.000 0.000 0.271 299 V C -2.097 174.087 176.094 0.151 0.000 1.032 299 V CA -1.637 60.701 62.300 0.064 0.000 0.806 299 V CB 0.482 32.210 31.823 -0.158 0.000 1.052 299 V HN 0.552 nan 8.190 nan 0.000 0.449 300 P HA 0.524 nan 4.420 nan 0.000 0.277 300 P C -0.905 176.536 177.300 0.235 0.000 1.240 300 P CA -0.069 63.088 63.100 0.095 0.000 0.798 300 P CB 0.935 32.680 31.700 0.075 0.000 0.979 301 F N -1.559 118.365 119.950 -0.044 0.000 2.703 301 F HA 0.648 5.175 4.527 0.000 0.000 0.308 301 F C -1.312 174.445 175.800 -0.071 0.000 1.126 301 F CA -1.208 56.764 58.000 -0.045 0.000 0.959 301 F CB 0.916 39.867 39.000 -0.081 0.000 1.297 301 F HN 0.100 nan 8.300 nan 0.000 0.441 302 Q N 1.952 121.848 119.800 0.159 0.000 2.416 302 Q HA 0.693 5.033 4.340 -0.000 0.000 0.279 302 Q C -0.970 175.082 176.000 0.086 0.000 1.101 302 Q CA -0.894 54.923 55.803 0.023 0.000 0.830 302 Q CB 2.572 31.313 28.738 0.005 0.000 1.402 302 Q HN 0.771 nan 8.270 nan 0.000 0.445 303 M N 0.544 120.115 119.600 -0.048 0.000 2.367 303 M HA 0.457 4.937 4.480 -0.000 0.000 0.339 303 M C 0.626 176.788 176.300 -0.230 0.000 1.177 303 M CA -0.572 54.617 55.300 -0.186 0.000 1.068 303 M CB 1.570 34.008 32.600 -0.269 0.000 1.602 303 M HN 0.942 nan 8.290 nan 0.000 0.457 304 A N 0.927 123.529 122.820 -0.363 0.000 1.908 304 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 304 A C 0.783 178.247 177.584 -0.200 0.000 1.181 304 A CA 1.595 53.490 52.037 -0.236 0.000 0.627 304 A CB -0.250 18.602 19.000 -0.246 0.000 0.818 304 A HN 0.805 nan 8.150 nan 0.000 0.445 305 D N -0.739 119.492 120.400 -0.281 0.000 2.467 305 D HA 0.569 5.209 4.640 -0.000 0.000 0.220 305 D C 0.869 177.096 176.300 -0.122 0.000 1.103 305 D CA 0.377 54.278 54.000 -0.165 0.000 0.886 305 D CB 1.003 41.719 40.800 -0.140 0.000 1.025 305 D HN 0.151 nan 8.370 nan 0.000 0.514 306 A N 2.520 125.291 122.820 -0.083 0.000 2.067 306 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 306 A C 2.026 179.595 177.584 -0.025 0.000 1.158 306 A CA 1.352 53.355 52.037 -0.058 0.000 0.661 306 A CB -0.365 18.605 19.000 -0.049 0.000 0.801 306 A HN 0.550 nan 8.150 nan 0.000 0.452 307 S N -0.610 115.081 115.700 -0.015 0.000 2.537 307 S HA -0.011 4.459 4.470 -0.000 0.000 0.240 307 S C 1.291 175.913 174.600 0.036 0.000 0.981 307 S CA 0.919 59.123 58.200 0.007 0.000 0.948 307 S CB -0.288 62.915 63.200 0.005 0.000 0.759 307 S HN 0.300 nan 8.310 nan 0.000 0.531 308 L N 1.320 122.578 121.223 0.059 0.000 2.585 308 L HA 0.199 4.539 4.340 -0.000 0.000 0.226 308 L C 1.466 178.451 176.870 0.192 0.000 1.113 308 L CA 0.572 55.506 54.840 0.158 0.000 0.876 308 L CB -1.177 41.051 42.059 0.282 0.000 1.072 308 L HN 0.197 nan 8.230 nan 0.000 0.468 309 D N 1.184 121.638 120.400 0.090 0.000 2.154 309 D HA -0.247 4.393 4.640 -0.000 0.000 0.190 309 D C 2.032 178.416 176.300 0.139 0.000 1.003 309 D CA 1.535 55.578 54.000 0.072 0.000 0.849 309 D CB 0.173 40.974 40.800 0.001 0.000 0.942 309 D HN 0.269 