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 1lv0_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHMDEEYDVI VLGTGLTECI LSGIMSVNGK KVLHMDRNPY YGGESSSITP DATA SEQUENCE LEELYKRFQL LEGPPETMGR GRDWNVDLIP KFLMANGQLV KMLLYTEVTR DATA SEQUENCE YLDFKVVEGS FVYKGGKIYK VPSTETEALA SNLMGMFEKR RFRKFLVFVA DATA SEQUENCE NFDENDPKTF EGVDPQNTSM RDVYRKFDLG QDVIDFTGHA LALYRTDDYL DATA SEQUENCE DQPCLETINR IKLYSESLAR YGKSPYLYPL YGLGELPQGF ARLSAIYGGT DATA SEQUENCE YMLNKPVDDI IMENGKVVGV KSEGEVARCK QLICDPSYVP DRVRKAGQVI DATA SEQUENCE RIICILSHPI KNTNDANSCQ IIIPQNQVNR KSDIYVCMIS YAHNVAAQGK DATA SEQUENCE YIAIASTTVE TTDPEKEVEP ALELLEPIDQ KFVAISDLYE PIDDGSESQV DATA SEQUENCE FCSCSYDATT HFETTCNDIK DIYKRMAGSA FDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.108 175.328 -0.367 0.000 0.993 -1 H CA 0.000 55.975 56.048 -0.121 0.000 1.023 -1 H CB 0.000 29.737 29.762 -0.042 0.000 1.292 0 H N 2.140 121.409 119.070 0.332 0.000 2.865 0 H HA 0.591 5.144 4.556 -0.005 0.000 0.372 0 H C 0.021 175.515 175.328 0.277 0.000 1.173 0 H CA -0.657 55.529 56.048 0.231 0.000 1.147 0 H CB 1.847 31.671 29.762 0.102 0.000 1.805 0 H HN 0.329 nan 8.280 nan 0.000 0.553 1 M N 0.336 120.125 119.600 0.315 0.000 2.852 1 M HA 0.361 4.838 4.480 -0.005 0.000 0.301 1 M C -0.654 175.805 176.300 0.264 0.000 1.229 1 M CA -0.953 54.524 55.300 0.295 0.000 0.832 1 M CB 1.409 34.152 32.600 0.238 0.000 1.726 1 M HN 0.527 nan 8.290 nan 0.000 0.497 2 D N 0.151 120.735 120.400 0.305 0.000 2.423 2 D HA 0.153 4.790 4.640 -0.005 0.000 0.255 2 D C 0.544 176.864 176.300 0.033 0.000 1.174 2 D CA -0.135 53.886 54.000 0.036 0.000 1.008 2 D CB 0.840 41.432 40.800 -0.348 0.000 1.101 2 D HN 0.515 nan 8.370 nan 0.000 0.516 3 E N -0.178 119.989 120.200 -0.056 0.000 2.158 3 E HA -0.020 4.327 4.350 -0.005 0.000 0.191 3 E C 0.201 176.785 176.600 -0.027 0.000 0.982 3 E CA 0.665 57.056 56.400 -0.015 0.000 0.823 3 E CB 0.463 30.149 29.700 -0.024 0.000 0.766 3 E HN 0.353 nan 8.360 nan 0.000 0.468 4 E N -0.675 119.425 120.200 -0.166 0.000 2.343 4 E HA 0.312 4.659 4.350 -0.005 0.000 0.278 4 E C -1.822 174.596 176.600 -0.303 0.000 0.910 4 E CA -0.487 55.845 56.400 -0.112 0.000 0.757 4 E CB 1.295 30.958 29.700 -0.062 0.000 1.218 4 E HN -0.104 nan 8.360 nan 0.000 0.435 5 Y N 1.242 121.552 120.300 0.017 0.000 2.553 5 Y HA 0.223 4.770 4.550 -0.005 0.000 0.347 5 Y C 0.473 176.380 175.900 0.011 0.000 1.019 5 Y CA -0.785 57.325 58.100 0.018 0.000 1.032 5 Y CB 1.730 40.198 38.460 0.013 0.000 1.284 5 Y HN 0.481 nan 8.280 nan 0.000 0.466 6 D N 0.551 121.054 120.400 0.172 0.000 2.149 6 D HA 0.033 4.670 4.640 -0.005 0.000 0.201 6 D C -0.215 176.136 176.300 0.085 0.000 0.972 6 D CA 1.389 55.448 54.000 0.098 0.000 0.835 6 D CB 0.390 41.232 40.800 0.071 0.000 0.966 6 D HN 0.136 nan 8.370 nan 0.000 0.476 7 V N 1.054 121.021 119.914 0.089 0.000 2.808 7 V HA 0.369 4.487 4.120 -0.005 0.000 0.308 7 V C -0.401 175.660 176.094 -0.055 0.000 1.099 7 V CA -0.779 61.532 62.300 0.018 0.000 0.920 7 V CB 2.901 34.716 31.823 -0.013 0.000 1.014 7 V HN -0.125 nan 8.190 nan 0.000 0.425 8 I N 3.897 124.403 120.570 -0.106 0.000 2.433 8 I HA 0.587 4.754 4.170 -0.005 0.000 0.292 8 I C -0.801 175.160 176.117 -0.259 0.000 1.001 8 I CA -0.895 60.274 61.300 -0.217 0.000 1.119 8 I CB 2.158 40.042 38.000 -0.192 0.000 1.289 8 I HN 0.299 nan 8.210 nan 0.000 0.438 9 V N 7.253 126.935 119.914 -0.387 0.000 2.495 9 V HA 0.464 4.581 4.120 -0.005 0.000 0.298 9 V C -0.175 175.621 176.094 -0.497 0.000 1.031 9 V CA -0.591 61.389 62.300 -0.533 0.000 0.871 9 V CB 2.008 33.222 31.823 -1.016 0.000 0.988 9 V HN 0.461 nan 8.190 nan 0.000 0.432 10 L N 4.476 125.404 121.223 -0.491 0.000 2.319 10 L HA 0.879 5.216 4.340 -0.005 0.000 0.281 10 L C 0.494 177.029 176.870 -0.558 0.000 1.005 10 L CA -0.292 54.124 54.840 -0.708 0.000 0.828 10 L CB 1.417 42.768 42.059 -1.179 0.000 1.227 10 L HN 0.956 nan 8.230 nan 0.000 0.415 11 G N 1.309 109.974 108.800 -0.225 0.000 2.784 11 G HA2 -0.116 3.841 3.960 -0.005 0.000 0.686 11 G HA3 -0.116 3.841 3.960 -0.005 0.000 0.686 11 G C -0.076 174.956 174.900 0.220 0.000 1.156 11 G CA -0.290 44.878 45.100 0.113 0.000 0.757 11 G HN 0.719 nan 8.290 nan 0.000 0.642 12 T N -0.185 114.495 114.554 0.211 0.000 3.275 12 T HA 0.628 4.975 4.350 -0.005 0.000 0.265 12 T C 1.204 176.050 174.700 0.243 0.000 0.978 12 T CA 0.821 63.051 62.100 0.217 0.000 0.923 12 T CB 0.609 69.611 68.868 0.224 0.000 1.126 12 T HN 1.793 nan 8.240 nan 0.000 0.538 13 G N 0.690 109.643 108.800 0.255 0.000 2.634 13 G HA2 0.448 4.405 3.960 -0.005 0.000 0.255 13 G HA3 0.448 4.405 3.960 -0.005 0.000 0.255 13 G C 0.947 176.000 174.900 0.255 0.000 1.205 13 G CA -0.874 44.404 45.100 0.297 0.000 0.884 13 G HN 0.412 nan 8.290 nan 0.000 0.549 14 L N -0.143 121.230 121.223 0.250 0.000 2.013 14 L HA -0.169 4.168 4.340 -0.005 0.000 0.212 14 L C 3.211 180.177 176.870 0.160 0.000 1.073 14 L CA 1.853 56.805 54.840 0.187 0.000 0.753 14 L CB -0.917 41.241 42.059 0.165 0.000 0.890 14 L HN 0.565 nan 8.230 nan 0.000 0.432 15 T N -0.817 113.907 114.554 0.283 0.000 2.684 15 T HA -0.182 4.165 4.350 -0.005 0.000 0.267 15 T C 1.781 176.502 174.700 0.036 0.000 1.036 15 T CA 1.554 63.749 62.100 0.158 0.000 1.148 15 T CB -0.147 68.823 68.868 0.171 0.000 0.863 15 T HN 0.278 nan 8.240 nan 0.000 0.436 16 E N 0.501 120.736 120.200 0.058 0.000 2.031 16 E HA -0.073 4.274 4.350 -0.005 0.000 0.193 16 E C 2.511 179.077 176.600 -0.057 0.000 0.994 16 E CA 0.932 57.319 56.400 -0.023 0.000 0.800 16 E CB -0.888 28.829 29.700 0.028 0.000 0.752 16 E HN 0.462 nan 8.360 nan 0.000 0.447 17 C N 0.345 119.646 119.300 0.002 0.000 2.398 17 C HA -0.137 4.320 4.460 -0.005 0.000 0.276 17 C C 2.582 177.061 174.990 -0.850 0.000 1.222 17 C CA 0.604 59.506 59.018 -0.194 0.000 1.746 17 C CB -1.001 26.646 27.740 -0.155 0.000 2.039 17 C HN 0.382 nan 8.230 nan 0.000 0.470 18 I N 0.274 120.418 120.570 -0.710 0.000 2.252 18 I HA -0.201 3.966 4.170 -0.005 0.000 0.245 18 I C 2.425 178.349 176.117 -0.321 0.000 1.102 18 I CA 1.495 62.408 61.300 -0.644 0.000 1.385 18 I CB -0.478 37.391 38.000 -0.219 0.000 1.064 18 I HN 0.333 nan 8.210 nan 0.000 0.414 19 L N -0.128 120.975 121.223 -0.200 0.000 2.056 19 L HA -0.210 4.127 4.340 -0.005 0.000 0.207 19 L C 2.786 179.599 176.870 -0.094 0.000 1.078 19 L CA 1.383 56.162 54.840 -0.102 0.000 0.749 19 L CB -0.553 41.461 42.059 -0.075 0.000 0.901 19 L HN 0.250 nan 8.230 nan 0.000 0.433 20 S N 0.038 115.650 115.700 -0.147 0.000 2.383 20 S HA -0.168 4.299 4.470 -0.005 0.000 0.229 20 S C 1.998 176.608 174.600 0.015 0.000 1.030 20 S CA 1.538 59.687 58.200 -0.086 0.000 1.002 20 S CB -0.437 62.739 63.200 -0.040 0.000 0.829 20 S HN 0.537 nan 8.310 nan 0.000 0.467 21 G N 1.281 110.069 108.800 -0.019 0.000 2.402 21 G HA2 -0.079 3.879 3.960 -0.005 0.000 0.216 21 G HA3 -0.079 3.879 3.960 -0.005 0.000 0.216 21 G C 1.421 176.403 174.900 0.135 0.000 1.162 21 G CA 0.874 46.081 45.100 0.179 0.000 0.777 21 G HN 0.579 nan 8.290 nan 0.000 0.539 22 I N 0.616 121.251 120.570 0.109 0.000 2.179 22 I HA -0.188 3.979 4.170 -0.005 0.000 0.242 22 I C 2.898 179.095 176.117 0.133 0.000 1.088 22 I CA 0.867 62.262 61.300 0.158 0.000 1.357 22 I CB -0.222 37.819 38.000 0.069 0.000 1.051 22 I HN 0.103 nan 8.210 nan 0.000 0.409 23 M N 0.205 119.851 119.600 0.076 0.000 2.065 23 M HA -0.184 4.293 4.480 -0.005 0.000 0.259 23 M C 2.591 178.892 176.300 0.001 0.000 1.069 23 M CA 1.766 57.094 55.300 0.047 0.000 1.110 23 M CB -1.451 31.155 32.600 0.009 0.000 1.328 23 M HN 0.142 nan 8.290 nan 0.000 0.405 24 S N 0.466 116.138 115.700 -0.047 0.000 2.353 24 S HA -0.102 4.365 4.470 -0.005 0.000 0.222 24 S C 2.150 176.482 174.600 -0.447 0.000 1.035 24 S CA 1.407 59.498 58.200 -0.183 0.000 1.025 24 S CB -0.459 62.632 63.200 -0.181 0.000 0.902 24 S HN 0.286 nan 8.310 nan 0.000 0.440 25 V N 2.561 122.216 119.914 -0.431 0.000 2.490 25 V HA -0.167 3.950 4.120 -0.005 0.000 0.250 25 V C 1.504 177.555 176.094 -0.072 0.000 1.061 25 V CA 1.474 63.546 62.300 -0.379 0.000 1.064 25 V CB -0.823 30.946 31.823 -0.090 0.000 0.670 25 V HN 0.529 nan 8.190 nan 0.000 0.461 26 N N -0.120 118.601 118.700 0.035 0.000 2.449 26 N HA 0.152 4.890 4.740 -0.005 0.000 0.191 26 N C 1.183 176.727 175.510 0.056 0.000 1.161 26 N CA 0.510 53.615 53.050 0.093 0.000 0.863 26 N CB 0.295 38.864 38.487 0.137 0.000 0.980 26 N HN 0.590 nan 8.380 nan 0.000 0.458 27 G N 1.255 110.074 108.800 0.032 0.000 2.142 27 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.225 27 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.225 27 G C -0.247 174.689 174.900 0.060 0.000 1.015 27 G CA -0.174 44.964 45.100 0.063 0.000 0.716 27 G HN 0.235 nan 8.290 nan 0.000 0.508 28 K N -0.185 120.243 120.400 0.048 0.000 2.156 28 K HA 0.480 4.797 4.320 -0.005 0.000 0.250 28 K C 0.118 176.770 176.600 0.088 0.000 0.955 28 K CA -0.888 55.434 56.287 0.058 0.000 0.855 28 K CB 1.829 34.354 32.500 0.042 0.000 1.101 28 K HN 0.113 nan 8.250 nan 0.000 0.434 29 K N 2.425 122.889 120.400 0.107 0.000 2.316 29 K HA 0.183 4.500 4.320 -0.005 0.000 0.289 29 K C -1.011 175.721 176.600 0.221 0.000 1.070 29 K CA -0.339 56.045 56.287 0.161 0.000 0.928 29 K CB 0.573 33.148 32.500 0.125 0.000 1.039 29 K HN 0.273 nan 8.250 nan 0.000 0.480 30 V N 5.562 125.609 119.914 0.221 0.000 2.555 30 V HA 0.362 4.479 4.120 -0.005 0.000 0.302 30 V C -0.788 175.344 176.094 0.063 0.000 1.038 30 V CA -1.112 61.267 62.300 0.131 0.000 0.887 30 V CB 1.460 33.325 31.823 0.069 0.000 0.991 30 V HN 0.640 nan 8.190 nan 0.000 0.434 31 L N 4.309 125.378 121.223 -0.256 0.000 2.305 31 L HA 0.587 4.924 4.340 -0.005 0.000 0.284 31 L C -0.715 175.968 176.870 -0.312 0.000 1.013 31 L CA -0.014 54.492 54.840 -0.558 0.000 0.819 31 L CB 1.041 42.259 42.059 -1.402 0.000 1.227 31 L HN 0.800 nan 8.230 nan 0.000 0.417 32 H N 6.351 125.224 119.070 -0.328 0.000 2.727 32 H HA 0.715 5.268 4.556 -0.005 0.000 0.330 32 H C -0.898 174.206 175.328 -0.373 0.000 0.986 32 H CA -0.848 54.944 56.048 -0.426 0.000 1.251 32 H CB 1.114 30.452 29.762 -0.707 0.000 1.493 32 H HN 0.759 nan 8.280 nan 0.000 0.515 33 M N 2.773 122.341 119.600 -0.053 0.000 2.658 33 M HA 0.493 4.970 4.480 -0.005 0.000 0.295 33 M C -1.782 174.477 176.300 -0.069 0.000 1.248 33 M CA -1.104 54.136 55.300 -0.099 0.000 0.843 33 M CB 2.798 35.316 32.600 -0.138 0.000 1.749 33 M HN 0.375 nan 8.290 nan 0.000 0.464 34 D N 0.322 120.690 120.400 -0.053 0.000 2.964 34 D HA 0.290 4.927 4.640 -0.005 0.000 0.234 34 D C 0.248 176.547 176.300 -0.002 0.000 1.223 34 D CA -0.399 53.606 54.000 0.008 0.000 0.889 34 D CB 2.421 43.213 40.800 -0.013 0.000 1.609 34 D HN 0.873 nan 8.370 nan 0.000 0.523 35 R N 2.556 123.108 120.500 0.087 0.000 2.148 35 R HA -0.004 4.333 4.340 -0.005 0.000 0.227 35 R C 0.284 176.529 176.300 -0.093 0.000 1.103 35 R CA 0.480 56.584 56.100 0.007 0.000 0.983 35 R CB -0.150 30.156 30.300 0.009 0.000 0.874 35 R HN 0.173 nan 8.270 nan 0.000 0.451 36 N N 1.864 120.453 118.700 -0.185 0.000 2.467 36 N HA 0.072 4.809 4.740 -0.005 0.000 0.262 36 N C -1.994 173.314 175.510 -0.337 0.000 1.234 36 N CA -1.926 50.896 53.050 -0.379 0.000 0.952 36 N CB 0.759 38.704 38.487 -0.903 0.000 1.158 36 N HN 0.095 nan 8.380 nan 0.000 0.463 37 P HA 0.078 nan 4.420 nan 0.000 0.257 37 P C -1.121 176.145 177.300 -0.056 0.000 1.325 37 P CA 0.398 63.440 63.100 -0.098 0.000 0.850 37 P CB -0.076 31.637 31.700 0.022 0.000 1.324 38 Y N -3.161 117.079 120.300 -0.100 0.000 2.655 38 Y HA 0.561 5.107 4.550 -0.005 0.000 0.336 38 Y C -0.518 175.342 175.900 -0.067 0.000 1.154 38 Y CA -2.104 55.917 58.100 -0.131 0.000 1.055 38 Y CB 0.182 38.624 38.460 -0.030 0.000 1.295 38 Y HN -0.299 nan 8.280 nan 0.000 0.465 39 Y N 0.180 120.633 120.300 0.255 0.000 2.334 39 Y HA 0.460 5.008 4.550 -0.003 0.000 0.325 39 Y C 1.530 177.596 175.900 0.276 0.000 1.308 39 Y CA 0.066 58.279 58.100 0.188 0.000 1.389 39 Y CB 1.310 39.865 38.460 0.159 0.000 1.328 39 Y HN 1.044 nan 8.280 nan 0.000 0.532 40 G N 0.030 109.075 108.800 0.408 0.000 2.212 40 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.266 40 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.266 40 G C 0.900 175.984 174.900 0.308 0.000 0.978 40 G CA 0.422 45.708 45.100 0.310 0.000 0.632 