nan 8.370 nan 0.000 0.446 310 K N -0.269 120.194 120.400 0.105 0.000 2.097 310 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 310 K C 2.099 178.779 176.600 0.133 0.000 1.049 310 K CA 0.375 56.720 56.287 0.096 0.000 0.933 310 K CB -0.200 32.339 32.500 0.065 0.000 0.717 310 K HN 0.053 nan 8.250 nan 0.000 0.442 311 L N 0.516 121.846 121.223 0.179 0.000 2.141 311 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 311 L C 1.958 179.010 176.870 0.303 0.000 1.094 311 L CA 1.340 56.318 54.840 0.231 0.000 0.763 311 L CB -0.411 41.783 42.059 0.226 0.000 0.908 311 L HN 0.082 nan 8.230 nan 0.000 0.437 312 F N -0.473 119.531 119.950 0.091 0.000 2.113 312 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 312 F C 1.974 177.774 175.800 0.000 0.000 1.103 312 F CA 1.788 59.666 58.000 -0.203 0.000 1.248 312 F CB -0.176 38.585 39.000 -0.399 0.000 0.999 312 F HN 0.025 nan 8.300 nan 0.000 0.475 313 L N -0.720 120.577 121.223 0.123 0.000 2.056 313 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 313 L C 2.767 179.601 176.870 -0.061 0.000 1.078 313 L CA 1.460 56.310 54.840 0.016 0.000 0.749 313 L CB -1.007 41.105 42.059 0.087 0.000 0.901 313 L HN 0.245 nan 8.230 nan 0.000 0.433 314 S N -0.271 115.435 115.700 0.010 0.000 2.383 314 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 314 S C 1.830 176.429 174.600 -0.002 0.000 1.026 314 S CA 1.331 59.539 58.200 0.014 0.000 0.981 314 S CB -0.073 63.161 63.200 0.057 0.000 0.818 314 S HN 0.420 nan 8.310 nan 0.000 0.472 315 E N 0.445 120.676 120.200 0.051 0.000 2.152 315 E HA 0.028 4.377 4.350 -0.000 0.000 0.192 315 E C 2.341 178.840 176.600 -0.168 0.000 0.983 315 E CA 0.726 57.200 56.400 0.124 0.000 0.818 315 E CB -0.232 29.723 29.700 0.424 0.000 0.758 315 E HN 0.633 nan 8.360 nan 0.000 0.467 316 A N 1.511 123.982 122.820 -0.580 0.000 1.877 316 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 316 A C 2.033 179.314 177.584 -0.505 0.000 1.186 316 A CA 1.536 52.888 52.037 -1.142 0.000 0.620 316 A CB -0.406 17.939 19.000 -1.093 0.000 0.822 316 A HN 0.204 nan 8.150 nan 0.000 0.443 317 E N -0.341 119.697 120.200 -0.270 0.000 2.150 317 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 317 E C 2.031 178.576 176.600 -0.091 0.000 0.985 317 E CA 0.831 57.155 56.400 -0.126 0.000 0.814 317 E CB -0.194 29.465 29.700 -0.068 0.000 0.752 317 E HN 0.560 nan 8.360 nan 0.000 0.466 318 A N 0.495 123.266 122.820 -0.082 0.000 2.066 318 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 318 A C 1.754 179.318 177.584 -0.033 0.000 1.157 318 A CA 0.835 52.853 52.037 -0.031 0.000 0.670 318 A CB -0.090 18.917 19.000 0.011 0.000 0.804 318 A HN 0.256 nan 8.150 nan 0.000 0.453 319 Q N -1.397 118.351 119.800 -0.087 0.000 2.246 319 Q HA 0.278 4.618 4.340 -0.000 0.000 0.202 319 Q C 0.880 176.853 176.000 -0.046 0.000 0.883 319 Q CA 0.310 56.080 55.803 -0.055 0.000 0.952 319 Q CB 0.314 29.018 28.738 -0.056 0.000 1.078 319 Q HN 0.827 nan 8.270 