40 G HN 1.683 nan 8.290 nan 0.000 0.537 41 G N 0.311 109.300 108.800 0.314 0.000 2.660 41 G HA2 -0.379 3.578 3.960 -0.005 0.000 0.321 41 G HA3 -0.379 3.578 3.960 -0.005 0.000 0.321 41 G C 1.034 176.132 174.900 0.330 0.000 1.246 41 G CA 1.401 46.670 45.100 0.282 0.000 1.000 41 G HN 0.973 nan 8.290 nan 0.000 0.550 42 E N 1.103 121.471 120.200 0.280 0.000 2.110 42 E HA -0.061 4.286 4.350 -0.005 0.000 0.193 42 E C 2.531 179.257 176.600 0.210 0.000 0.988 42 E CA 1.567 58.118 56.400 0.250 0.000 0.804 42 E CB -0.515 29.359 29.700 0.290 0.000 0.745 42 E HN 0.787 nan 8.360 nan 0.000 0.458 43 S N 0.962 116.779 115.700 0.194 0.000 2.849 43 S HA 0.190 4.657 4.470 -0.005 0.000 0.244 43 S C 0.441 175.112 174.600 0.118 0.000 1.297 43 S CA -0.507 57.728 58.200 0.058 0.000 1.241 43 S CB -0.413 62.682 63.200 -0.175 0.000 0.958 43 S HN 0.089 nan 8.310 nan 0.000 0.489 44 S N 0.767 116.564 115.700 0.162 0.000 2.632 44 S HA 0.606 5.073 4.470 -0.005 0.000 0.271 44 S C -0.017 174.645 174.600 0.103 0.000 1.260 44 S CA -0.638 57.666 58.200 0.172 0.000 1.010 44 S CB 1.438 64.746 63.200 0.180 0.000 0.965 44 S HN 0.359 nan 8.310 nan 0.000 0.534 45 S N 1.279 117.046 115.700 0.111 0.000 2.451 45 S HA 0.582 5.049 4.470 -0.005 0.000 0.301 45 S C -0.541 174.095 174.600 0.060 0.000 1.116 45 S CA -0.925 57.333 58.200 0.096 0.000 1.093 45 S CB -0.195 63.078 63.200 0.121 0.000 1.017 45 S HN 0.645 nan 8.310 nan 0.000 0.482 46 I N 3.490 124.088 120.570 0.046 0.000 2.412 46 I HA 0.479 4.646 4.170 -0.005 0.000 0.296 46 I C 0.171 176.325 176.117 0.061 0.000 0.987 46 I CA -0.363 60.947 61.300 0.016 0.000 1.180 46 I CB 2.064 40.055 38.000 -0.016 0.000 1.340 46 I HN 0.555 nan 8.210 nan 0.000 0.455 47 T N 6.536 121.122 114.554 0.054 0.000 3.012 47 T HA 0.440 4.787 4.350 -0.005 0.000 0.330 47 T C -2.686 172.048 174.700 0.056 0.000 1.321 47 T CA -0.910 61.243 62.100 0.087 0.000 1.067 47 T CB 1.818 70.752 68.868 0.110 0.000 1.235 47 T HN 0.419 nan 8.240 nan 0.000 0.479 48 P HA 0.286 nan 4.420 nan 0.000 0.289 48 P C 1.039 178.374 177.300 0.058 0.000 1.299 48 P CA -0.633 62.522 63.100 0.093 0.000 0.766 48 P CB 0.618 32.363 31.700 0.075 0.000 1.226 49 L N 0.297 121.536 121.223 0.026 0.000 2.081 49 L HA -0.218 4.119 4.340 -0.005 0.000 0.212 49 L C 2.149 178.990 176.870 -0.048 0.000 1.080 49 L CA 2.066 56.818 54.840 -0.148 0.000 0.754 49 L CB -1.426 40.316 42.059 -0.529 0.000 0.893 49 L HN 0.257 nan 8.230 nan 0.000 0.433 50 E N -0.238 119.932 120.200 -0.050 0.000 2.097 50 E HA -0.214 4.133 4.350 -0.005 0.000 0.196 50 E C 2.137 178.776 176.600 0.064 0.000 1.000 50 E CA 1.421 57.808 56.400 -0.021 0.000 0.804 50 E CB -0.269 29.411 29.700 -0.034 0.000 0.740 50 E HN 0.502 nan 8.360 nan 0.000 0.454 51 E N -0.039 120.185 120.200 0.040 0.000 2.153 51 E HA -0.150 4.197 4.350 -0.005 0.000 0.194 51 E C 2.104 178.737 176.600 0.056 0.000 0.988 51 E CA 0.467 56.889 56.400 0.036 0.000 0.811 51 E CB -0.240 29.462 29.700 0.003 0.000 0.746 51 E HN 0.199 nan 8.360 nan 0.000 0.466 52 L N 0.015 121.263 121.223 0.043 0.000 2.046 52 L HA -0.174 4.163 4.340 -0.005 0.000 0.208 52 L C 2.154 179.104 176.870 0.134 0.000 1.077 52 L CA 1.546 56.381 54.840 -0.008 0.000 0.747 52 L CB -0.625 41.263 42.059 -0.286 0.000 0.896 52 L HN 0.025 nan 8.230 nan 0.000 0.432 53 Y N -0.025 120.306 120.300 0.052 0.000 2.181 53 Y HA -0.301 4.246 4.550 -0.005 0.000 0.288 53 Y C 2.645 178.649 175.900 0.174 0.000 1.146 53 Y CA 2.034 60.252 58.100 0.196 0.000 1.164 53 Y CB -0.537 37.986 38.460 0.104 0.000 0.982 53 Y HN 0.215 nan 8.280 nan 0.000 0.515 54 K N 0.949 121.494 120.400 0.241 0.000 2.002 54 K HA -0.222 4.096 4.320 -0.005 0.000 0.209 54 K C 2.202 178.855 176.600 0.089 0.000 1.048 54 K CA 1.864 58.232 56.287 0.135 0.000 0.930 54 K CB -0.406 32.140 32.500 0.076 0.000 0.714 54 K HN 0.130 nan 8.250 nan 0.000 0.438 55 R N -1.183 119.353 120.500 0.060 0.000 2.170 55 R HA -0.079 4.259 4.340 -0.005 0.000 0.242 55 R C 0.890 177.066 176.300 -0.207 0.000 1.145 55 R CA 1.598 57.648 56.100 -0.083 0.000 0.984 55 R CB -0.247 29.979 30.300 -0.124 0.000 0.869 55 R HN 0.266 nan 8.270 nan 0.000 0.455 56 F N 1.175 121.150 119.950 0.043 0.000 2.668 56 F HA 0.197 4.720 4.527 -0.005 0.000 0.297 56 F C 0.122 175.946 175.800 0.039 0.000 1.124 56 F CA -0.325 57.714 58.000 0.066 0.000 1.353 56 F CB 0.653 39.764 39.000 0.185 0.000 0.992 56 F HN -0.028 nan 8.300 nan 0.000 0.524 57 Q N 0.426 120.302 119.800 0.127 0.000 2.468 57 Q HA -0.206 4.131 4.340 -0.005 0.000 0.289 57 Q C -0.536 175.529 176.000 0.108 0.000 1.299 57 Q CA 0.673 56.530 55.803 0.090 0.000 0.838 57 Q CB -2.291 26.478 28.738 0.052 0.000 1.195 57 Q HN 0.519 nan 8.270 nan 0.000 0.456 58 L N 0.779 122.096 121.223 0.157 0.000 2.589 58 L HA 0.218 4.556 4.340 -0.005 0.000 0.244 58 L C 1.809 178.806 176.870 0.212 0.000 1.159 58 L CA -0.412 54.529 54.840 0.169 0.000 1.074 58 L CB 0.132 42.284 42.059 0.155 0.000 1.391 58 L HN 0.200 nan 8.230 nan 0.000 0.423 59 L N 0.919 122.217 121.223 0.125 0.000 2.089 59 L HA -0.264 4.073 4.340 -0.005 0.000 0.213 59 L C 2.658 179.579 176.870 0.085 0.000 1.079 59 L CA 1.652 56.547 54.840 0.092 0.000 0.758 59 L CB -0.435 41.658 42.059 0.057 0.000 0.891 59 L HN 0.701 nan 8.230 nan 0.000 0.433 60 E N 1.163 121.419 120.200 0.094 0.000 2.219 60 E HA -0.122 4.226 4.350 -0.005 0.000 0.198 60 E C 1.121 177.728 176.600 0.012 0.000 0.998 60 E CA 0.834 57.269 56.400 0.059 0.000 0.818 60 E CB -0.563 29.179 29.700 0.071 0.000 0.741 60 E HN 0.472 nan 8.360 nan 0.000 0.477 61 G N 2.237 111.056 108.800 0.032 0.000 2.787 61 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.685 61 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.685 61 G C -2.692 171.825 174.900 -0.639 0.000 1.437 61 G CA -0.226 44.739 45.100 -0.224 0.000 0.872 61 G HN 0.237 nan 8.290 nan 0.000 0.566 62 P HA 0.321 nan 4.420 nan 0.000 0.280 62 P C -2.162 174.911 177.300 -0.377 0.000 1.244 62 P CA -1.037 61.442 63.100 -1.036 0.000 0.784 62 P CB 0.848 31.940 31.700 -1.014 0.000 0.913 63 P HA 0.077 nan 4.420 nan 0.000 0.274 63 P C 1.106 178.374 177.300 -0.053 0.000 1.231 63 P CA -0.157 62.894 63.100 -0.081 0.000 0.790 63 P CB 1.003 32.691 31.700 -0.020 0.000 0.951 64 E N 0.864 121.047 120.200 -0.028 0.000 2.147 64 E HA -0.270 4.078 4.350 -0.005 0.000 0.199 64 E C 1.215 177.835 176.600 0.034 0.000 1.005 64 E CA 2.105 58.505 56.400 -0.000 0.000 0.810 64 E CB -1.420 28.283 29.700 0.005 0.000 0.736 64 E HN 0.548 nan 8.360 nan 0.000 0.460 65 T N -1.204 113.374 114.554 0.040 0.000 2.996 65 T HA -0.075 4.272 4.350 -0.005 0.000 0.271 65 T C 1.665 176.436 174.700 0.119 0.000 1.126 65 T CA 0.972 63.114 62.100 0.070 0.000 1.103 65 T CB -0.109 68.798 68.868 0.065 0.000 0.870 65 T HN 0.078 nan 8.240 nan 0.000 0.528 66 M N 1.159 120.828 119.600 0.115 0.000 2.619 66 M HA 0.250 4.727 4.480 -0.005 0.000 0.251 66 M C 1.599 178.120 176.300 0.369 0.000 1.106 66 M CA 0.765 56.190 55.300 0.208 0.000 1.086 66 M CB -1.457 31.152 32.600 0.015 0.000 1.465 66 M HN 0.680 nan 8.290 nan 0.000 0.506 67 G N 1.201 110.139 108.800 0.230 0.000 2.725 67 G HA2 -0.264 3.694 3.960 -0.005 0.000 0.220 67 G HA3 -0.264 3.694 3.960 -0.005 0.000 0.220 67 G C -0.282 174.767 174.900 0.249 0.000 1.357 67 G CA -0.585 44.652 45.100 0.229 0.000 0.866 67 G HN 0.491 nan 8.290 nan 0.000 0.548 68 R N 1.073 121.694 120.500 0.202 0.000 2.483 68 R HA 0.325 4.662 4.340 -0.005 0.000 0.329 68 R C 1.966 178.454 176.300 0.314 0.000 0.961 68 R CA 1.232 57.440 56.100 0.180 0.000 1.041 68 R CB -0.272 30.096 30.300 0.113 0.000 0.930 68 R HN 1.112 nan 8.270 nan 0.000 0.413 69 G N 4.367 113.301 108.800 0.223 0.000 2.476 69 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.218 69 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.218 69 G C 1.109 176.184 174.900 0.292 0.000 1.164 69 G CA 0.281 45.516 45.100 0.224 0.000 0.768 69 G HN 0.557 nan 8.290 nan 0.000 0.560 70 R N 0.873 121.484 120.500 0.186 0.000 2.249 70 R HA -0.039 4.298 4.340 -0.005 0.000 0.230 70 R C 1.278 177.680 176.300 0.169 0.000 1.121 70 R CA 0.948 57.137 56.100 0.148 0.000 0.997 70 R CB -0.512 29.842 30.300 0.090 0.000 0.867 70 R HN 0.308 nan 8.270 nan 0.000 0.465 71 D N -1.089 119.427 120.400 0.194 0.000 2.349 71 D HA -0.031 4.607 4.640 -0.005 0.000 0.224 71 D C -0.254 176.066 176.300 0.034 0.000 1.029 71 D CA 0.335 54.388 54.000 0.088 0.000 0.879 71 D CB -0.054 40.744 40.800 -0.003 0.000 0.906 71 D HN 0.096 nan 8.370 nan 0.000 0.528 72 W N 0.904 122.250 121.300 0.076 0.000 2.433 72 W HA 0.384 5.041 4.660 -0.005 0.000 0.315 72 W C -0.125 176.440 176.519 0.078 0.000 1.087 72 W CA -0.727 56.664 57.345 0.076 0.000 1.205 72 W CB 0.648 30.144 29.460 0.059 0.000 1.288 72 W HN -0.313 nan 8.180 nan 0.000 0.504 73 N N 1.971 120.847 118.700 0.293 0.000 2.664 73 N HA 0.347 5.084 4.740 -0.005 0.000 0.257 73 N C -1.617 174.025 175.510 0.221 0.000 1.108 73 N CA -0.410 52.775 53.050 0.225 0.000 0.822 73 N CB 1.440 40.055 38.487 0.214 0.000 1.199 73 N HN 0.032 nan 8.380 nan 0.000 0.529 74 V N 1.437 121.464 119.914 0.189 0.000 2.318 74 V HA 0.240 4.357 4.120 -0.005 0.000 0.271 74 V C -0.152 176.005 176.094 0.104 0.000 1.030 74 V CA -0.792 61.593 62.300 0.143 0.000 0.844 74 V CB 0.676 32.538 31.823 0.066 0.000 1.015 74 V HN 0.504 nan 8.190 nan 0.000 0.460 75 D N 3.976 124.455 120.400 0.131 0.000 2.383 75 D HA 0.185 4.822 4.640 -0.005 0.000 0.252 75 D C 1.119 177.460 176.300 0.069 0.000 1.166 75 D CA 0.056 54.124 54.000 0.114 0.000 0.879 75 D CB 1.802 42.700 40.800 0.163 0.000 1.164 75 D HN 0.356 nan 8.370 nan 0.000 0.462 76 L N 2.073 123.335 121.223 0.065 0.000 2.217 76 L HA 0.037 4.374 4.340 -0.005 0.000 0.211 76 L C 0.975 177.870 176.870 0.042 0.000 1.107 76 L CA 0.875 55.758 54.840 0.071 0.000 0.783 76 L CB -0.016 42.100 42.059 0.094 0.000 0.919 76 L HN 0.333 nan 8.230 nan 0.000 0.442 77 I N 1.163 121.738 120.570 0.008 0.000 2.782 77 I HA 0.211 4.378 4.170 -0.005 0.000 0.279 77 I C -2.331 173.727 176.117 -0.098 0.000 1.247 77 I CA -1.483 59.782 61.300 -0.057 0.000 1.062 77 I CB 1.131 39.080 38.000 -0.084 0.000 1.421 77 I HN -0.139 nan 8.210 nan 0.000 0.558 78 P HA 0.295 nan 4.420 nan 0.000 0.276 78 P C -0.881 176.248 177.300 -0.286 0.000 1.230 78 P CA -0.178 62.879 63.100 -0.072 0.000 0.776 78 P CB 1.422 33.065 31.700 -0.096 0.000 0.888 79 K N 2.138 122.385 120.400 -0.255 0.000 2.527 79 K HA 0.496 4.813 4.320 -0.005 0.000 0.260 79 K C -0.703 175.871 176.600 -0.042 0.000 0.937 79 K CA -0.579 55.385 56.287 -0.538 0.000 0.826 79 K CB 2.102 33.910 32.500 -1.153 0.000 1.359 79 K HN 0.345 nan 8.250 nan 0.000 0.434 80 F N 1.780 121.692 119.950 -0.063 0.000 2.399 80 F HA 0.441 4.965 4.527 -0.006 0.000 0.328 80 F C -0.042 176.022 175.800 0.440 0.000 1.084 80 F CA -1.360 56.748 58.000 0.181 0.000 1.053 80 F CB 1.014 39.932 39.000 -0.137 0.000 1.209 80 F HN 0.044 nan 8.300 nan 0.000 0.502 81 L N 2.578 124.174 121.223 0.621 0.000 2.317 81 L HA 0.347 4.684 4.340 -0.005 0.000 0.281 81 L C -0.136 176.865 176.870 0.220 0.000 1.024 81 L CA -0.664 54.413 54.840 0.395 0.000 0.810 81 L CB 1.393 43.483 42.059 0.053 0.000 1.240 81 L HN 0.498 nan 8.230 nan 0.000 0.427 82 M N 3.170 122.857 119.600 0.146 0.000 2.251 82 M HA 0.301 4.779 4.480 -0.005 0.000 0.346 82 M C 1.127 177.327 176.300 -0.167 0.000 1.499 82 M CA 0.298 55.562 55.300 -0.060 0.000 1.128 82 M CB 0.644 33.203 32.600 -0.069 0.000 1.809 82 M HN 0.764 nan 8.290 nan 0.000 0.464 83 A N 4.855 127.510 122.820 -0.274 0.000 1.896 83 A HA -0.235 4.082 4.320 -0.005 0.000 0.220 83 A C 1.488 178.991 177.584 -0.136 0.000 1.206 83 A CA 2.430 54.283 52.037 -0.306 0.000 0.647 83 A CB -0.794 17.993 19.000 -0.356 0.000 0.828 83 A HN 0.904 nan 8.150 nan 0.000 0.455 84 N N -0.165 118.480 118.700 -0.093 0.000 2.314 84 N HA 0.276 5.013 4.740 -0.005 0.000 0.200 84 N C 0.648 176.107 175.510 -0.085 0.000 1.135 84 N CA 0.621 53.637 53.050 -0.057 0.000 0.835 84 N CB 0.103 38.563 38.487 -0.043 0.000 0.989 84 N HN 0.509 nan 8.380 nan 0.000 0.478 85 G N -0.269 108.468 108.800 -0.105 0.000 2.651 85 G HA2 0.013 3.970 3.960 -0.005 0.000 0.260 85 G HA3 0.013 3.970 3.960 -0.005 0.000 0.260 85 G C 0.605 175.438 174.900 -0.111 0.000 1.216 85 G CA -0.296 44.738 45.100 -0.109 0.000 0.913 85 G HN 0.196 nan 8.290 nan 0.000 0.535 86 Q N -0.913 118.793 119.800 -0.158 0.000 2.245 86 Q HA -0.002 4.335 4.340 -0.005 0.000 0.201 86 Q C 2.392 178.394 176.000 0.003 0.000 0.955 86 Q CA -0.005 55.697 55.803 -0.168 0.000 0.870 86 Q CB -0.118 28.333 28.738 -0.478 0.000 0.945 86 Q HN 0.407 nan 8.270 nan 0.000 0.461 87 L N 0.672 121.873 121.223 -0.037 0.000 2.017 87 L HA -0.153 4.184 4.340 -0.005 0.000 0.208 87 L C 2.151 178.985 176.870 -0.060 0.000 1.073 87 L CA 1.594 56.401 54.840 -0.054 0.000 0.745 87 L CB -0.806 41.206 42.059 -0.078 0.000 0.894 87 L HN 0.087 nan 8.230 nan 0.000 0.432 88 V N 0.314 120.175 119.914 -0.088 0.000 2.332 88 V HA -0.312 3.805 4.120 -0.005 0.000 0.248 88 V C 2.629 178.730 176.094 0.012 0.000 1.055 88 V CA 1.863 64.103 62.300 -0.101 0.000 1.038 88 V CB -0.559 31.154 31.823 -0.184 0.000 0.651 88 V HN 0.458 nan 8.190 nan 0.000 0.450 89 K N -0.636 119.804 120.400 0.067 0.000 2.097 89 K HA -0.129 4.188 4.320 -0.005 0.000 0.206 89 K C 2.145 178.871 176.600 0.209 0.000 1.049 89 K CA 1.532 57.931 56.287 0.186 0.000 0.933 89 K CB -0.241 32.448 32.500 0.315 0.000 0.717 89 K HN 0.408 nan 8.250 nan 0.000 0.442 90 M N 0.551 120.209 119.600 0.095 0.000 2.229 90 M HA -0.114 4.363 4.480 -0.005 0.000 0.264 90 M C 2.030 178.391 176.300 0.101 0.000 1.063 90 M CA 1.335 56.587 55.300 -0.079 0.000 1.114 90 M CB -0.218 32.169 32.600 -0.355 0.000 1.387 90 M HN 0.136 nan 8.290 nan 0.000 0.420 91 L N -0.150 121.139 121.223 0.110 0.000 2.093 91 L HA -0.182 4.155 4.340 -0.005 0.000 0.208 91 L C 2.320 179.274 176.870 0.141 0.000 1.085 91 L CA 0.962 55.894 54.840 0.153 0.000 0.755 91 L CB -0.552 41.583 42.059 0.128 0.000 0.904 91 L HN 0.333 nan 8.230 nan 0.000 0.435 92 L N -1.451 119.857 121.223 0.142 0.000 2.093 92 L HA -0.265 4.072 4.340 -0.005 0.000 0.208 92 L C 2.609 179.569 176.870 0.149 0.000 1.085 92 L CA 1.303 56.216 54.840 0.122 0.000 0.755 92 L CB -0.507 41.624 42.059 0.120 0.000 0.904 92 L HN 0.202 nan 8.230 nan 0.000 0.435 93 Y N 1.034 121.394 120.300 0.100 0.000 2.128 93 Y HA -0.339 4.206 4.550 -0.007 0.000 0.284 93 Y C 2.875 178.838 175.900 0.104 0.000 1.154 93 Y CA 2.276 60.446 58.100 0.117 0.000 1.149 93 Y CB -0.258 38.330 38.460 0.214 0.000 0.976 93 Y HN 0.296 nan 8.280 nan 0.000 0.505 94 T N -2.937 111.814 114.554 0.327 0.000 3.035 94 T HA -0.062 4.285 4.350 -0.005 0.000 0.268 94 T C 0.852 175.623 174.700 0.118 0.000 1.109 94 T CA 1.017 63.270 62.100 0.254 0.000 1.119 94 T CB -0.237 68.872 68.868 0.401 0.000 0.900 94 T HN 0.591 nan 8.240 nan 0.000 0.503 95 E N -0.936 119.295 120.200 0.051 0.000 3.628 95 E HA -0.181 4.166 4.350 -0.005 0.000 0.309 95 E C 0.929 177.454 176.600 -0.126 0.000 0.839 95 E CA 0.670 57.050 56.400 -0.035 0.000 1.123 95 E CB -2.140 27.543 29.700 -0.029 0.000 1.568 95 E HN 0.474 nan 8.360 nan 0.000 0.440 96 V N 1.366 121.202 119.914 -0.131 0.000 2.867 96 V HA -0.204 3.914 4.120 -0.005 0.000 0.260 96 V C 2.430 178.373 176.094 -0.252 0.000 1.099 96 V CA 2.668 64.810 62.300 -0.264 0.000 1.122 96 V CB -0.536 30.824 31.823 -0.772 0.000 0.708 96 V HN 0.579 nan 8.190 nan 0.000 0.490 97 T N -1.567 112.890 114.554 -0.163 0.000 2.946 97 T HA -0.271 4.076 4.350 -0.005 0.000 0.271 97 T C 1.850 176.422 174.700 -0.214 0.000 1.104 97 T CA 1.496 63.538 62.100 -0.096 0.000 1.114 97 T CB -0.632 68.255 68.868 0.031 0.000 0.867 97 T HN 0.586 nan 8.240 nan 0.000 0.513 98 R N 0.428 120.684 120.500 -0.408 0.000 2.189 98 R HA -0.033 4.304 4.340 -0.005 0.000 0.223 98 R C 0.744 176.681 176.300 -0.606 0.000 1.092 98 R CA 1.052 56.810 56.100 -0.570 0.000 0.989 98 R CB -0.247 29.557 30.300 -0.827 0.000 0.876 98 R HN 0.636 nan 8.270 nan 0.000 0.457 99 Y N -0.373 119.844 120.300 -0.139 0.000 2.636 99 Y HA 0.341 4.889 4.550 -0.004 0.000 0.260 99 Y C -0.402 175.385 175.900 -0.189 0.000 1.177 99 Y CA -0.747 57.262 58.100 -0.150 0.000 1.209 99 Y CB 0.664 39.023 38.460 -0.168 0.000 1.166 99 Y HN -0.119 nan 8.280 nan 0.000 0.531 100 L N 0.766 121.890 121.223 -0.164 0.000 2.381 100 L HA 0.486 4.823 4.340 -0.005 0.000 0.268 100 L C -0.899 175.757 176.870 -0.356 0.000 0.997 100 L CA -0.832 53.805 54.840 -0.339 0.000 0.818 100 L CB 2.167 43.854 42.059 -0.621 0.000 1.310 100 L HN -0.015 nan 8.230 nan 0.000 0.416 101 D N 3.058 123.245 120.400 -0.356 0.000 2.462 101 D HA 0.318 4.955 4.640 -0.005 0.000 0.249 101 D C -0.684 175.463 176.300 -0.257 0.000 1.117 101 D CA -0.103 53.766 54.000 -0.219 0.000 0.900 101 D CB 1.013 41.754 40.800 -0.098 0.000 1.039 101 D HN 0.133 nan 8.370 nan 0.000 0.516 102 F N 1.535 121.475 119.950 -0.017 0.000 2.443 102 F HA 0.190 4.719 4.527 0.003 0.000 0.353 102 F C 1.181 176.972 175.800 -0.015 0.000 1.101 102 F CA -0.130 57.861 58.000 -0.016 0.000 1.226 102 F CB 1.246 40.226 39.000 -0.034 0.000 1.140 102 F HN -0.109 nan 8.300 nan 0.000 0.557 103 K N 3.349 123.876 120.400 0.211 0.000 2.397 103 K HA 0.469 4.786 4.320 -0.005 0.000 0.253 103 K C -1.197 175.499 176.600 0.160 0.000 0.932 103 K CA -0.858 55.466 56.287 0.062 0.000 0.795 103 K CB 2.046 34.372 32.500 -0.290 0.000 1.159 103 K HN 0.504 nan 8.250 nan 0.000 0.424 104 V N 4.936 124.887 119.914 0.062 0.000 2.673 104 V HA 0.066 4.183 4.120 -0.005 0.000 0.303 104 V C -0.227 175.895 176.094 0.047 0.000 1.046 104 V CA -0.103 62.197 62.300 0.001 0.000 1.126 104 V CB 1.087 32.937 31.823 0.045 0.000 0.934 104 V HN 0.555 nan 8.190 nan 0.000 0.487 105 V N 6.701 126.567 119.914 -0.080 0.000 2.637 105 V HA 0.098 4.215 4.120 -0.005 0.000 0.296 105 V C 1.304 177.382 176.094 -0.027 0.000 1.046 105 V CA 0.662 62.870 62.300 -0.153 0.000 1.066 105 V CB 1.049 32.572 31.823 -0.499 0.000 0.968 105 V HN 1.109 nan 8.190 nan 0.000 0.483 106 E N 2.926 123.145 120.200 0.031 0.000 2.106 106 E HA 0.019 4.367 4.350 -0.005 0.000 0.192 106 E C 0.856 177.487 176.600 0.051 0.000 0.984 106 E CA 1.056 57.490 56.400 0.057 0.000 0.806 106 E CB 0.165 29.918 29.700 0.088 0.000 0.750 106 E HN 0.880 nan 8.360 nan 0.000 0.458 107 G N -0.938 107.907 108.800 0.074 0.000 2.659 107 G HA2 0.461 4.418 3.960 -0.005 0.000 0.296 107 G HA3 0.461 4.418 3.960 -0.005 0.000 0.296 107 G C -1.611 173.205 174.900 -0.141 0.000 1.369 107 G CA -0.479 44.579 45.100 -0.069 0.000 0.937 107 G HN 0.014 nan 8.290 nan 0.000 0.485 108 S N 0.048 115.459 115.700 -0.481 0.000 2.605 108 S HA 0.819 5.286 4.470 -0.005 0.000 0.308 108 S C -1.293 173.005 174.600 -0.503 0.000 1.113 108 S CA -0.648 57.458 58.200 -0.157 0.000 1.049 108 S CB 0.199 63.505 63.200 0.176 0.000 1.001 108 S HN 0.364 nan 8.310 nan 0.000 0.480 109 F N 2.371 122.447 119.950 0.210 0.000 2.611 109 F HA 0.784 5.311 4.527 -0.001 0.000 0.324 109 F C -0.003 175.897 175.800 0.167 0.000 1.061 109 F CA -0.978 57.115 58.000 0.155 0.000 0.954 109 F CB 1.774 40.842 39.000 0.112 0.000 1.301 109 F HN 0.346 nan 8.300 nan 0.000 0.482 110 V N 1.458 121.579 119.914 0.345 0.000 2.789 110 V HA 0.458 4.575 4.120 -0.005 0.000 0.311 110 V C -1.726 174.547 176.094 0.299 0.000 1.073 110 V CA -0.838 61.624 62.300 0.271 0.000 0.921 110 V CB 1.980 33.913 31.823 0.182 0.000 1.009 110 V HN 0.664 nan 8.190 nan 0.000 0.426 111 Y N 6.067 126.446 120.300 0.131 0.000 2.309 111 Y HA 0.631 5.177 4.550 -0.006 0.000 0.327 111 Y C 0.001 175.968 175.900 0.112 0.000 1.172 111 Y CA 0.176 58.341 58.100 0.108 0.000 1.280 111 Y CB 0.820 39.305 38.460 0.042 0.000 1.234 111 Y HN 0.708 nan 8.280 nan 0.000 0.512 112 K N 4.035 124.247 120.400 -0.314 0.000 2.575 112 K HA 0.406 4.723 4.320 -0.005 0.000 0.255 112 K C -0.145 176.270 176.600 -0.308 0.000 0.953 112 K CA -0.062 56.096 56.287 -0.214 0.000 0.840 112 K CB 0.980 33.419 32.500 -0.102 0.000 1.303 112 K HN 1.009 nan 8.250 nan 0.000 0.438 113 G N 2.655 111.293 108.800 -0.270 0.000 2.341 113 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.292 113 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.292 113 G C 0.823 175.566 174.900 -0.262 0.000 1.021 113 G CA 0.894 45.887 45.100 -0.179 0.000 0.905 113 G HN 1.774 nan 8.290 nan 0.000 0.508 114 G N -1.818 106.633 108.800 -0.581 0.000 2.179 114 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.260 114 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.260 114 G C 0.354 175.022 174.900 -0.387 0.000 0.977 114 G CA 1.366 46.238 45.100 -0.381 0.000 0.641 114 G HN 1.076 nan 8.290 nan 0.000 0.533 115 K N 0.051 120.171 120.400 -0.468 0.000 2.340 115 K HA 0.750 5.068 4.320 -0.005 0.000 0.244 115 K C 0.293 176.725 176.600 -0.280 0.000 0.973 115 K CA -0.861 55.235 56.287 -0.319 0.000 0.828 115 K CB 1.937 34.245 32.500 -0.321 0.000 1.226 115 K HN 0.425 nan 8.250 nan 0.000 0.437 116 I N -0.999 119.404 120.570 -0.278 0.000 2.412 116 I HA 0.506 4.673 4.170 -0.005 0.000 0.296 116 I C -1.260 174.716 176.117 -0.235 0.000 0.987 116 I CA -0.786 60.462 61.300 -0.087 0.000 1.180 116 I CB 0.745 38.708 38.000 -0.062 0.000 1.340 116 I HN 0.423 nan 8.210 nan 0.000 0.455 117 Y N 2.871 123.217 120.300 0.078 0.000 2.570 117 Y HA 0.450 4.997 4.550 -0.005 0.000 0.345 117 Y C 0.076 176.119 175.900 0.239 0.000 1.014 117 Y CA -1.115 57.044 58.100 0.099 0.000 1.063 117 Y CB 1.503 39.921 38.460 -0.071 0.000 1.272 117 Y HN 0.556 nan 8.280 nan 0.000 0.477 118 K N 1.234 121.856 120.400 0.369 0.000 2.448 118 K HA 0.288 4.605 4.320 -0.005 0.000 0.278 118 K C -0.952 175.642 176.600 -0.010 0.000 1.009 118 K CA -0.177 56.172 56.287 0.103 0.000 0.995 118 K CB 0.418 32.952 32.500 0.057 0.000 0.917 118 K HN 0.534 nan 8.250 nan 0.000 0.481 119 V N 7.793 127.672 119.914 -0.057 0.000 2.470 119 V HA 0.125 4.242 4.120 -0.005 0.000 0.276 119 V C -1.831 174.246 176.094 -0.029 0.000 1.040 119 V CA -1.227 61.032 62.300 -0.068 0.000 1.008 119 V CB 0.583 32.428 31.823 0.036 0.000 0.990 119 V HN 0.832 nan 8.190 nan 0.000 0.477 120 P HA 0.218 nan 4.420 nan 0.000 0.292 120 P C 0.144 177.590 177.300 0.243 0.000 1.326 120 P CA -0.130 63.033 63.100 0.106 0.000 0.787 120 P CB 1.807 33.568 31.700 0.101 0.000 0.903 121 S N 2.117 117.927 115.700 0.183 0.000 2.524 121 S HA 0.111 4.578 4.470 -0.005 0.000 0.222 121 S C 0.747 175.420 174.600 0.123 0.000 1.040 121 S CA 0.320 58.616 58.200 0.161 0.000 0.915 121 S CB 0.039 63.380 63.200 0.235 0.000 0.831 121 S HN 0.618 nan 8.310 nan 0.000 0.492 122 T N -0.821 113.805 114.554 0.119 0.000 2.950 122 T HA 0.517 4.865 4.350 -0.005 0.000 0.288 122 T C 0.583 175.333 174.700 0.083 0.000 1.035 122 T CA -0.600 61.544 62.100 0.073 0.000 1.028 122 T CB 1.412 70.317 68.868 0.061 0.000 1.109 122 T HN 0.113 nan 8.240 nan 0.000 0.514 123 E N 0.453 120.681 120.200 0.047 0.000 2.153 123 E HA -0.107 4.240 4.350 -0.005 0.000 0.194 123 E C 1.921 178.568 176.600 0.078 0.000 0.988 123 E CA 1.482 57.917 56.400 0.058 0.000 0.811 123 E CB -0.251 29.468 29.700 0.031 0.000 0.746 123 E HN 0.721 nan 8.360 nan 0.000 0.466 124 T N 0.909 115.501 114.554 0.063 0.000 2.777 124 T HA -0.137 4.210 4.350 -0.005 0.000 0.266 124 T C 1.609 176.352 174.700 0.072 0.000 1.040 124 T CA 1.167 63.303 62.100 0.059 0.000 1.141 124 T CB -0.149 68.745 68.868 0.045 0.000 0.868 124 T HN 0.208 nan 8.240 nan 0.000 0.444 125 E N 0.995 121.246 120.200 0.084 0.000 2.110 125 E HA -0.048 4.299 4.350 -0.005 0.000 0.193 125 E C 2.534 179.202 176.600 0.113 0.000 0.988 125 E CA 0.905 57.359 56.400 0.089 0.000 0.804 125 E CB -0.202 29.555 29.700 0.095 0.000 0.745 125 E HN 0.462 nan 8.360 nan 0.000 0.458 126 A N 1.334 124.258 122.820 0.174 0.000 1.858 126 A HA -0.168 4.150 4.320 -0.005 0.000 0.216 126 A C 2.173 179.854 177.584 0.161 0.000 1.190 126 A CA 1.115 53.304 52.037 0.252 0.000 0.617 126 A CB -0.746 18.489 19.000 0.391 0.000 0.827 126 A HN 0.156 nan 8.150 nan 0.000 0.443 127 L N -1.172 120.125 121.223 0.124 0.000 2.353 127 L HA -0.152 4.185 4.340 -0.005 0.000 0.220 127 L C 2.503 179.407 176.870 0.056 0.000 1.133 127 L CA 0.872 55.761 54.840 0.082 0.000 0.798 127 L CB -0.319 41.779 42.059 0.064 0.000 0.922 127 L HN 0.480 nan 8.230 nan 0.000 0.445 128 A N -1.611 121.244 122.820 0.058 0.000 2.390 128 A HA 0.098 4.415 4.320 -0.005 0.000 0.232 128 A C 1.146 178.756 177.584 0.042 0.000 1.233 128 A CA -0.076 51.988 52.037 0.045 0.000 0.907 128 A CB 0.139 19.167 19.000 0.046 0.000 0.967 128 A HN 0.204 nan 8.150 nan 0.000 