nan 0.000 0.493 320 G N 1.106 109.874 108.800 -0.054 0.000 2.157 320 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.239 320 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.239 320 G C -0.012 174.911 174.900 0.038 0.000 0.982 320 G CA -0.313 44.777 45.100 -0.017 0.000 0.650 320 G HN 0.287 nan 8.290 nan 0.000 0.527 321 L N 1.410 122.636 121.223 0.004 0.000 2.270 321 L HA 0.492 4.832 4.340 -0.000 0.000 0.286 321 L C 0.611 177.548 176.870 0.112 0.000 1.059 321 L CA -0.402 54.526 54.840 0.147 0.000 0.839 321 L CB 0.920 42.955 42.059 -0.041 0.000 1.221 321 L HN 0.221 nan 8.230 nan 0.000 0.431 322 Q N 2.573 122.508 119.800 0.224 0.000 2.248 322 Q HA 0.678 5.017 4.340 -0.000 0.000 0.263 322 Q C 0.427 176.557 176.000 0.216 0.000 1.007 322 Q CA -0.706 55.183 55.803 0.143 0.000 0.877 322 Q CB 2.193 30.974 28.738 0.072 0.000 1.315 322 Q HN 0.700 nan 8.270 nan 0.000 0.454 323 A N 1.434 124.326 122.820 0.120 0.000 2.734 323 A HA -0.178 4.141 4.320 -0.000 0.000 0.296 323 A C 0.030 177.693 177.584 0.132 0.000 1.474 323 A CA 0.512 52.617 52.037 0.114 0.000 0.735 323 A CB -1.987 17.084 19.000 0.117 0.000 1.062 323 A HN 0.714 nan 8.150 nan 0.000 0.463 324 L N -0.855 120.413 121.223 0.076 0.000 2.728 324 L HA 0.191 4.531 4.340 -0.000 0.000 0.238 324 L C 1.089 177.934 176.870 -0.042 0.000 1.143 324 L CA 0.313 55.159 54.840 0.010 0.000 0.937 324 L CB 0.232 42.273 42.059 -0.030 0.000 1.225 324 L HN 0.515 nan 8.230 nan 0.000 0.507 325 K N 0.890 121.282 120.400 -0.014 0.000 2.401 325 K HA 0.236 4.556 4.320 -0.000 0.000 0.278 325 K C 0.721 177.285 176.600 -0.060 0.000 1.018 325 K CA 0.028 56.292 56.287 -0.039 0.000 0.981 325 K CB 0.757 33.247 32.500 -0.017 0.000 0.933 325 K HN 0.088 nan 8.250 nan 0.000 0.477 326 G N 1.817 110.557 108.800 -0.099 0.000 2.588 326 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.278 326 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.278 326 G C -0.741 174.149 174.900 -0.017 0.000 1.307 326 G CA -0.439 44.616 45.100 -0.075 0.000 1.016 326 G HN 0.787 nan 8.290 nan 0.000 0.503 327 H N -0.131 118.894 119.070 -0.076 0.000 2.629 327 H HA 0.309 4.864 4.556 -0.000 0.000 0.357 327 H C 2.054 177.341 175.328 -0.068 0.000 1.121 327 H CA 0.310 56.311 56.048 -0.077 0.000 1.406 327 H CB 0.989 30.693 29.762 -0.097 0.000 1.456 327 H HN 0.589 nan 8.280 nan 0.000 0.579 328 R N 3.805 123.960 120.500 -0.576 0.000 2.113 328 R HA -0.155 4.185 4.340 -0.000 0.000 0.244 328 R C 2.440 178.685 176.300 -0.092 0.000 1.142 328 R CA 2.086 57.998 56.100 -0.314 0.000 0.953 328 R CB -1.463 28.613 30.300 -0.372 0.000 0.860 328 R HN 0.556 nan 8.270 nan 0.000 0.438 329 V N 0.488 120.451 119.914 0.083 0.000 2.233 329 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 329 V C 2.989 179.128 176.094 0.075 0.000 1.050 329 V CA 2.395 64.778 62.300 0.139 0.000 1.010 329 V CB -0.976 30.982 31.823 0.226 0.000 0.637 329 V HN 0.794 nan 8.190 nan 0.000 0.444 330 A N -1.497 