0.512 129 S N 0.129 115.850 115.700 0.035 0.000 2.549 129 S HA 0.118 4.586 4.470 -0.005 0.000 0.279 129 S C 0.585 175.177 174.600 -0.012 0.000 1.321 129 S CA -0.189 58.012 58.200 0.002 0.000 1.054 129 S CB 0.095 63.254 63.200 -0.068 0.000 0.899 129 S HN 0.510 nan 8.310 nan 0.000 0.497 130 N N 3.388 122.104 118.700 0.027 0.000 2.336 130 N HA 0.236 4.973 4.740 -0.005 0.000 0.189 130 N C 1.071 176.461 175.510 -0.199 0.000 1.113 130 N CA -0.007 53.066 53.050 0.038 0.000 0.858 130 N CB 0.052 38.676 38.487 0.228 0.000 0.970 130 N HN 0.534 nan 8.380 nan 0.000 0.471 131 L N -0.227 120.749 121.223 -0.410 0.000 2.291 131 L HA 0.109 4.446 4.340 -0.005 0.000 0.214 131 L C 0.307 176.967 176.870 -0.350 0.000 1.120 131 L CA 0.858 55.285 54.840 -0.688 0.000 0.799 131 L CB 0.032 41.625 42.059 -0.777 0.000 0.925 131 L HN 0.207 nan 8.230 nan 0.000 0.446 132 M N -2.194 117.289 119.600 -0.195 0.000 2.658 132 M HA 0.440 4.918 4.480 -0.005 0.000 0.295 132 M C 0.178 176.457 176.300 -0.035 0.000 1.248 132 M CA -0.504 54.746 55.300 -0.084 0.000 0.843 132 M CB 1.708 34.288 32.600 -0.032 0.000 1.749 132 M HN -0.147 nan 8.290 nan 0.000 0.464 133 G N 0.242 109.045 108.800 0.005 0.000 2.599 133 G HA2 0.322 4.279 3.960 -0.005 0.000 0.264 133 G HA3 0.322 4.279 3.960 -0.005 0.000 0.264 133 G C 0.603 175.517 174.900 0.023 0.000 1.200 133 G CA -0.620 44.494 45.100 0.024 0.000 0.896 133 G HN 0.957 nan 8.290 nan 0.000 0.536 134 M N 0.210 119.788 119.600 -0.037 0.000 2.113 134 M HA -0.179 4.298 4.480 -0.005 0.000 0.255 134 M C 2.062 178.267 176.300 -0.158 0.000 1.073 134 M CA 2.029 57.237 55.300 -0.153 0.000 1.091 134 M CB -0.299 32.105 32.600 -0.327 0.000 1.309 134 M HN 0.519 nan 8.290 nan 0.000 0.407 135 F N 0.309 120.287 119.950 0.046 0.000 2.084 135 F HA -0.151 4.373 4.527 -0.006 0.000 0.296 135 F C 2.554 178.401 175.800 0.077 0.000 1.111 135 F CA 2.033 60.067 58.000 0.056 0.000 1.224 135 F CB -0.936 38.089 39.000 0.043 0.000 0.991 135 F HN 0.300 nan 8.300 nan 0.000 0.471 136 E N 1.146 121.500 120.200 0.257 0.000 2.077 136 E HA -0.276 4.071 4.350 -0.005 0.000 0.193 136 E C 2.163 178.890 176.600 0.211 0.000 0.989 136 E CA 1.689 58.206 56.400 0.195 0.000 0.800 136 E CB -0.181 29.594 29.700 0.126 0.000 0.746 136 E HN 0.478 nan 8.360 nan 0.000 0.452 137 K N 0.246 120.746 120.400 0.167 0.000 2.211 137 K HA -0.172 4.145 4.320 -0.005 0.000 0.204 137 K C 2.033 178.782 176.600 0.247 0.000 1.047 137 K CA 1.301 57.710 56.287 0.203 0.000 0.935 137 K CB -0.112 32.456 32.500 0.114 0.000 0.728 137 K HN 0.031 nan 8.250 nan 0.000 0.452 138 R N 0.435 121.050 120.500 0.192 0.000 2.119 138 R HA 0.091 4.428 4.340 -0.005 0.000 0.222 138 R C 2.393 178.827 176.300 0.223 0.000 1.088 138 R CA 0.899 57.107 56.100 0.180 0.000 0.984 138 R CB -0.026 30.357 30.300 0.139 0.000 0.884 138 R HN 0.251 nan 8.270 nan 0.000 0.447 139 R N -0.440 120.215 120.500 0.258 0.000 2.090 139 R HA -0.072 4.265 4.340 -0.005 0.000 0.228 139 R C 1.963 178.457 176.300 0.323 0.000 1.110 139 R CA 1.090 57.360 56.100 0.283 0.000 0.973 139 R CB -0.236 30.220 30.300 0.259 0.000 0.869 139 R HN 0.180 nan 8.270 nan 0.000 0.440 140 F N 1.972 122.033 119.950 0.184 0.000 2.234 140 F HA -0.138 4.387 4.527 -0.002 0.000 0.299 140 F C 2.641 178.577 175.800 0.227 0.000 1.087 140 F CA 1.081 59.203 58.000 0.204 0.000 1.340 140 F CB 0.052 39.164 39.000 0.187 0.000 1.031 140 F HN -0.176 nan 8.300 nan 0.000 0.500 141 R N 1.456 122.067 120.500 0.184 0.000 2.081 141 R HA -0.154 4.183 4.340 -0.005 0.000 0.235 141 R C 1.991 178.300 176.300 0.015 0.000 1.131 141 R CA 1.794 57.938 56.100 0.075 0.000 0.960 141 R CB -0.552 29.828 30.300 0.132 0.000 0.856 141 R HN 0.298 nan 8.270 nan 0.000 0.436 142 K N -0.614 119.852 120.400 0.110 0.000 2.148 142 K HA -0.143 4.174 4.320 -0.005 0.000 0.204 142 K C 2.048 178.673 176.600 0.043 0.000 1.050 142 K CA 1.396 57.780 56.287 0.161 0.000 0.942 142 K CB -0.306 32.378 32.500 0.305 0.000 0.724 142 K HN 0.174 nan 8.250 nan 0.000 0.446 143 F N 1.855 121.601 119.950 -0.339 0.000 2.102 143 F HA -0.193 4.337 4.527 0.004 0.000 0.298 143 F C 1.827 177.315 175.800 -0.520 0.000 1.105 143 F CA 1.214 58.692 58.000 -0.870 0.000 1.239 143 F CB -0.079 38.473 39.000 -0.746 0.000 0.991 143 F HN -0.117 nan 8.300 nan 0.000 0.474 144 L N -0.233 120.624 121.223 -0.609 0.000 2.083 144 L HA -0.224 4.113 4.340 -0.005 0.000 0.209 144 L C 2.348 179.012 176.870 -0.343 0.000 1.083 144 L CA 0.958 55.464 54.840 -0.557 0.000 0.752 144 L CB -0.821 41.009 42.059 -0.382 0.000 0.899 144 L HN 0.109 nan 8.230 nan 0.000 0.433 145 V N -0.108 119.692 119.914 -0.189 0.000 2.295 145 V HA -0.341 3.776 4.120 -0.005 0.000 0.246 145 V C 2.240 178.306 176.094 -0.047 0.000 1.049 145 V CA 2.191 64.450 62.300 -0.068 0.000 1.024 145 V CB -0.695 31.147 31.823 0.032 0.000 0.648 145 V HN 0.402 nan 8.190 nan 0.000 0.447 146 F N 0.688 120.535 119.950 -0.172 0.000 2.126 146 F HA -0.194 4.342 4.527 0.014 0.000 0.299 146 F C 2.216 177.937 175.800 -0.131 0.000 1.096 146 F CA 1.960 59.917 58.000 -0.072 0.000 1.255 146 F CB -0.343 38.659 39.000 0.003 0.000 0.997 146 F HN -0.045 nan 8.300 nan 0.000 0.479 147 V N 0.857 120.436 119.914 -0.559 0.000 2.295 147 V HA -0.307 3.810 4.120 -0.005 0.000 0.246 147 V C 2.814 178.693 176.094 -0.358 0.000 1.049 147 V CA 1.851 63.776 62.300 -0.624 0.000 1.024 147 V CB -1.522 29.896 31.823 -0.675 0.000 0.648 147 V HN 0.536 nan 8.190 nan 0.000 0.447 148 A N 0.371 123.034 122.820 -0.261 0.000 1.902 148 A HA -0.215 4.102 4.320 -0.005 0.000 0.217 148 A C 1.983 179.505 177.584 -0.104 0.000 1.181 148 A CA 1.992 53.940 52.037 -0.148 0.000 0.623 148 A CB -0.591 18.342 19.000 -0.112 0.000 0.818 148 A HN 0.613 nan 8.150 nan 0.000 0.443 149 N N -1.268 117.366 118.700 -0.110 0.000 2.494 149 N HA 0.011 4.748 4.740 -0.005 0.000 0.182 149 N C 0.127 175.583 175.510 -0.088 0.000 1.076 149 N CA 0.001 53.006 53.050 -0.074 0.000 0.908 149 N CB -0.223 38.244 38.487 -0.034 0.000 0.967 149 N HN 0.493 nan 8.380 nan 0.000 0.449 150 F N 2.470 122.221 119.950 -0.331 0.000 2.608 150 F HA 0.005 4.509 4.527 -0.039 0.000 0.380 150 F C 0.262 175.984 175.800 -0.129 0.000 1.083 150 F CA -0.033 57.773 58.000 -0.322 0.000 1.266 150 F CB 0.470 39.123 39.000 -0.579 0.000 1.076 150 F HN -0.153 nan 8.300 nan 0.000 0.574 151 D N 5.548 125.587 120.400 -0.601 0.000 2.542 151 D HA 0.139 4.776 4.640 -0.005 0.000 0.252 151 D C 0.559 176.651 176.300 -0.346 0.000 1.222 151 D CA -0.299 53.515 54.000 -0.310 0.000 0.895 151 D CB 1.122 41.812 40.800 -0.184 0.000 1.207 151 D HN 0.743 nan 8.370 nan 0.000 0.558 152 E N 1.766 121.900 120.200 -0.110 0.000 2.187 152 E HA -0.196 4.151 4.350 -0.005 0.000 0.199 152 E C 0.723 177.444 176.600 0.201 0.000 1.004 152 E CA 1.017 57.475 56.400 0.098 0.000 0.813 152 E CB 0.241 30.041 29.700 0.165 0.000 0.736 152 E HN 0.425 nan 8.360 nan 0.000 0.468 153 N N 0.567 119.305 118.700 0.063 0.000 2.280 153 N HA -0.036 4.701 4.740 -0.005 0.000 0.192 153 N C -0.309 175.138 175.510 -0.105 0.000 1.109 153 N CA 0.335 53.398 53.050 0.023 0.000 0.855 153 N CB 0.508 38.996 38.487 0.001 0.000 0.974 153 N HN 0.008 nan 8.380 nan 0.000 0.482 154 D N 0.764 121.035 120.400 -0.215 0.000 2.477 154 D HA 0.282 4.919 4.640 -0.005 0.000 0.239 154 D C -1.900 173.906 176.300 -0.822 0.000 1.102 154 D CA -2.272 51.509 54.000 -0.366 0.000 0.901 154 D CB 1.669 42.322 40.800 -0.244 0.000 1.026 154 D HN -0.118 nan 8.370 nan 0.000 0.515 155 P HA -0.146 nan 4.420 nan 0.000 0.220 155 P C 1.119 177.907 177.300 -0.853 0.000 1.144 155 P CA 0.879 62.977 63.100 -1.670 0.000 0.800 155 P CB 0.301 31.540 31.700 -0.768 0.000 0.772 156 K N -0.258 119.851 120.400 -0.485 0.000 2.283 156 K HA -0.093 4.224 4.320 -0.005 0.000 0.202 156 K C 1.545 178.063 176.600 -0.138 0.000 1.048 156 K CA 1.653 57.802 56.287 -0.230 0.000 0.948 156 K CB -0.224 32.178 32.500 -0.163 0.000 0.742 156 K HN 0.220 nan 8.250 nan 0.000 0.458 157 T N -2.235 112.200 114.554 -0.198 0.000 3.081 157 T HA 0.040 4.387 4.350 -0.005 0.000 0.250 157 T C 1.380 176.237 174.700 0.261 0.000 1.100 157 T CA -0.151 61.936 62.100 -0.021 0.000 1.038 157 T CB -0.134 68.643 68.868 -0.152 0.000 0.962 157 T HN -0.032 nan 8.240 nan 0.000 0.516 158 F N 2.026 121.990 119.950 0.024 0.000 2.293 158 F HA 0.257 4.775 4.527 -0.016 0.000 0.300 158 F C 1.462 177.513 175.800 0.418 0.000 1.086 158 F CA 0.033 58.186 58.000 0.254 0.000 1.375 158 F CB -1.266 37.823 39.000 0.147 0.000 1.045 158 F HN 0.343 nan 8.300 nan 0.000 0.516 159 E N -0.660 119.805 120.200 0.441 0.000 2.389 159 E HA -0.238 4.109 4.350 -0.005 0.000 0.243 159 E C 1.291 178.005 176.600 0.190 0.000 1.154 159 E CA 0.222 56.789 56.400 0.277 0.000 0.723 159 E CB -1.577 28.295 29.700 0.287 0.000 1.261 159 E HN 0.599 nan 8.360 nan 0.000 0.390 160 G N -1.321 107.606 108.800 0.213 0.000 2.179 160 G HA2 -0.358 3.599 3.960 -0.005 0.000 0.260 160 G HA3 -0.358 3.599 3.960 -0.005 0.000 0.260 160 G C 0.431 175.434 174.900 0.171 0.000 0.977 160 G CA 0.454 45.647 45.100 0.156 0.000 0.641 160 G HN 0.984 nan 8.290 nan 0.000 0.533 161 V N -1.645 118.412 119.914 0.240 0.000 2.644 161 V HA 0.736 4.853 4.120 -0.005 0.000 0.295 161 V C -0.017 176.181 176.094 0.173 0.000 1.053 161 V CA -0.716 61.692 62.300 0.180 0.000 0.987 161 V CB 2.077 34.015 31.823 0.191 0.000 1.006 161 V HN 0.143 nan 8.190 nan 0.000 0.472 162 D N 4.705 125.163 120.400 0.097 0.000 2.428 162 D HA 0.448 5.086 4.640 -0.005 0.000 0.221 162 D C -1.768 174.525 176.300 -0.011 0.000 1.123 162 D CA -2.257 51.780 54.000 0.062 0.000 0.869 162 D CB 1.858 42.700 40.800 0.069 0.000 1.032 162 D HN 0.366 nan 8.370 nan 0.000 0.506 163 P HA -0.143 nan 4.420 nan 0.000 0.218 163 P C 0.794 178.071 177.300 -0.038 0.000 1.146 163 P CA 1.259 64.294 63.100 -0.108 0.000 0.813 163 P CB 0.286 31.864 31.700 -0.204 0.000 0.778 164 Q N -2.259 117.534 119.800 -0.012 0.000 2.392 164 Q HA 0.101 4.438 4.340 -0.005 0.000 0.203 164 Q C 1.107 177.119 176.000 0.019 0.000 0.917 164 Q CA 0.484 56.295 55.803 0.014 0.000 0.939 164 Q CB 0.129 28.886 28.738 0.031 0.000 1.063 164 Q HN 0.368 nan 8.270 nan 0.000 0.516 165 N N -0.457 118.254 118.700 0.018 0.000 2.428 165 N HA 0.026 4.763 4.740 -0.005 0.000 0.249 165 N C -0.143 175.376 175.510 0.015 0.000 1.092 165 N CA 0.340 53.401 53.050 0.020 0.000 0.833 165 N CB 0.783 39.286 38.487 0.027 0.000 1.575 165 N HN -0.061 nan 8.380 nan 0.000 0.476 166 T N 2.602 117.166 114.554 0.017 0.000 2.817 166 T HA 0.118 4.465 4.350 -0.005 0.000 0.295 166 T C 0.849 175.550 174.700 0.002 0.000 0.958 166 T CA -0.012 62.096 62.100 0.014 0.000 1.157 166 T CB 0.523 69.407 68.868 0.027 0.000 0.898 166 T HN 0.204 nan 8.240 nan 0.000 0.536 167 S N 3.609 119.305 115.700 -0.006 0.000 2.593 167 S HA 0.171 4.638 4.470 -0.005 0.000 0.269 167 S C 1.446 176.026 174.600 -0.033 0.000 1.334 167 S CA -0.821 57.368 58.200 -0.019 0.000 1.015 167 S CB 0.508 63.691 63.200 -0.029 0.000 0.912 167 S HN 0.579 nan 8.310 nan 0.000 0.541 168 M N 1.165 120.737 119.600 -0.047 0.000 2.175 168 M HA 0.039 4.516 4.480 -0.005 0.000 0.264 168 M C 2.245 178.449 176.300 -0.160 0.000 1.063 168 M CA 1.453 56.676 55.300 -0.128 0.000 1.119 168 M CB -0.861 31.728 32.600 -0.018 0.000 1.377 168 M HN 0.890 nan 8.290 nan 0.000 0.415 169 R N -0.140 120.346 120.500 -0.023 0.000 2.103 169 R HA -0.202 4.135 4.340 -0.005 0.000 0.242 169 R C 1.538 177.880 176.300 0.070 0.000 1.142 169 R CA 2.105 58.263 56.100 0.095 0.000 0.960 169 R CB -0.509 29.798 30.300 0.010 0.000 0.858 169 R HN 0.388 nan 8.270 nan 0.000 0.439 170 D N -0.319 120.087 120.400 0.011 0.000 2.144 170 D HA -0.113 4.524 4.640 -0.005 0.000 0.199 170 D C 1.905 178.213 176.300 0.014 0.000 0.984 170 D CA 1.073 55.079 54.000 0.009 0.000 0.834 170 D CB 0.011 40.808 40.800 -0.004 0.000 0.955 170 D HN 0.113 nan 8.370 nan 0.000 0.465 171 V N 0.677 120.584 119.914 -0.012 0.000 2.427 171 V HA -0.251 3.867 4.120 -0.005 0.000 0.248 171 V C 2.077 178.247 176.094 0.126 0.000 1.051 171 V CA 1.270 63.588 62.300 0.030 0.000 1.048 171 V CB -0.643 31.176 31.823 -0.007 0.000 0.666 171 V HN 0.144 nan 8.190 nan 0.000 0.456 172 Y N 0.761 121.105 120.300 0.073 0.000 2.181 172 Y HA -0.140 4.409 4.550 -0.002 0.000 0.288 172 Y C 2.682 178.594 175.900 0.019 0.000 1.146 172 Y CA 1.203 59.293 58.100 -0.017 0.000 1.164 172 Y CB -0.621 37.791 38.460 -0.080 0.000 0.982 172 Y HN 0.141 nan 8.280 nan 0.000 0.515 173 R N 0.075 120.672 120.500 0.161 0.000 2.083 173 R HA -0.183 4.154 4.340 -0.005 0.000 0.237 173 R C 2.339 178.649 176.300 0.017 0.000 1.137 173 R CA 1.368 57.507 56.100 0.065 0.000 0.951 173 R CB -0.347 29.968 30.300 0.026 0.000 0.851 173 R HN 0.115 nan 8.270 nan 0.000 0.434 174 K N 0.702 121.087 120.400 -0.026 0.000 2.127 174 K HA -0.175 4.142 4.320 -0.005 0.000 0.208 174 K C 1.226 177.600 176.600 -0.375 0.000 1.047 174 K CA 1.647 57.800 56.287 -0.223 0.000 0.927 174 K CB -0.094 32.215 32.500 -0.319 0.000 0.716 174 K HN 0.154 nan 8.250 nan 0.000 0.450 175 F N 0.557 120.506 119.950 -0.002 0.000 2.664 175 F HA 0.103 4.628 4.527 -0.003 0.000 0.303 175 F C 0.007 175.826 175.800 0.031 0.000 1.092 175 F CA -0.148 57.872 58.000 0.033 0.000 1.305 175 F CB -0.035 39.018 39.000 0.089 0.000 1.054 175 F HN 0.088 nan 8.300 nan 0.000 0.565 176 D N 1.880 122.349 120.400 0.114 0.000 2.904 176 D HA -0.211 4.426 4.640 -0.005 0.000 0.231 176 D C -0.880 175.466 176.300 0.077 0.000 1.185 176 D CA 0.443 54.484 54.000 0.069 0.000 0.783 176 D CB -0.772 40.053 40.800 0.042 0.000 0.961 176 D HN 0.214 nan 8.370 nan 0.000 0.409 177 L N 1.004 122.258 121.223 0.053 0.000 2.329 177 L HA 0.718 5.055 4.340 -0.005 0.000 0.279 177 L C 1.646 178.455 176.870 -0.103 0.000 1.014 177 L CA -0.594 54.234 54.840 -0.020 0.000 0.814 177 L CB 1.903 43.916 42.059 -0.076 0.000 1.257 177 L HN 0.261 nan 8.230 nan 0.000 0.424 178 G N 0.643 109.380 108.800 -0.105 0.000 2.621 178 G HA2 0.146 4.103 3.960 -0.005 0.000 0.271 178 G HA3 0.146 4.103 3.960 -0.005 0.000 0.271 178 G C 0.367 175.152 174.900 -0.191 0.000 1.236 178 G CA -0.267 44.760 45.100 -0.121 0.000 0.958 178 G HN 0.769 nan 8.290 nan 0.000 0.512 179 Q N -0.848 118.861 119.800 -0.151 0.000 2.112 179 Q HA -0.139 4.198 4.340 -0.005 0.000 0.206 179 Q C 1.967 177.865 176.000 -0.170 0.000 0.987 179 Q CA 1.829 57.535 55.803 -0.161 0.000 0.858 179 Q CB -0.018 28.657 28.738 -0.105 0.000 0.905 179 Q HN 0.607 nan 8.270 nan 0.000 0.420 180 D N -0.331 119.992 120.400 -0.129 0.000 2.117 180 D HA -0.127 4.510 4.640 -0.005 0.000 0.197 180 D C 1.959 178.171 176.300 -0.146 0.000 0.987 180 D CA 1.126 55.072 54.000 -0.091 0.000 0.829 180 D CB 0.106 40.874 40.800 -0.053 0.000 0.961 180 D HN 0.107 nan 8.370 nan 0.000 0.460 181 V N 1.589 121.337 119.914 -0.276 0.000 2.358 181 V HA -0.187 3.930 4.120 -0.005 0.000 0.246 181 V C 2.530 178.092 176.094 -0.887 0.000 1.047 181 V CA 0.954 62.863 62.300 -0.652 0.000 1.035 181 V CB -0.272 31.296 31.823 -0.424 0.000 0.658 181 V HN 0.161 nan 8.190 nan 0.000 0.452 182 I N 0.234 120.426 120.570 -0.629 0.000 2.286 182 I HA -0.242 3.925 4.170 -0.005 0.000 0.248 182 I C 2.281 178.203 176.117 -0.325 0.000 1.115 182 I CA 1.785 62.669 61.300 -0.694 0.000 1.392 182 I CB -0.361 37.196 38.000 -0.739 0.000 1.065 182 I HN 0.362 nan 8.210 nan 0.000 0.418 183 D N 1.045 121.302 120.400 -0.238 0.000 2.084 183 D HA -0.232 4.405 4.640 -0.005 0.000 0.194 183 D C 2.021 178.350 176.300 0.047 0.000 0.990 183 D CA 1.670 55.632 54.000 -0.065 0.000 0.826 183 D CB -0.133 40.624 40.800 -0.072 0.000 0.971 183 D HN 0.443 nan 8.370 nan 0.000 0.453 184 F N -1.021 118.925 119.950 -0.007 0.000 2.367 184 F HA 0.123 4.645 4.527 -0.007 0.000 0.298 184 F C 2.074 177.921 175.800 0.077 0.000 1.094 184 F CA 0.753 58.771 58.000 0.030 0.000 1.409 184 F CB -0.852 38.119 39.000 -0.047 0.000 1.064 184 F HN -0.224 nan 8.300 nan 0.000 0.528 185 T N 0.760 115.079 114.554 -0.392 0.000 2.701 185 T HA -0.033 4.314 4.350 -0.005 0.000 0.263 185 T C 2.276 177.050 174.700 0.123 0.000 1.040 185 T CA 1.553 63.615 62.100 -0.064 0.000 1.147 185 T CB -1.067 67.770 68.868 -0.051 0.000 0.865 185 T HN 0.507 nan 8.240 nan 0.000 0.426 186 G N 0.677 109.583 108.800 0.177 0.000 2.418 186 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.217 186 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.217 186 G C 1.376 176.365 174.900 0.148 0.000 1.158 186 G CA 0.513 45.710 45.100 0.162 0.000 0.771 186 G HN 0.571 nan 8.290 nan 0.000 0.545 187 H N -0.247 118.931 119.070 0.180 0.000 2.497 187 H HA 0.276 4.830 4.556 -0.003 0.000 0.282 187 H C 2.541 177.997 175.328 0.215 0.000 1.003 187 H CA 0.726 56.898 56.048 0.207 0.000 1.307 187 H CB 0.493 30.363 29.762 0.179 0.000 1.437 187 H HN 0.451 nan 8.280 nan 0.000 0.544 188 A N 0.098 123.107 122.820 0.315 0.000 2.288 188 A HA 0.211 4.529 4.320 -0.005 0.000 0.216 188 A C 1.981 179.637 177.584 0.119 0.000 1.199 188 A CA -0.061 52.141 52.037 0.276 0.000 0.891 188 A CB 0.235 19.413 19.000 0.296 0.000 0.923 188 A HN 0.152 nan 8.150 nan 0.000 0.500 189 L N -1.833 119.409 121.223 0.031 0.000 2.519 189 L HA 0.237 4.575 4.340 -0.005 0.000 0.194 189 L C 2.641 179.455 176.870 -0.095 0.000 1.072 189 L CA 0.961 55.665 54.840 -0.227 0.000 0.845 189 L CB -0.108 41.880 42.059 -0.119 0.000 1.138 189 L HN 0.272 nan 8.230 nan 0.000 0.487 190 A N -0.434 122.352 122.820 -0.056 0.000 2.072 190 A HA 0.081 4.398 4.320 -0.005 0.000 0.216 190 A C 1.434 178.829 177.584 -0.315 0.000 1.156 190 A CA 0.287 52.214 52.037 -0.184 0.000 0.701 190 A CB -0.165 18.739 19.000 -0.160 0.000 0.816 190 A HN 0.406 nan 8.150 nan 0.000 0.458 191 L N -2.644 118.504 121.223 -0.124 0.000 4.089 191 L HA -0.262 4.075 4.340 -0.005 0.000 0.408 191 L C -0.441 176.382 176.870 -0.078 0.000 1.184 191 L CA -0.183 54.611 54.840 -0.076 0.000 0.947 191 L CB -2.600 39.295 42.059 -0.274 0.000 2.066 191 L HN 0.468 nan 8.230 nan 0.000 0.851 192 Y N -0.313 119.917 120.300 -0.117 0.000 2.357 192 Y HA 0.155 4.703 4.550 -0.002 0.000 0.340 192 Y C 1.853 177.674 175.900 -0.131 0.000 1.260 192 Y CA -0.037 57.985 58.100 -0.130 0.000 1.425 192 Y CB 0.380 38.707 38.460 -0.221 0.000 1.326 192 Y HN -0.005 nan 8.280 nan 0.000 0.580 193 R N -0.458 120.153 120.500 0.186 0.000 2.237 193 R HA 0.076 4.413 4.340 -0.005 0.000 0.195 193 R C 0.178 176.589 176.300 0.186 0.000 0.956 193 R CA 0.910 57.134 56.100 0.207 0.000 1.029 193 R CB 0.293 30.732 30.300 0.233 0.000 0.972 193 R HN 0.760 nan 8.270 nan 0.000 0.493 194 T N -2.888 111.750 114.554 0.140 0.000 2.831 194 T HA 0.260 4.607 4.350 -0.005 0.000 0.287 194 T C -0.349 174.449 174.700 0.163 0.000 1.070 194 T CA -0.946 61.263 62.100 0.181 0.000 1.010 194 T CB 2.017 70.966 68.868 0.136 0.000 1.264 194 T HN -0.241 nan 8.240 nan 0.000 0.532 195 D N 0.276 120.766 120.400 0.149 0.000 2.427 195 D HA 0.176 4.813 4.640 -0.005 0.000 0.224 195 D C 0.527 176.699 176.300 -0.213 0.000 1.157 195 D CA -0.091 53.913 54.000 0.006 0.000 0.828 195 D CB 0.154 40.954 40.800 0.000 0.000 0.974 195 D HN 0.466 nan 8.370 nan 0.000 0.498 196 D N 0.026 120.372 120.400 -0.090 0.000 2.263 196 D HA -0.180 4.457 4.640 -0.005 0.000 0.208 196 D C 1.931 178.116 176.300 -0.193 0.000 0.971 196 D CA 0.662 54.597 54.000 -0.108 0.000 0.867 196 D CB -0.230 40.558 40.800 -0.020 0.000 0.929 196 D HN 0.533 nan 8.370 nan 0.000 0.492 197 Y N 0.147 120.248 120.300 -0.331 0.000 2.421 197 Y HA -0.009 4.540 4.550 -0.001 0.000 0.292 197 Y C 2.029 177.805 175.900 -0.207 0.000 1.136 197 Y CA 0.458 58.313 58.100 -0.409 0.000 1.255 197 Y CB -0.824 37.002 38.460 -1.056 0.000 0.991 197 Y HN -0.108 nan 8.280 nan 0.000 0.552 198 L N 0.656 121.281 121.223 -0.997 0.000 2.079 198 L HA -0.203 4.134 4.340 -0.005 0.000 0.210 198 L C 0.825 177.546 176.870 -0.249 0.000 1.081 198 L CA 1.617 56.086 54.840 -0.618 0.000 0.752 198 L CB -0.377 41.380 42.059 -0.502 0.000 0.896 198 L HN 0.331 nan 8.230 nan 0.000 0.433 199 D N -0.549 119.734 120.400 -0.195 0.000 2.615 199 D HA 0.138 4.775 4.640 -0.005 0.000 0.236 199 D C 0.236 176.499 176.300 -0.061 0.000 1.233 199 D CA 0.179 54.120 54.000 -0.100 0.000 0.829 199 D CB 0.596 41.347 40.800 -0.081 0.000 1.024 199 D HN 0.243 nan 8.370 nan 0.000 0.490 200 Q N 0.209 119.977 119.800 -0.053 0.000 2.458 200 Q HA 0.420 4.757 4.340 -0.005 0.000 0.282 200 Q C -2.640 173.364 176.000 0.007 0.000 1.106 200 Q CA -2.134 53.664 55.803 -0.009 0.000 0.814 200 Q CB 1.648 30.393 28.738 0.011 0.000 1.425 200 Q HN -0.130 nan 8.270 nan 0.000 0.437 201 P HA -0.066 nan 4.420 nan 0.000 0.263 201 P C 0.864 178.175 177.300 0.018 0.000 1.175 201 P CA 0.262 63.370 63.100 0.014 0.000 0.761 201 P CB 0.392 32.103 31.700 0.019 0.000 0.794 202 C N 3.258 122.556 119.300 -0.003 0.000 2.432 202 C HA -0.063 4.395 4.460 -0.005 0.000 0.282 202 C C 2.309 177.256 174.990 -0.071 0.000 1.388 202 C CA -0.003 59.002 59.018 -0.021 0.000 1.777 202 C CB -2.087 25.632 27.740 -0.035 0.000 1.882 202 C HN 0.505 nan 8.230 nan 0.000 0.520 203 L N 2.410 123.585 121.223 -0.080 0.000 1.991 203 L HA -0.250 4.088 4.340 -0.005 0.000 0.221 203 L C 2.768 179.580 176.870 -0.096 0.000 1.079 203 L CA 2.808 57.578 54.840 -0.118 0.000 0.778 203 L CB -1.244 40.792 42.059 -0.039 0.000 0.893 203 L HN 0.581 nan 8.230 nan 0.000 0.437 204 E N -1.666 118.527 120.200 -0.012 0.000 2.097 204 E HA -0.254 4.094 4.350 -0.005 0.000 0.196 204 E C 1.877 178.484 176.600 0.011 0.000 1.000 204 E CA 2.089 58.499 56.400 0.017 0.000 0.804 204 E CB -0.221 29.535 29.700 0.093 0.000 0.740 204 E HN 0.648 nan 8.360 nan 0.000 0.454 205 T N 0.994 115.590 114.554 0.070 0.000 2.777 205 T HA -0.106 4.241 4.350 -0.005 0.000 0.266 205 T C 1.897 176.556 174.700 -0.067 0.000 1.040 205 T CA 1.385 63.530 62.100 0.075 0.000 1.141 205 T CB -0.212 68.735 68.868 0.132 0.000 0.868 205 T HN 0.196 nan 8.240 nan 0.000 0.444 206 I N 1.574 122.042 120.570 -0.169 0.000 2.208 206 I HA -0.223 3.944 4.170 -0.005 0.000 0.245 206 I C 2.329 178.279 176.117 -0.279 0.000 1.097 206 I CA 1.409 62.513 61.300 -0.326 0.000 1.363 206 I CB -0.494 37.084 38.000 -0.705 0.000 1.051 206 I HN 0.349 nan 8.210 nan 0.000 0.413 207 N N 0.268 118.837 118.700 -0.218 0.000 2.244 207 N HA -0.147 4.590 4.740 -0.005 0.000 0.183 207 N C 1.952 177.391 175.510 -0.118 0.000 1.016 207 N CA 0.704 53.670 53.050 -0.140 0.000 0.866 207 N CB -0.001 38.432 38.487 -0.090 0.000 0.980 207 N HN 0.299 nan 8.380 nan 0.000 0.430 208 R N 0.524 120.947 120.500 -0.128 0.000 2.075 208 R HA 0.008 4.345 4.340 -0.005 0.000 0.232 208 R C 1.964 178.211 176.300 -0.087 0.000 1.126 208 R CA 0.806 56.823 56.100 -0.138 0.000 0.963 208 R CB -0.070 30.088 30.300 -0.236 0.000 0.858 208 R HN 0.187 nan 8.270 nan 0.000 0.435 209 I N 1.429 121.946 120.570 -0.089 0.000 2.226 209 I HA -0.244 3.923 4.170 -0.005 0.000 0.245 209 I C 1.938 178.031 176.117 -0.041 0.000 1.100 209 I CA 1.527 62.792 61.300 -0.058 0.000 1.374 209 I CB -0.897 37.051 38.000 -0.087 0.000 1.057 209 I HN 0.154 nan 8.210 nan 0.000 0.413 210 K N 0.400 120.746 120.400 -0.090 0.000 2.032 210 K HA -0.209 4.109 4.320 -0.005 0.000 0.209 210 K C 2.105 178.686 176.600 -0.032 0.000 1.048 210 K CA 1.192 57.436 56.287 -0.072 0.000 0.927 210 K CB -0.435 32.013 32.500 -0.086 0.000 0.712 210 K HN 0.125 nan 8.250 nan 0.000 0.441 211 L N 0.583 121.781 121.223 -0.041 0.000 2.042 211 L HA -0.233 4.104 4.340 -0.005 0.000 0.210 211 L C 2.142 178.990 176.870 -0.036 0.000 1.076 211 L CA 1.688 56.497 54.840 -0.051 0.000 0.749 211 L CB -0.706 41.307 42.059 -0.078 0.000 0.893 211 L HN 0.189 nan 8.230 nan 0.000 0.432 212 Y N -0.353 119.868 120.300 -0.131 0.000 2.114 212 Y HA -0.270 4.272 4.550 -0.012 0.000 0.284 212 Y C 2.633 178.465 175.900 -0.113 0.000 1.143 212 Y CA 2.098 60.109 58.100 -0.147 0.000 1.135 212 Y CB -0.258 38.132 38.460 -0.117 0.000 0.980 212 Y HN 0.271 nan 8.280 nan 0.000 0.499 213 S N 0.236 116.071 115.700 0.226 0.000 2.359 213 S HA -0.246 4.221 4.470 -0.005 0.000 0.224 213 S C 1.730 176.341 174.600 0.019 0.000 1.035 213 S CA 1.748 60.027 58.200 0.132 0.000 1.018 213 S CB -0.409 62.826 63.200 0.059 0.000 0.876 213 S HN 0.534 nan 8.310 nan 0.000 0.448 214 E N 0.920 121.114 120.200 -0.012 0.000 2.110 214 E HA -0.086 4.261 4.350 -0.005 0.000 0.193 214 E C 2.301 178.877 176.600 -0.039 0.000 0.988 214 E CA 1.263 57.645 56.400 -0.030 0.000 0.804 214 E CB -0.095 29.584 29.700 -0.034 0.000 0.745 214 E HN 0.328 nan 8.360 nan 0.000 0.458 215 S N 0.693 116.346 115.700 -0.077 0.000 2.355 215 S HA -0.136 4.331 4.470 -0.005 0.000 0.222 215 S C 1.866 176.437 174.600 -0.049 0.000 1.031 215 S CA 0.697 58.852 58.200 -0.075 0.000 0.993 215 S CB -0.222 62.838 63.200 -0.234 0.000 0.859 215 S HN 0.160 nan 8.310 nan 0.000 0.453 216 L N 2.224 123.357 121.223 -0.151 0.000 2.012 216 L HA -0.040 4.297 4.340 -0.005 0.000 0.210 216 L C 2.352 179.209 176.870 -0.021 0.000 1.073 216 L CA 2.074 56.851 54.840 -0.106 0.000 0.748 216 L CB -1.127 40.883 42.059 -0.082 0.000 0.891 216 L HN 0.248 nan 8.230 nan 0.000 0.431 217 A N -0.559 122.249 122.820 -0.020 0.000 1.978 217 A HA -0.267 4.050 4.320 -0.005 0.000 0.220 217 A C 2.520 180.072 177.584 -0.054 0.000 1.170 217 A CA 1.919 53.941 52.037 -0.025 0.000 0.636 217 A CB -0.651 18.334 19.000 -0.025 0.000 0.810 217 A HN 0.542 nan 8.150 nan 0.000 0.448 218 R N -2.559 117.903 120.500 -0.063 0.000 2.119 218 R HA -0.026 4.311 4.340 -0.005 0.000 0.222 218 R C 1.046 177.130 176.300 -0.361 0.000 1.088 218 R CA 1.317 57.304 56.100 -0.188 0.000 0.984 218 R CB -0.190 30.007 30.300 -0.172 0.000 0.884 218 R HN 0.583 nan 8.270 nan 0.000 0.447 219 Y N -1.550 118.702 120.300 -0.079 0.000 2.445 219 Y HA 0.321 4.863 4.550 -0.013 0.000 0.247 219 Y C 1.552 177.417 175.900 -0.058 0.000 1.129 219 Y CA 0.330 58.389 58.100 -0.069 0.000 1.251 219 Y CB 1.384 39.792 38.460 -0.087 0.000 1.176 219 Y HN 0.290 nan 8.280 nan 0.000 0.522 220 G N 0.784 109.609 108.800 0.042 0.000 4.754 220 G HA2 -0.450 3.508 3.960 -0.005 0.000 0.222 220 G HA3 -0.450 3.508 3.960 -0.005 0.000 0.222 220 G C 1.515 176.427 174.900 0.021 0.000 1.377 220 G CA 1.053 46.165 45.100 0.019 0.000 0.942 220 G HN 0.345 nan 8.290 nan 0.000 0.671 221 K N 1.201 121.620 120.400 0.032 0.000 2.025 221 K HA 0.242 4.559 4.320 -0.005 0.000 0.207 221 K C 1.483 178.073 176.600 -0.016 0.000 1.049 221 K CA 1.599 57.895 56.287 0.015 0.000 0.933 221 K CB -0.144 32.372 32.500 0.027 0.000 0.714 221 K HN 0.960 nan 8.250 nan 0.000 0.438 222 S N -1.941 113.735 115.700 -0.039 0.000 2.661 222 S HA 0.234 4.701 4.470 -0.005 0.000 0.268 222 S C -2.659 171.797 174.600 -0.239 0.000 1.162 222 S CA -1.111 57.016 58.200 -0.121 0.000 0.817 222 S CB 1.905 65.072 63.200 -0.055 0.000 1.141 222 S HN -0.163 nan 8.310 nan 0.000 0.477 223 P HA 0.227 nan 4.420 nan 0.000 0.261 223 P C -0.485 176.441 177.300 -0.623 0.000 1.268 223 P CA 0.233 62.936 63.100 -0.661 0.000 0.833 223 P CB -0.203 30.797 31.700 -1.167 0.000 1.231 224 Y N 0.337 120.455 120.300 -0.303 0.000 2.320 224 Y HA 0.432 4.983 4.550 0.002 0.000 0.324 224 Y C 1.046 176.724 175.900 -0.369 0.000 1.190 224 Y CA -0.821 57.108 58.100 -0.285 0.000 1.215 224 Y CB 1.047 39.359 38.460 -0.248 0.000 1.221 224 Y HN -0.281 nan 8.280 nan 0.000 0.486 225 L N 2.720 123.875 121.223 -0.113 0.000 2.341 225 L HA 0.545 4.882 4.340 -0.005 0.000 0.267 225 L C -1.477 175.475 176.870 0.137 0.000 1.009 225 L CA -1.217 53.552 54.840 -0.119 0.000 0.819 225 L CB 2.277 44.127 42.059 -0.348 0.000 1.323 225 L HN 0.590 nan 8.230 nan 0.000 0.425 226 Y N 2.865 123.246 120.300 0.134 0.000 2.482 226 Y HA 0.451 4.997 4.550 -0.007 0.000 0.334 226 Y C -2.724 173.399 175.900 0.372 0.000 1.091 226 Y CA -1.784 56.454 58.100 0.231 0.000 1.027 226 Y CB 2.680 41.084 38.460 -0.093 0.000 1.306 226 Y HN 0.255 nan 8.280 nan 0.000 0.446 227 P HA 0.201 nan 4.420 nan 0.000 0.278 227 P C -0.552 176.658 177.300 -0.151 0.000 1.238 227 P CA -0.076 62.895 63.100 -0.215 0.000 0.794 227 P CB 1.604 33.063 31.700 -0.401 0.000 0.955 228 L N 3.525 124.653 121.223 -0.158 0.000 2.485 228 L HA -0.044 4.293 4.340 -0.005 0.000 0.275 228 L C 0.792 177.477 176.870 -0.309 0.000 1.207 228 L CA 0.257 54.890 54.840 -0.344 0.000 0.855 228 L CB -0.785 40.905 42.059 -0.615 0.000 1.114 228 L HN 0.530 nan 8.230 nan 0.000 0.485 229 Y N 0.283 120.608 120.300 0.042 0.000 4.936 229 Y HA -0.184 4.364 4.550 -0.005 0.000 0.260 229 Y C 0.970 176.881 175.900 0.018 0.000 0.928 229 Y CA 1.042 59.159 58.100 0.028 0.000 1.869 229 Y CB -2.257 36.197 38.460 -0.011 0.000 1.344 229 Y HN 0.968 nan 8.280 nan 0.000 0.521 230 G N -0.424 108.390 108.800 0.022 0.000 2.757 230 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.638 230 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.638 230 G C 0.390 175.176 174.900 -0.190 0.000 1.344 230 G CA -0.455 44.581 45.100 -0.106 0.000 0.855 230 G HN 0.450 nan 8.290 nan 0.000 0.537 231 L N 1.256 122.399 121.223 -0.133 0.000 2.549 231 L HA 0.133 4.470 4.340 -0.005 0.000 0.229 231 L C 2.900 179.791 176.870 0.036 0.000 1.158 231 L CA 1.209 56.033 54.840 -0.027 0.000 0.842 231 L CB -0.476 41.647 42.059 0.107 0.000 0.952 231 L HN 0.838 nan 8.230 nan 0.000 0.452 232 G N -0.638 108.197 108.800 0.058 0.000 2.559 232 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.216 232 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.216 232 G C 1.419 176.343 174.900 0.040 0.000 1.126 232 G CA 0.129 45.279 45.100 0.085 0.000 0.778 232 G HN 0.273 nan 8.290 nan 0.000 0.543 233 E N -0.033 120.170 120.200 0.005 0.000 2.274 233 E HA -0.009 4.338 4.350 -0.005 0.000 0.194 233 E C 2.380 178.935 176.600 -0.075 0.000 0.996 233 E CA 0.242 56.619 56.400 -0.038 0.000 0.840 233 E CB -0.014 29.658 29.700 -0.047 0.000 0.772 233 E HN 0.342 nan 8.360 nan 0.000 0.491 234 L N 0.546 121.750 121.223 -0.031 0.000 2.023 234 L HA -0.081 4.256 4.340 -0.005 0.000 0.205 234 L C -0.690 176.225 176.870 0.075 0.000 1.073 234 L CA 1.721 56.573 54.840 0.020 0.000 0.745 234 L CB -1.669 40.476 42.059 0.144 0.000 0.900 234 L HN 0.059 nan 8.230 nan 0.000 0.435 235 P HA -0.194 nan 4.420 nan 0.000 0.216 235 P C 1.569 178.560 177.300 -0.515 0.000 1.150 235 P CA 1.309 64.309 63.100 -0.167 0.000 0.837 235 P CB -0.002 31.582 31.700 -0.193 0.000 0.786 236 Q N -1.096 118.469 119.800 -0.390 0.000 2.079 236 Q HA -0.083 4.254 4.340 -0.005 0.000 0.200 236 Q C 2.407 178.185 176.000 -0.370 0.000 0.974 236 Q CA 1.626 57.207 55.803 -0.369 0.000 0.840 236 Q CB -1.015 27.621 28.738 -0.171 0.000 0.898 236 Q HN 0.267 nan 8.270 nan 0.000 0.430 237 G N 0.224 108.846 108.800 -0.297 0.000 2.421 237 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.216 237 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.216 237 G C 1.009 175.711 174.900 -0.331 0.000 1.171 237 G CA 0.585 45.494 45.100 -0.317 0.000 0.775 237 G HN 0.213 nan 8.290 nan 0.000 0.543 238 F N 1.787 121.613 119.950 -0.207 0.000 2.234 238 F HA 0.112 4.635 4.527 -0.007 0.000 0.299 238 F C 2.984 178.471 175.800 -0.520 0.000 1.087 238 F CA 0.678 58.562 58.000 -0.193 0.000 1.340 238 F CB -0.376 38.592 39.000 -0.054 0.000 1.031 238 F HN 0.245 nan 8.300 nan 0.000 0.500 239 A N -0.012 122.362 122.820 -0.744 0.000 1.902 239 A HA -0.211 4.106 4.320 -0.005 0.000 0.217 239 A C 2.339 179.662 177.584 -0.435 0.000 1.181 239 A CA 1.748 53.156 52.037 -1.050 0.000 0.623 239 A CB -0.751 17.754 19.000 -0.824 0.000 0.818 239 A HN 0.323 nan 8.150 nan 0.000 0.443 240 R N -0.919 119.354 120.500 -0.378 0.000 2.075 240 R HA -0.096 4.242 4.340 -0.005 0.000 0.232 240 R C 2.032 178.237 176.300 -0.158 0.000 1.126 240 R CA 1.560 57.461 56.100 -0.332 0.000 0.963 240 R CB -0.365 29.542 30.300 -0.654 0.000 0.858 240 R HN 0.437 nan 8.270 nan 0.000 0.435 241 L N 0.341 121.534 121.223 -0.050 0.000 2.093 241 L HA -0.079 4.258 4.340 -0.005 0.000 0.208 241 L C 2.193 179.233 176.870 0.284 0.000 1.085 241 L CA 1.717 56.683 54.840 0.210 0.000 0.755 241 L CB -0.544 41.686 42.059 0.285 0.000 0.904 241 L HN 0.082 nan 8.230 nan 0.000 0.435 242 S N -0.771 115.046 115.700 0.195 0.000 2.359 242 S HA -0.195 4.272 4.470 -0.005 0.000 0.224 242 S C 2.124 176.871 174.600 0.244 0.000 1.035 242 S CA 1.220 59.587 58.200 0.279 0.000 1.018 242 S CB -0.448 62.944 63.200 0.320 0.000 0.876 242 S HN 0.683 nan 8.310 nan 0.000 0.448 243 A N 1.967 124.867 122.820 0.134 0.000 1.908 243 A HA -0.085 4.233 4.320 -0.005 0.000 0.218 243 A C 1.993 179.638 177.584 0.101 0.000 1.181 243 A CA 1.446 53.547 52.037 0.106 0.000 0.627 243 A CB -0.749 18.275 19.000 0.040 0.000 0.818 243 A HN 0.511 nan 8.150 nan 0.000 0.445 244 I N -1.399 119.221 120.570 0.084 0.000 2.145 244 I HA -0.271 3.896 4.170 -0.005 0.000 0.244 244 I C 1.919 177.995 176.117 -0.069 0.000 1.075 244 I CA 1.699 62.990 61.300 -0.015 0.000 1.332 244 I CB -1.568 36.397 38.000 -0.058 0.000 1.033 244 I HN 0.447 nan 8.210 nan 0.000 0.410 245 Y N 1.015 121.369 120.300 0.089 0.000 2.462 245 Y HA 0.372 4.919 4.550 -0.005 0.000 0.293 245 Y C 1.355 177.314 175.900 0.098 0.000 1.195 245 Y CA 0.290 58.446 58.100 0.092 0.000 1.276 245 Y CB -0.561 37.965 38.460 0.111 0.000 1.082 245 Y HN 0.341 nan 8.280 nan 0.000 0.514 246 G N -0.045 108.873 108.800 0.197 0.000 3.137 246 G HA2 0.276 4.233 3.960 -0.005 0.000 0.686 246 G HA3 0.276 4.233 3.960 -0.005 0.000 0.686 246 G C -0.010 175.020 174.900 0.216 0.000 0.988 246 G CA -0.231 44.970 45.100 0.169 0.000 0.789 246 G HN 1.066 nan 8.290 nan 0.000 0.544 247 G N 0.784 109.709 108.800 0.208 0.000 2.730 247 G HA2 0.449 4.406 3.960 -0.005 0.000 0.644 247 G HA3 0.449 4.406 3.960 -0.005 0.000 0.644 247 G C -0.166 174.889 174.900 0.259 0.000 1.168 247 G CA 0.264 45.511 45.100 0.244 0.000 1.240 247 G HN 1.638 nan 8.290 nan 0.000 0.551 248 T N 2.767 117.461 114.554 0.233 0.000 2.889 248 T HA 0.483 4.830 4.350 -0.005 0.000 0.291 248 T C 0.298 175.190 174.700 0.321 0.000 0.995 248 T CA -0.120 62.127 62.100 0.246 0.000 1.092 248 T CB 0.766 69.743 68.868 0.182 0.000 0.954 248 T HN 0.308 nan 8.240 nan 0.000 0.506 249 Y N 2.551 122.900 120.300 0.082 0.000 2.620 249 Y HA 0.137 4.684 4.550 -0.006 0.000 0.330 249 Y C 0.798 176.726 175.900 0.046 0.000 1.186 249 Y CA -0.473 57.654 58.100 0.045 0.000 1.467 249 Y CB 0.009 38.509 38.460 0.067 0.000 1.262 249 Y HN 0.400 nan 8.280 nan 0.000 0.550 250 M N 6.027 125.676 119.600 0.082 0.000 2.072 250 M HA 0.346 4.823 4.480 -0.005 0.000 0.331 250 M C -0.865 175.400 176.300 -0.058 0.000 1.004 250 M CA -0.213 55.079 55.300 -0.013 0.000 0.952 250 M CB 0.784 33.309 32.600 -0.125 0.000 1.511 250 M HN 0.416 nan 8.290 nan 0.000 0.422 251 L N 2.114 123.301 121.223 -0.060 0.000 2.431 251 L HA 0.400 4.738 4.340 -0.005 0.000 0.260 251 L C 1.020 177.825 176.870 -0.107 0.000 1.098 251 L CA -0.583 54.194 54.840 -0.106 0.000 0.800 251 L CB 0.624 42.578 42.059 -0.174 0.000 1.210 251 L HN 0.793 nan 8.230 nan 0.000 0.465 252 N N 0.854 119.487 118.700 -0.112 0.000 2.721 252 N HA -0.226 4.511 4.740 -0.005 0.000 0.249 252 N C -0.589 174.873 175.510 -0.081 0.000 1.072 252 N CA 0.888 53.886 53.050 -0.086 0.000 0.710 252 N CB -0.645 37.806 38.487 -0.060 0.000 0.993 252 N HN 0.533 nan 8.380 nan 0.000 0.547 253 K N 0.665 121.012 120.400 -0.088 0.000 2.483 253 K HA 0.387 4.704 4.320 -0.005 0.000 0.256 253 K C -2.647 173.926 176.600 -0.045 0.000 0.961 253 K CA -2.069 54.161 56.287 -0.094 0.000 0.873 253 K CB 1.396 33.805 32.500 -0.152 0.000 1.107 253 K HN 0.003 nan 8.250 nan 0.000 0.432 254 P HA 0.013 nan 4.420 nan 0.000 0.271 254 P C -0.529 176.777 177.300 0.010 0.000 1.220 254 P CA -0.349 62.747 63.100 -0.006 0.000 0.768 254 P CB 1.181 32.870 31.700 -0.019 0.000 0.848 255 V N 4.657 124.605 119.914 0.057 0.000 2.304 255 V HA 0.058 4.175 4.120 -0.005 0.000 0.262 255 V C 1.214 177.330 176.094 0.036 0.000 1.061 255 V CA 0.118 62.455 62.300 0.061 0.000 0.872 255 V CB 0.430 32.349 31.823 0.161 0.000 1.077 255 V HN 0.525 nan 8.190 nan 0.000 0.480 256 D N 2.736 123.143 120.400 0.011 0.000 2.277 256 D HA 0.025 4.662 4.640 -0.005 0.000 0.208 256 D C 0.455 176.757 176.300 0.002 0.000 0.962 256 D CA 1.075 55.076 54.000 0.001 0.000 0.865 256 D CB 0.594 41.391 40.800 -0.004 0.000 0.939 256 D HN 0.696 nan 8.370 nan 0.000 0.510 257 D N -1.158 119.245 120.400 0.006 0.000 2.722 257 D HA 0.172 4.809 4.640 -0.005 0.000 0.231 257 D C -1.638 174.661 176.300 -0.001 0.000 1.218 257 D CA -0.503 53.498 54.000 0.002 0.000 0.753 257 D CB 1.233 42.031 40.800 -0.003 0.000 1.471 257 D HN -0.232 nan 8.370 nan 0.000 0.455 258 I N 3.368 123.935 120.570 -0.005 0.000 2.347 258 I HA 0.322 4.490 4.170 -0.005 0.000 0.283 258 I C -0.178 175.927 176.117 -0.019 0.000 1.058 258 I CA -0.853 60.438 61.300 -0.016 0.000 1.202 258 I CB 0.777 38.766 38.000 -0.019 0.000 1.386 258 I HN 0.341 nan 8.210 nan 