121.379 122.820 0.094 0.000 1.929 330 A HA 0.324 4.644 4.320 -0.000 0.000 0.216 330 A C 1.713 179.295 177.584 -0.004 0.000 1.176 330 A CA 1.654 53.712 52.037 0.034 0.000 0.628 330 A CB -0.867 18.152 19.000 0.032 0.000 0.816 330 A HN 1.234 nan 8.150 nan 0.000 0.444 331 G N -1.900 106.891 108.800 -0.015 0.000 2.569 331 G HA2 0.222 4.182 3.960 -0.000 0.000 0.259 331 G HA3 0.222 4.182 3.960 -0.000 0.000 0.259 331 G C 1.364 176.213 174.900 -0.086 0.000 1.263 331 G CA 0.692 45.760 45.100 -0.052 0.000 0.928 331 G HN 2.325 nan 8.290 nan 0.000 0.572 332 G N -1.576 107.155 108.800 -0.114 0.000 2.582 332 G HA2 0.114 4.074 3.960 -0.000 0.000 0.288 332 G HA3 0.114 4.074 3.960 -0.000 0.000 0.288 332 G C 0.129 174.855 174.900 -0.290 0.000 1.247 332 G CA 1.836 46.816 45.100 -0.200 0.000 0.972 332 G HN 1.774 nan 8.290 nan 0.000 0.557 333 M N -0.271 119.015 119.600 -0.524 0.000 2.662 333 M HA 0.757 5.237 4.480 -0.000 0.000 0.310 333 M C 0.198 176.135 176.300 -0.605 0.000 1.204 333 M CA -0.489 54.393 55.300 -0.696 0.000 0.891 333 M CB 2.319 34.138 32.600 -1.302 0.000 1.732 333 M HN 0.722 nan 8.290 nan 0.000 0.467 334 R N 0.786 121.056 120.500 -0.382 0.000 2.515 334 R HA 0.830 5.170 4.340 -0.000 0.000 0.291 334 R C -2.000 174.248 176.300 -0.088 0.000 1.046 334 R CA -0.450 55.543 56.100 -0.177 0.000 0.914 334 R CB 1.395 31.664 30.300 -0.052 0.000 1.191 334 R HN 0.850 nan 8.270 nan 0.000 0.435 335 A N 2.930 125.747 122.820 -0.005 0.000 2.273 335 A HA 0.514 4.834 4.320 -0.000 0.000 0.315 335 A C -0.795 176.828 177.584 0.065 0.000 1.256 335 A CA -0.526 51.529 52.037 0.029 0.000 0.851 335 A CB 1.402 20.363 19.000 -0.064 0.000 1.172 335 A HN 0.630 nan 8.150 nan 0.000 0.508 336 S N 1.893 117.643 115.700 0.083 0.000 2.480 336 S HA 0.564 5.034 4.470 -0.000 0.000 0.286 336 S C 0.152 174.679 174.600 -0.123 0.000 1.180 336 S CA -0.381 57.717 58.200 -0.170 0.000 1.075 336 S CB 0.516 63.520 63.200 -0.325 0.000 0.996 336 S HN 0.798 nan 8.310 nan 0.000 0.487 337 I N -0.141 120.300 120.570 -0.215 0.000 2.956 337 I HA 0.444 4.614 4.170 -0.000 0.000 0.311 337 I C -1.034 175.097 176.117 0.024 0.000 1.436 337 I CA -0.826 60.465 61.300 -0.014 0.000 0.872 337 I CB -0.147 37.895 38.000 0.070 0.000 2.099 337 I HN 0.332 nan 8.210 nan 0.000 0.624 338 Y N 1.216 121.585 120.300 0.116 0.000 2.158 338 Y HA 0.173 4.723 4.550 -0.000 0.000 0.365 338 Y C 1.857 177.832 175.900 0.125 0.000 1.301 338 Y CA 0.153 58.323 58.100 0.117 0.000 1.735 338 Y CB 0.064 38.574 38.460 0.083 0.000 1.509 338 Y HN 0.313 nan 8.280 nan 0.000 0.657 339 N N 0.230 119.139 118.700 0.348 0.000 2.061 339 N HA -0.225 4.515 4.740 -0.000 0.000 0.193 339 N C 1.786 177.487 175.510 0.317 0.000 1.030 339 N CA 1.723 54.965 53.050 0.320 0.000 0.856 339 N CB -0.772 37.921 38.487 0.344 0.000 1.023 339 N HN 0.706 nan 8.380 nan 0.000 0.424 340 A N 0.152 123.069 122.820 0.162 0.000 2.024 340 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 340 A C 1.159 