0.000 0.475 259 I N 7.331 127.891 120.570 -0.015 0.000 2.581 259 I HA 0.026 4.193 4.170 -0.005 0.000 0.285 259 I C 0.335 176.440 176.117 -0.019 0.000 1.129 259 I CA 0.874 62.166 61.300 -0.013 0.000 1.397 259 I CB -0.095 37.902 38.000 -0.006 0.000 1.399 259 I HN 0.384 nan 8.210 nan 0.000 0.537 260 M N 6.427 126.014 119.600 -0.021 0.000 2.268 260 M HA 0.410 4.887 4.480 -0.005 0.000 0.344 260 M C -0.266 176.022 176.300 -0.020 0.000 1.106 260 M CA -0.337 54.947 55.300 -0.026 0.000 1.010 260 M CB 1.267 33.848 32.600 -0.032 0.000 1.649 260 M HN 0.470 nan 8.290 nan 0.000 0.443 261 E N 2.048 122.236 120.200 -0.020 0.000 2.186 261 E HA 0.234 4.581 4.350 -0.005 0.000 0.255 261 E C -0.448 176.142 176.600 -0.017 0.000 0.881 261 E CA -0.242 56.149 56.400 -0.015 0.000 0.752 261 E CB 0.922 30.616 29.700 -0.010 0.000 1.176 261 E HN 0.823 nan 8.360 nan 0.000 0.421 262 N N 2.976 121.666 118.700 -0.016 0.000 2.727 262 N HA -0.252 4.485 4.740 -0.005 0.000 0.251 262 N C 0.591 176.088 175.510 -0.021 0.000 1.040 262 N CA 0.317 53.357 53.050 -0.016 0.000 0.712 262 N CB -0.686 37.794 38.487 -0.012 0.000 0.912 262 N HN 0.928 nan 8.380 nan 0.000 0.545 263 G N -0.255 108.529 108.800 -0.026 0.000 2.175 263 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.265 263 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.265 263 G C -0.165 174.706 174.900 -0.047 0.000 0.979 263 G CA 1.120 46.199 45.100 -0.035 0.000 0.663 263 G HN 0.565 nan 8.290 nan 0.000 0.533 264 K N -0.206 120.169 120.400 -0.043 0.000 2.397 264 K HA 0.584 4.901 4.320 -0.005 0.000 0.253 264 K C -0.060 176.511 176.600 -0.047 0.000 0.932 264 K CA -0.896 55.361 56.287 -0.051 0.000 0.795 264 K CB 3.128 35.606 32.500 -0.036 0.000 1.159 264 K HN 0.177 nan 8.250 nan 0.000 0.424 265 V N 3.698 123.574 119.914 -0.063 0.000 2.740 265 V HA 0.031 4.148 4.120 -0.005 0.000 0.303 265 V C 0.617 176.695 176.094 -0.027 0.000 1.054 265 V CA 0.577 62.847 62.300 -0.050 0.000 1.106 265 V CB 1.052 32.833 31.823 -0.070 0.000 0.957 265 V HN 0.695 nan 8.190 nan 0.000 0.486 266 V N 3.052 122.957 119.914 -0.015 0.000 3.411 266 V HA 0.837 4.954 4.120 -0.005 0.000 0.287 266 V C 0.410 176.510 176.094 0.011 0.000 1.543 266 V CA 0.751 63.051 62.300 0.000 0.000 1.028 266 V CB -0.105 31.719 31.823 0.001 0.000 0.840 266 V HN 1.474 nan 8.190 nan 0.000 0.435 267 G N -0.517 108.285 108.800 0.003 0.000 2.320 267 G HA2 0.525 4.482 3.960 -0.005 0.000 0.296 267 G HA3 0.525 4.482 3.960 -0.005 0.000 0.296 267 G C -1.990 172.908 174.900 -0.004 0.000 1.306 267 G CA 0.119 45.227 45.100 0.013 0.000 0.836 267 G HN 0.590 nan 8.290 nan 0.000 0.517 268 V N 0.186 120.099 119.914 -0.001 0.000 2.841 268 V HA 0.673 4.790 4.120 -0.005 0.000 0.310 268 V C -0.285 175.807 176.094 -0.002 0.000 1.090 268 V CA -0.926 61.364 62.300 -0.016 0.000 0.930 268 V CB 2.043 33.837 31.823 -0.050 0.000 1.014 268 V HN 0.894 nan 8.190 nan 0.000 0.425 269 K N 2.105 122.503 120.400 -0.003 0.000 2.235 269 K HA 0.726 5.043 4.320 -0.005 0.000 0.266 269 K C -0.792 175.805 176.600 -0.004 0.000 0.980 269 K CA -0.132 56.157 56.287 0.003 0.000 0.849 269 K CB 1.506 34.009 32.500 0.004 0.000 1.098 269 K HN 0.756 nan 8.250 nan 0.000 0.445 270 S N 3.609 119.306 115.700 -0.005 0.000 2.614 270 S HA 0.182 4.649 4.470 -0.005 0.000 0.275 270 S C -1.300 173.288 174.600 -0.020 0.000 1.161 270 S CA -0.484 57.707 58.200 -0.016 0.000 0.969 270 S CB 0.805 63.985 63.200 -0.033 0.000 1.059 270 S HN 0.829 nan 8.310 nan 0.000 0.482 271 E N 2.695 122.881 120.200 -0.024 0.000 2.230 271 E HA -0.192 4.155 4.350 -0.005 0.000 0.206 271 E C 0.761 177.346 176.600 -0.025 0.000 1.309 271 E CA 0.715 57.096 56.400 -0.031 0.000 0.697 271 E CB -1.715 27.955 29.700 -0.050 0.000 1.146 271 E HN 1.538 nan 8.360 nan 0.000 0.363 272 G N 0.671 109.465 108.800 -0.011 0.000 2.296 272 G HA2 -0.375 3.583 3.960 -0.005 0.000 0.282 272 G HA3 -0.375 3.583 3.960 -0.005 0.000 0.282 272 G C 0.018 174.924 174.900 0.010 0.000 1.014 272 G CA 1.200 46.300 45.100 -0.001 0.000 0.812 272 G HN 0.513 nan 8.290 nan 0.000 0.508 273 E N -1.514 118.694 120.200 0.013 0.000 2.367 273 E HA 0.671 5.019 4.350 -0.005 0.000 0.273 273 E C -0.796 175.826 176.600 0.037 0.000 0.903 273 E CA -0.891 55.530 56.400 0.035 0.000 0.764 273 E CB 2.403 32.130 29.700 0.045 0.000 1.252 273 E HN 0.168 nan 8.360 nan 0.000 0.446 274 V N 1.607 121.551 119.914 0.050 0.000 2.656 274 V HA 0.808 4.925 4.120 -0.005 0.000 0.307 274 V C -0.853 175.288 176.094 0.077 0.000 1.051 274 V CA -0.604 61.725 62.300 0.050 0.000 0.893 274 V CB 1.587 33.431 31.823 0.037 0.000 0.999 274 V HN 0.751 nan 8.190 nan 0.000 0.426 275 A N 5.094 127.968 122.820 0.090 0.000 2.335 275 A HA 0.762 5.079 4.320 -0.005 0.000 0.304 275 A C -0.249 177.414 177.584 0.131 0.000 1.118 275 A CA -0.758 51.373 52.037 0.158 0.000 0.757 275 A CB 1.037 20.189 19.000 0.253 0.000 1.188 275 A HN 0.804 nan 8.150 nan 0.000 0.460 276 R N 0.228 120.801 120.500 0.122 0.000 2.560 276 R HA 0.589 4.926 4.340 -0.005 0.000 0.270 276 R C -0.276 176.099 176.300 0.125 0.000 1.074 276 R CA 0.011 56.164 56.100 0.089 0.000 1.140 276 R CB 0.877 31.209 30.300 0.055 0.000 1.073 276 R HN 0.989 nan 8.270 nan 0.000 0.527 277 C N -1.204 118.143 119.300 0.080 0.000 3.285 277 C HA 0.399 4.856 4.460 -0.005 0.000 0.325 277 C C 0.664 175.684 174.990 0.051 0.000 1.304 277 C CA -1.020 58.047 59.018 0.082 0.000 1.319 277 C CB 1.948 29.721 27.740 0.056 0.000 1.640 277 C HN 0.882 nan 8.230 nan 0.000 0.477 278 K N -0.091 120.342 120.400 0.055 0.000 2.242 278 K HA 0.179 4.496 4.320 -0.005 0.000 0.200 278 K C 0.465 177.104 176.600 0.064 0.000 1.050 278 K CA 0.847 57.163 56.287 0.048 0.000 0.981 278 K CB 0.191 32.719 32.500 0.046 0.000 0.795 278 K HN 0.711 nan 8.250 nan 0.000 0.477 279 Q N 0.513 120.362 119.800 0.081 0.000 2.423 279 Q HA 0.393 4.730 4.340 -0.005 0.000 0.278 279 Q C -1.661 174.396 176.000 0.094 0.000 1.097 279 Q CA -0.722 55.172 55.803 0.153 0.000 0.809 279 Q CB 2.598 31.478 28.738 0.237 0.000 1.391 279 Q HN -0.055 nan 8.270 nan 0.000 0.428 280 L N 3.291 124.574 121.223 0.100 0.000 2.381 280 L HA 0.609 4.946 4.340 -0.005 0.000 0.274 280 L C -1.594 175.314 176.870 0.063 0.000 0.988 280 L CA -0.513 54.331 54.840 0.007 0.000 0.824 280 L CB 1.499 43.516 42.059 -0.069 0.000 1.263 280 L HN 0.712 nan 8.230 nan 0.000 0.410 281 I N 5.206 125.760 120.570 -0.027 0.000 2.433 281 I HA 0.595 4.762 4.170 -0.005 0.000 0.292 281 I C -0.170 175.864 176.117 -0.139 0.000 1.001 281 I CA -0.514 60.768 61.300 -0.029 0.000 1.119 281 I CB 1.818 39.764 38.000 -0.090 0.000 1.289 281 I HN 0.763 nan 8.210 nan 0.000 0.438 282 C N 2.032 121.282 119.300 -0.084 0.000 3.306 282 C HA 0.669 5.126 4.460 -0.005 0.000 0.335 282 C C -1.020 173.976 174.990 0.008 0.000 1.382 282 C CA -0.969 57.982 59.018 -0.111 0.000 1.254 282 C CB 1.219 28.875 27.740 -0.142 0.000 1.555 282 C HN 0.858 nan 8.230 nan 0.000 0.463 283 D N 0.243 120.704 120.400 0.102 0.000 2.340 283 D HA 0.594 5.231 4.640 -0.005 0.000 0.251 283 D C -2.018 174.353 176.300 0.118 0.000 1.080 283 D CA -1.624 52.443 54.000 0.112 0.000 0.971 283 D CB 0.569 41.456 40.800 0.145 0.000 1.137 283 D HN 0.299 nan 8.370 nan 0.000 0.475 284 P HA -0.260 nan 4.420 nan 0.000 0.218 284 P C 1.327 178.549 177.300 -0.130 0.000 1.152 284 P CA 2.192 65.260 63.100 -0.053 0.000 0.857 284 P CB -0.114 31.544 31.700 -0.070 0.000 0.787 285 S N -2.506 113.114 115.700 -0.133 0.000 2.440 285 S HA -0.205 4.262 4.470 -0.005 0.000 0.238 285 S C 1.645 176.041 174.600 -0.340 0.000 1.010 285 S CA 1.079 59.115 58.200 -0.273 0.000 0.972 285 S CB -1.559 61.449 63.200 -0.320 0.000 0.774 285 S HN 0.198 nan 8.310 nan 0.000 0.501 286 Y N 1.483 121.726 120.300 -0.095 0.000 2.500 286 Y HA 0.318 4.865 4.550 -0.005 0.000 0.270 286 Y C 1.120 176.968 175.900 -0.087 0.000 1.134 286 Y CA 0.148 58.199 58.100 -0.083 0.000 1.293 286 Y CB 0.570 38.987 38.460 -0.072 0.000 1.063 286 Y HN 0.349 nan 8.280 nan 0.000 0.534 287 V N -4.067 115.857 119.914 0.016 0.000 2.502 287 V HA 0.377 4.494 4.120 -0.005 0.000 0.261 287 V C -2.539 173.511 176.094 -0.072 0.000 0.996 287 V CA -1.907 60.379 62.300 -0.022 0.000 1.095 287 V CB 0.976 32.791 31.823 -0.013 0.000 1.325 287 V HN -0.142 nan 8.190 nan 0.000 0.574 288 P HA -0.189 nan 4.420 nan 0.000 0.217 288 P C 1.154 178.408 177.300 -0.076 0.000 1.148 288 P CA 2.120 65.139 63.100 -0.135 0.000 0.834 288 P CB 0.119 31.744 31.700 -0.125 0.000 0.783 289 D N -1.560 118.809 120.400 -0.051 0.000 2.349 289 D HA -0.063 4.574 4.640 -0.005 0.000 0.224 289 D C 1.103 177.389 176.300 -0.024 0.000 1.029 289 D CA 0.364 54.346 54.000 -0.031 0.000 0.879 289 D CB -0.219 40.564 40.800 -0.028 0.000 0.906 289 D HN 0.230 nan 8.370 nan 0.000 0.528 290 R N 0.470 120.953 120.500 -0.028 0.000 2.577 290 R HA 0.255 4.592 4.340 -0.005 0.000 0.344 290 R C -0.051 176.247 176.300 -0.003 0.000 1.037 290 R CA -0.173 55.914 56.100 -0.021 0.000 1.102 290 R CB 1.526 31.804 30.300 -0.036 0.000 1.313 290 R HN 0.119 nan 8.270 nan 0.000 0.561 291 V N -1.916 118.005 119.914 0.012 0.000 3.130 291 V HA 0.673 4.791 4.120 -0.005 0.000 0.310 291 V C -0.921 175.245 176.094 0.120 0.000 1.158 291 V CA -1.452 60.886 62.300 0.064 0.000 1.029 291 V CB 2.266 34.125 31.823 0.060 0.000 1.057 291 V HN 0.232 nan 8.190 nan 0.000 0.436 292 R N 0.754 121.354 120.500 0.167 0.000 2.795 292 R HA 0.650 4.987 4.340 -0.005 0.000 0.275 292 R C -0.939 175.450 176.300 0.148 0.000 0.981 292 R CA -0.950 55.240 56.100 0.149 0.000 0.917 292 R CB 2.394 32.734 30.300 0.067 0.000 1.202 292 R HN 0.819 nan 8.270 nan 0.000 0.469 293 K N 1.397 121.809 120.400 0.020 0.000 2.312 293 K HA 0.284 4.601 4.320 -0.005 0.000 0.287 293 K C -0.004 176.487 176.600 -0.181 0.000 1.062 293 K CA 0.075 56.182 56.287 -0.300 0.000 0.934 293 K CB 1.188 33.491 32.500 -0.329 0.000 1.027 293 K HN 0.792 nan 8.250 nan 0.000 0.478 294 A N 3.733 126.435 122.820 -0.197 0.000 2.345 294 A HA 0.384 4.702 4.320 -0.005 0.000 0.225 294 A C 0.641 178.165 177.584 -0.100 0.000 1.243 294 A CA 0.514 52.490 52.037 -0.101 0.000 0.875 294 A CB -0.128 18.836 19.000 -0.059 0.000 0.929 294 A HN 1.006 nan 8.150 nan 0.000 0.502 295 G N -1.201 107.509 108.800 -0.150 0.000 2.302 295 G HA2 0.267 4.224 3.960 -0.005 0.000 0.276 295 G HA3 0.267 4.224 3.960 -0.005 0.000 0.276 295 G C -1.419 173.407 174.900 -0.124 0.000 1.316 295 G CA -0.773 44.263 45.100 -0.106 0.000 0.988 295 G HN 0.322 nan 8.290 nan 0.000 0.479 296 Q N -1.291 118.467 119.800 -0.070 0.000 2.389 296 Q HA 0.683 5.020 4.340 -0.005 0.000 0.277 296 Q C -1.172 174.816 176.000 -0.019 0.000 1.082 296 Q CA -0.938 54.835 55.803 -0.050 0.000 0.810 296 Q CB 3.250 31.967 28.738 -0.035 0.000 1.374 296 Q HN 0.574 nan 8.270 nan 0.000 0.422 297 V N 2.078 121.989 119.914 -0.004 0.000 2.823 297 V HA 0.585 4.702 4.120 -0.005 0.000 0.312 297 V C -0.792 175.316 176.094 0.023 0.000 1.072 297 V CA -0.814 61.493 62.300 0.012 0.000 0.937 297 V CB 2.226 34.057 31.823 0.013 0.000 1.013 297 V HN 0.703 nan 8.190 nan 0.000 0.430 298 I N 3.773 124.358 120.570 0.026 0.000 2.436 298 I HA 0.619 4.786 4.170 -0.005 0.000 0.289 298 I C -0.621 175.517 176.117 0.034 0.000 1.010 298 I CA -0.505 60.815 61.300 0.034 0.000 1.098 298 I CB 1.107 39.122 38.000 0.026 0.000 1.266 298 I HN 0.604 nan 8.210 nan 0.000 0.434 299 R N 7.910 128.439 120.500 0.049 0.000 2.534 299 R HA 0.625 4.962 4.340 -0.005 0.000 0.301 299 R C -1.287 175.041 176.300 0.047 0.000 0.961 299 R CA -0.784 55.339 56.100 0.038 0.000 0.871 299 R CB 2.339 32.664 30.300 0.041 0.000 1.170 299 R HN 0.583 nan 8.270 nan 0.000 0.446 300 I N 4.880 125.460 120.570 0.016 0.000 2.420 300 I HA 0.332 4.499 4.170 -0.005 0.000 0.282 300 I C -0.055 176.058 176.117 -0.006 0.000 1.019 300 I CA -0.651 60.650 61.300 0.001 0.000 1.130 300 I CB 1.569 39.560 38.000 -0.015 0.000 1.262 300 I HN 0.434 nan 8.210 nan 0.000 0.454 301 I N 5.461 126.030 120.570 -0.002 0.000 2.416 301 I HA 0.183 4.350 4.170 -0.005 0.000 0.288 301 I C -0.335 175.839 176.117 0.095 0.000 1.051 301 I CA -0.101 61.218 61.300 0.031 0.000 1.375 301 I CB 0.691 38.678 38.000 -0.022 0.000 1.407 301 I HN 0.543 nan 8.210 nan 0.000 0.516 302 C N 7.498 126.841 119.300 0.071 0.000 2.322 302 C HA 0.501 