178.790 177.584 0.078 0.000 1.164 340 A CA 0.665 52.694 52.037 -0.012 0.000 0.643 340 A CB -0.416 18.504 19.000 -0.133 0.000 0.806 340 A HN 0.280 nan 8.150 nan 0.000 0.451 341 M N 1.767 121.435 119.600 0.113 0.000 2.251 341 M HA 0.259 4.739 4.480 -0.000 0.000 0.346 341 M C -2.349 174.009 176.300 0.096 0.000 1.499 341 M CA -2.981 52.361 55.300 0.070 0.000 1.128 341 M CB 0.516 33.132 32.600 0.027 0.000 1.809 341 M HN 0.054 nan 8.290 nan 0.000 0.464 342 P HA 0.127 nan 4.420 nan 0.000 0.278 342 P C 0.845 178.153 177.300 0.014 0.000 1.258 342 P CA -0.279 62.877 63.100 0.093 0.000 0.811 342 P CB 0.797 32.577 31.700 0.133 0.000 1.063 343 I N 0.547 121.127 120.570 0.016 0.000 2.335 343 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 343 I C 1.734 177.816 176.117 -0.059 0.000 1.129 343 I CA 1.763 63.051 61.300 -0.020 0.000 1.402 343 I CB -0.084 37.909 38.000 -0.012 0.000 1.069 343 I HN 0.267 nan 8.210 nan 0.000 0.424 344 E N 0.733 120.904 120.200 -0.047 0.000 2.110 344 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 344 E C 2.160 178.553 176.600 -0.345 0.000 0.988 344 E CA 1.218 57.571 56.400 -0.078 0.000 0.804 344 E CB -0.734 28.996 29.700 0.050 0.000 0.745 344 E HN 0.629 nan 8.360 nan 0.000 0.458 345 G N 0.445 108.873 108.800 -0.620 0.000 2.476 345 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 345 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 345 G C 1.689 176.324 174.900 -0.441 0.000 1.164 345 G CA 1.196 45.536 45.100 -1.267 0.000 0.768 345 G HN 0.237 nan 8.290 nan 0.000 0.560 346 V N 0.620 120.435 119.914 -0.165 0.000 2.548 346 V HA -0.041 4.079 4.120 -0.000 0.000 0.249 346 V C 2.583 178.645 176.094 -0.054 0.000 1.055 346 V CA 2.023 64.311 62.300 -0.019 0.000 1.065 346 V CB -0.098 31.715 31.823 -0.017 0.000 0.681 346 V HN 0.364 nan 8.190 nan 0.000 0.462 347 K N 1.662 122.014 120.400 -0.079 0.000 2.025 347 K HA -0.017 4.303 4.320 -0.000 0.000 0.207 347 K C 2.128 178.721 176.600 -0.011 0.000 1.049 347 K CA 1.705 57.968 56.287 -0.040 0.000 0.933 347 K CB -0.841 31.641 32.500 -0.030 0.000 0.714 347 K HN 0.299 nan 8.250 nan 0.000 0.438 348 A N 0.936 123.736 122.820 -0.033 0.000 1.927 348 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 348 A C 2.141 179.781 177.584 0.093 0.000 1.185 348 A CA 2.043 54.106 52.037 0.044 0.000 0.639 348 A CB -0.857 18.172 19.000 0.048 0.000 0.820 348 A HN 0.421 nan 8.150 nan 0.000 0.451 349 L N 0.167 121.423 121.223 0.054 0.000 2.072 349 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 349 L C 2.675 179.593 176.870 0.079 0.000 1.079 349 L CA 3.029 57.891 54.840 0.037 0.000 0.752 349 L CB -1.105 40.864 42.059 -0.151 0.000 0.906 349 L HN 0.549 nan 8.230 nan 0.000 0.436 350 T N -4.242 110.316 114.554 0.006 0.000 2.904 350 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 350 T C 1.647 176.376 174.700 0.048 0.000 1.059 350 T CA 1.018 63.109 62.100 -0.014 0.000 1.137 350 T CB -0.640 68.194 68.868 -0.056 0.000 0.879 350 T HN 0.273 nan 8.240 nan 0.000 0.467 351 D N 0.845 121.288 120.400 0.073 0.000 2.116 351 D HA -0.068 4.571 4.640 -0.000 0.000 0.193 351 D C 1.518 177.901 176.300 0.137 0.000 0.998 351 D CA 0.979 55.035 54.000 0.092 0.000 0.836 351 D CB -0.569 40.292 40.800 0.101 0.000 0.951 351 D HN 0.481 nan 8.370 nan 0.000 0.449 352 F N 0.686 120.663 119.950 0.046 0.000 2.146 352 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 352 F C 2.325 178.221 175.800 0.160 0.000 1.096 352 F CA 1.105 59.147 58.000 0.070 0.000 1.275 352 F CB -0.249 38.754 39.000 0.005 0.000 1.008 352 F HN -0.157 nan 8.300 nan 0.000 0.480 353 M N 0.288 119.982 119.600 0.156 0.000 2.108 353 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 353 M C 2.458 178.890 176.300 0.220 0.000 1.066 353 M CA 1.857 57.271 55.300 0.190 0.000 1.107 353 M CB -0.769 31.811 32.600 -0.033 0.000 1.356 353 M HN 0.336 nan 8.290 nan 0.000 0.406 354 A N 0.851 123.732 122.820 0.103 0.000 1.877 354 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 354 A C 1.705 179.276 177.584 -0.023 0.000 1.186 354 A CA 2.266 54.338 52.037 0.059 0.000 0.620 354 A CB -1.010 18.008 19.000 0.029 0.000 0.822 354 A HN 0.672 nan 8.150 nan 0.000 0.443 355 D N -2.464 117.904 120.400 -0.052 0.000 2.323 355 D HA -0.069 4.571 4.640 -0.000 0.000 0.209 355 D C 1.492 177.694 176.300 -0.162 0.000 0.973 355 D CA 0.489 54.429 54.000 -0.100 0.000 0.874 355 D CB -0.286 40.481 40.800 -0.055 0.000 0.930 355 D HN 0.373 nan 8.370 nan 0.000 0.521 356 F N 1.138 120.874 119.950 -0.356 0.000 2.259 356 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 356 F C 2.176 177.839 175.800 -0.230 0.000 1.088 356 F CA 1.126 58.969 58.000 -0.262 0.000 1.358 356 F CB 0.043 38.884 39.000 -0.264 0.000 1.040 356 F HN -0.040 nan 8.300 nan 0.000 0.505 357 E N 0.243 120.305 120.200 -0.231 0.000 2.072 357 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 357 E C 2.390 178.636 176.600 -0.590 0.000 0.982 357 E CA 0.576 56.465 56.400 -0.852 0.000 0.803 357 E CB -0.099 29.086 29.700 -0.858 0.000 0.755 357 E HN 0.384 nan 8.360 nan 0.000 0.453 358 R N 0.242 120.527 120.500 -0.358 0.000 2.112 358 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 358 R C 2.633 178.729 176.300 -0.340 0.000 1.137 358 R CA 2.077 58.010 56.100 -0.279 0.000 0.944 358 R CB -0.270 29.914 30.300 -0.193 0.000 0.857 358 R HN 0.166 nan 8.270 nan 0.000 0.435 359 R N -0.803 119.415 120.500 -0.469 0.000 2.073 359 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 359 R C 0.877 176.756 176.300 -0.702 0.000 1.134 359 R CA 1.024 56.739 56.100 -0.642 0.000 0.952 359 R CB -0.180 29.565 30.300 -0.925 0.000 0.850 359 R HN 0.381 nan 8.270 nan 0.000 0.433 360 H N 0.000 118.819 119.070 -0.418 0.000 2.539 360 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 360 H CA 0.000 55.869 56.048 -0.298 0.000 1.023 360 H CB 0.000 29.533 29.762 -0.382 0.000 1.292 360 H HN 0.000 nan 8.280 nan 0.000 0.496