4.958 4.460 -0.005 0.000 0.324 302 C C 0.344 175.404 174.990 0.117 0.000 1.249 302 C CA -0.838 58.216 59.018 0.060 0.000 1.453 302 C CB -0.041 27.705 27.740 0.010 0.000 2.145 302 C HN 0.568 nan 8.230 nan 0.000 0.466 303 I N 4.441 125.110 120.570 0.165 0.000 2.371 303 I HA 0.362 4.529 4.170 -0.005 0.000 0.290 303 I C -0.126 176.089 176.117 0.162 0.000 1.028 303 I CA 0.315 61.760 61.300 0.242 0.000 1.345 303 I CB 0.540 38.715 38.000 0.292 0.000 1.407 303 I HN 0.498 nan 8.210 nan 0.000 0.501 304 L N 4.952 126.273 121.223 0.162 0.000 2.301 304 L HA 0.474 4.811 4.340 -0.005 0.000 0.264 304 L C 0.534 177.493 176.870 0.150 0.000 1.016 304 L CA -0.519 54.325 54.840 0.007 0.000 0.821 304 L CB 1.817 43.676 42.059 -0.333 0.000 1.346 304 L HN 0.409 nan 8.230 nan 0.000 0.429 305 S N -1.529 114.227 115.700 0.093 0.000 2.593 305 S HA 0.198 4.665 4.470 -0.005 0.000 0.236 305 S C -0.693 174.057 174.600 0.250 0.000 0.991 305 S CA -0.346 57.998 58.200 0.241 0.000 0.963 305 S CB -0.240 63.091 63.200 0.218 0.000 0.865 305 S HN 0.798 nan 8.310 nan 0.000 0.488 306 H N -0.876 118.210 119.070 0.027 0.000 3.046 306 H HA 0.591 5.144 4.556 -0.005 0.000 0.363 306 H C -3.463 171.378 175.328 -0.812 0.000 1.203 306 H CA -2.100 53.824 56.048 -0.207 0.000 1.169 306 H CB 0.305 30.003 29.762 -0.107 0.000 1.851 306 H HN -0.189 nan 8.280 nan 0.000 0.546 307 P HA 0.094 nan 4.420 nan 0.000 0.270 307 P C 0.030 177.152 177.300 -0.296 0.000 1.223 307 P CA -0.252 62.354 63.100 -0.822 0.000 0.785 307 P CB 1.368 32.920 31.700 -0.248 0.000 0.923 308 I N 0.735 121.157 120.570 -0.247 0.000 2.618 308 I HA 0.044 4.211 4.170 -0.005 0.000 0.284 308 I C 1.467 177.518 176.117 -0.111 0.000 1.146 308 I CA -0.126 61.102 61.300 -0.120 0.000 1.425 308 I CB -0.022 37.899 38.000 -0.132 0.000 1.383 308 I HN 0.348 nan 8.210 nan 0.000 0.562 309 K N 6.326 126.680 120.400 -0.076 0.000 2.414 309 K HA -0.026 4.291 4.320 -0.005 0.000 0.272 309 K C 0.388 176.873 176.600 -0.192 0.000 0.993 309 K CA 0.107 56.325 56.287 -0.115 0.000 0.964 309 K CB 0.292 32.730 32.500 -0.105 0.000 0.925 309 K HN 0.701 nan 8.250 nan 0.000 0.487 310 N N 1.481 120.069 118.700 -0.187 0.000 2.776 310 N HA -0.153 4.584 4.740 -0.005 0.000 0.249 310 N C -0.296 174.985 175.510 -0.383 0.000 1.111 310 N CA 1.508 54.413 53.050 -0.243 0.000 0.711 310 N CB -1.703 36.620 38.487 -0.274 0.000 1.065 310 N HN 0.845 nan 8.380 nan 0.000 0.556 311 T N -3.664 110.696 114.554 -0.323 0.000 3.231 311 T HA 0.213 4.560 4.350 -0.005 0.000 0.292 311 T C 0.332 175.071 174.700 0.065 0.000 1.001 311 T CA 0.376 62.256 62.100 -0.367 0.000 0.920 311 T CB -0.040 68.561 68.868 -0.445 0.000 1.140 311 T HN 0.391 nan 8.240 nan 0.000 0.525 312 N N 2.172 120.888 118.700 0.027 0.000 2.727 312 N HA -0.204 4.533 4.740 -0.005 0.000 0.249 312 N C -1.163 174.395 175.510 0.080 0.000 1.048 312 N CA 0.544 53.634 53.050 0.067 0.000 0.714 312 N CB -1.166 37.388 38.487 0.113 0.000 0.959 312 N HN 0.458 nan 8.380 nan 0.000 0.544 313 D N -2.486 117.945 120.400 0.052 0.000 2.772 313 D HA -0.197 4.440 4.640 -0.005 0.000 0.233 313 D C 0.490 176.867 176.300 0.130 0.000 1.143 313 D CA 1.235 55.282 54.000 0.078 0.000 0.700 313 D CB -1.475 39.381 40.800 0.092 0.000 1.076 313 D HN 0.711 nan 8.370 nan 0.000 0.430 314 A N 0.831 123.736 122.820 0.142 0.000 2.498 314 A HA 0.201 4.519 4.320 -0.005 0.000 0.239 314 A C 1.438 179.140 177.584 0.196 0.000 1.068 314 A CA 0.501 52.646 52.037 0.180 0.000 0.766 314 A CB 0.140 19.294 19.000 0.257 0.000 1.003 314 A HN 0.505 nan 8.150 nan 0.000 0.497 315 N N 0.166 118.954 118.700 0.146 0.000 2.398 315 N HA 0.058 4.795 4.740 -0.005 0.000 0.188 315 N C -0.220 175.323 175.510 0.055 0.000 1.122 315 N CA 0.471 53.566 53.050 0.076 0.000 0.866 315 N CB 0.074 38.504 38.487 -0.096 0.000 0.970 315 N HN 0.653 nan 8.380 nan 0.000 0.462 316 S N -0.327 115.438 115.700 0.108 0.000 2.580 316 S HA 0.511 4.978 4.470 -0.005 0.000 0.281 316 S C -0.893 173.788 174.600 0.136 0.000 1.129 316 S CA -0.860 57.384 58.200 0.072 0.000 0.862 316 S CB 0.967 64.144 63.200 -0.039 0.000 1.090 316 S HN 0.485 nan 8.310 nan 0.000 0.451 317 C N 0.226 119.648 119.300 0.202 0.000 3.292 317 C HA 0.877 5.334 4.460 -0.005 0.000 0.338 317 C C -1.442 173.788 174.990 0.401 0.000 1.323 317 C CA -0.583 58.619 59.018 0.307 0.000 1.232 317 C CB 0.719 28.735 27.740 0.460 0.000 1.517 317 C HN 1.257 nan 8.230 nan 0.000 0.470 318 Q N 0.785 120.825 119.800 0.399 0.000 2.312 318 Q HA 0.852 5.189 4.340 -0.005 0.000 0.263 318 Q C -1.386 174.811 176.000 0.327 0.000 0.995 318 Q CA -0.352 55.637 55.803 0.310 0.000 0.853 318 Q CB 1.154 30.023 28.738 0.217 0.000 1.300 318 Q HN 0.773 nan 8.270 nan 0.000 0.448 319 I N 4.935 125.648 120.570 0.238 0.000 2.468 319 I HA 0.365 4.532 4.170 -0.005 0.000 0.285 319 I C -0.945 175.280 176.117 0.179 0.000 1.039 319 I CA -0.793 60.658 61.300 0.252 0.000 1.074 319 I CB 1.514 39.624 38.000 0.182 0.000 1.228 319 I HN 0.550 nan 8.210 nan 0.000 0.436 320 I N 7.124 127.816 120.570 0.202 0.000 2.359 320 I HA 0.405 4.573 4.170 -0.005 0.000 0.294 320 I C 0.041 176.186 176.117 0.047 0.000 0.987 320 I CA -0.492 60.870 61.300 0.103 0.000 1.225 320 I CB 1.611 39.740 38.000 0.216 0.000 1.366 320 I HN 0.441 nan 8.210 nan 0.000 0.466 321 I N 7.976 128.461 120.570 -0.141 0.000 2.460 321 I HA 0.249 4.416 4.170 -0.005 0.000 0.277 321 I C -2.314 173.700 176.117 -0.171 0.000 1.057 321 I CA -1.771 59.443 61.300 -0.143 0.000 1.179 321 I CB 1.390 39.178 38.000 -0.353 0.000 1.329 321 I HN 0.180 nan 8.210 nan 0.000 0.478 322 P HA -0.033 nan 4.420 nan 0.000 0.265 322 P C 0.608 177.806 177.300 -0.171 0.000 1.193 322 P CA -0.057 62.925 63.100 -0.196 0.000 0.765 322 P CB 0.538 32.096 31.700 -0.237 0.000 0.823 323 Q N 2.858 122.554 119.800 -0.173 0.000 2.112 323 Q HA -0.300 4.037 4.340 -0.005 0.000 0.206 323 Q C 0.913 176.868 176.000 -0.075 0.000 0.987 323 Q CA 1.716 57.462 55.803 -0.094 0.000 0.858 323 Q CB -0.859 27.862 28.738 -0.029 0.000 0.905 323 Q HN 0.317 nan 8.270 nan 0.000 0.420 324 N N 0.449 119.088 118.700 -0.102 0.000 2.364 324 N HA -0.114 4.623 4.740 -0.005 0.000 0.183 324 N C 1.557 177.054 175.510 -0.023 0.000 1.022 324 N CA 1.087 54.100 53.050 -0.061 0.000 0.883 324 N CB -0.079 38.360 38.487 -0.080 0.000 0.965 324 N HN 0.359 nan 8.380 nan 0.000 0.438 325 Q N -0.240 119.560 119.800 0.001 0.000 2.435 325 Q HA 0.057 4.395 4.340 -0.005 0.000 0.207 325 Q C 0.836 176.914 176.000 0.130 0.000 0.956 325 Q CA 0.517 56.380 55.803 0.100 0.000 0.917 325 Q CB 0.479 29.360 28.738 0.238 0.000 0.997 325 Q HN 0.395 nan 8.270 nan 0.000 0.497 326 V N -2.899 117.035 119.914 0.033 0.000 3.017 326 V HA 0.293 4.411 4.120 -0.005 0.000 0.354 326 V C 0.164 176.251 176.094 -0.011 0.000 1.389 326 V CA -0.261 62.043 62.300 0.006 0.000 1.163 326 V CB -0.591 31.179 31.823 -0.090 0.000 1.178 326 V HN 0.389 nan 8.190 nan 0.000 0.547 327 N N 1.446 120.144 118.700 -0.004 0.000 2.705 327 N HA -0.211 4.527 4.740 -0.005 0.000 0.255 327 N C 0.102 175.604 175.510 -0.013 0.000 1.008 327 N CA 0.677 53.722 53.050 -0.008 0.000 0.742 327 N CB -0.208 38.278 38.487 -0.003 0.000 0.906 327 N HN 0.775 nan 8.380 nan 0.000 0.541 328 R N -0.155 120.334 120.500 -0.018 0.000 2.930 328 R HA 0.359 4.696 4.340 -0.005 0.000 0.257 328 R C 0.253 176.553 176.300 -0.002 0.000 1.107 328 R CA -0.772 55.320 56.100 -0.014 0.000 0.999 328 R CB 0.779 31.063 30.300 -0.027 0.000 1.209 328 R HN 0.076 nan 8.270 nan 0.000 0.486 329 K N 0.231 120.637 120.400 0.011 0.000 2.414 329 K HA 0.165 4.482 4.320 -0.005 0.000 0.204 329 K C -0.546 176.084 176.600 0.051 0.000 1.026 329 K CA 0.044 56.348 56.287 0.028 0.000 1.108 329 K CB 0.961 33.475 32.500 0.024 0.000 0.855 329 K HN 0.583 nan 8.250 nan 0.000 0.517 330 S N -0.062 115.665 115.700 0.045 0.000 2.543 330 S HA 0.271 4.738 4.470 -0.005 0.000 0.273 330 S C -1.190 173.432 174.600 0.038 0.000 1.152 330 S CA -1.182 57.064 58.200 0.076 0.000 0.910 330 S CB 1.656 64.904 63.200 0.079 0.000 1.105 330 S HN -0.091 nan 8.310 nan 0.000 0.465 331 D N 1.351 121.781 120.400 0.050 0.000 2.362 331 D HA 0.418 5.055 4.640 -0.005 0.000 0.238 331 D C -0.010 176.148 176.300 -0.235 0.000 1.212 331 D CA 0.228 54.141 54.000 -0.144 0.000 0.902 331 D CB 0.347 40.986 40.800 -0.269 0.000 1.180 331 D HN 0.609 nan 8.370 nan 0.000 0.445 332 I N 0.881 121.217 120.570 -0.390 0.000 2.474 332 I HA 0.296 4.463 4.170 -0.005 0.000 0.294 332 I C -0.831 175.019 176.117 -0.445 0.000 1.005 332 I CA -0.803 60.340 61.300 -0.262 0.000 1.113 332 I CB 1.044 38.922 38.000 -0.203 0.000 1.289 332 I HN 0.188 nan 8.210 nan 0.000 0.436 333 Y N 4.087 124.346 120.300 -0.068 0.000 2.524 333 Y HA 0.709 5.255 4.550 -0.006 0.000 0.344 333 Y C -0.369 175.474 175.900 -0.095 0.000 1.012 333 Y CA -1.098 56.955 58.100 -0.078 0.000 1.068 333 Y CB 2.018 40.401 38.460 -0.129 0.000 1.249 333 Y HN 0.077 nan 8.280 nan 0.000 0.468 334 V N 1.894 121.848 119.914 0.067 0.000 2.532 334 V HA 0.381 4.498 4.120 -0.005 0.000 0.294 334 V C -0.896 175.171 176.094 -0.045 0.000 1.036 334 V CA -1.013 61.285 62.300 -0.004 0.000 0.876 334 V CB 1.287 33.110 31.823 -0.000 0.000 1.012 334 V HN 1.003 nan 8.190 nan 0.000 0.432 335 C N 4.689 123.893 119.300 -0.159 0.000 2.456 335 C HA 0.945 5.402 4.460 -0.005 0.000 0.325 335 C C -0.428 174.459 174.990 -0.171 0.000 1.217 335 C CA -0.718 58.128 59.018 -0.287 0.000 1.687 335 C CB 1.563 28.807 27.740 -0.827 0.000 2.270 335 C HN 0.907 nan 8.230 nan 0.000 0.499 336 M N 5.539 125.121 119.600 -0.030 0.000 2.393 336 M HA 0.714 5.191 4.480 -0.005 0.000 0.299 336 M C -1.432 174.868 176.300 0.001 0.000 1.103 336 M CA -0.624 54.676 55.300 0.001 0.000 0.910 336 M CB 1.922 34.555 32.600 0.056 0.000 1.659 336 M HN 0.979 nan 8.290 nan 0.000 0.445 337 I N 1.395 121.907 120.570 -0.097 0.000 2.969 337 I HA 0.845 5.012 4.170 -0.005 0.000 0.307 337 I C -0.581 175.459 176.117 -0.128 0.000 1.149 337 I CA -0.520 60.655 61.300 -0.209 0.000 1.008 337 I CB 1.470 39.169 38.000 -0.501 0.000 1.232 337 I HN 0.798 nan 8.210 nan 0.000 0.435 338 S N 1.858 117.438 115.700 -0.200 0.000 3.121 338 S HA 0.415 4.882 4.470 -0.005 0.000 0.324 338 S C 0.838 175.210 174.600 -0.379 0.000 1.192 338 S CA -0.099 57.886 58.200 -0.358 0.000 0.937 338 S CB 0.371 63.124 63.200 -0.745 0.000 1.336 338 S HN 0.806 nan 8.310 nan 0.000 0.664 339 Y N 0.174 120.270 120.300 -0.340 0.000 2.384 339 Y HA 0.211 4.759 4.550 -0.003 0.000 0.289 339 Y C 2.357 178.149 175.900 -0.179 0.000 1.152 339 Y CA 0.789 58.721 58.100 -0.281 0.000 1.258 339 Y CB -1.281 36.994 38.460 -0.308 0.000 0.979 339 Y HN 0.653 nan 8.280 nan 0.000 0.549 340 A N 0.426 122.832 122.820 -0.689 0.000 1.972 340 A HA -0.197 4.120 4.320 -0.005 0.000 0.219 340 A C 1.182 178.613 177.584 -0.254 0.000 1.169 340 A CA 1.830 53.636 52.037 -0.386 0.000 0.635 340 A CB -0.946 17.814 19.000 -0.399 0.000 0.810 340 A HN 0.683 nan 8.150 nan 0.000 0.446 341 H N -0.943 117.998 119.070 -0.216 0.000 2.520 341 H HA 0.190 4.743 4.556 -0.006 0.000 0.284 341 H C -0.083 175.128 175.328 -0.194 0.000 1.037 341 H CA 0.084 56.055 56.048 -0.129 0.000 1.168 341 H CB 0.201 29.996 29.762 0.056 0.000 1.497 341 H HN 0.431 nan 8.280 nan 0.000 0.547 342 N N -0.097 118.531 118.700 -0.120 0.000 2.735 342 N HA -0.152 4.585 4.740 -0.005 0.000 0.248 342 N C 0.635 176.140 175.510 -0.009 0.000 1.083 342 N CA 1.095 54.074 53.050 -0.118 0.000 0.703 342 N CB -1.571 36.711 38.487 -0.342 0.000 1.005 342 N HN 0.428 nan 8.380 nan 0.000 0.550 343 V N -5.006 114.904 119.914 -0.008 0.000 3.528 343 V HA 0.775 4.892 4.120 -0.005 0.000 0.294 343 V C 0.715 176.740 176.094 -0.114 0.000 1.404 343 V CA 0.716 63.047 62.300 0.051 0.000 1.065 343 V CB 0.701 32.618 31.823 0.157 0.000 0.904 343 V HN 0.443 nan 8.190 nan 0.000 0.435 344 A N 0.112 122.704 122.820 -0.379 0.000 2.566 344 A HA 0.945 5.262 4.320 -0.005 0.000 0.292 344 A C -0.054 176.962 177.584 -0.947 0.000 1.112 344 A CA -0.258 51.121 52.037 -1.097 0.000 0.707 344 A CB 1.209 19.607 19.000 -1.004 0.000 1.302 344 A HN 1.180 nan 8.150 nan 0.000 0.409 345 A N 0.174 122.166 122.820 -1.380 0.000 2.406 345 A HA 0.512 4.829 4.320 -0.005 0.000 0.243 345 A C 0.490 177.886 177.584 -0.313 0.000 1.082 345 A CA 0.018 51.742 52.037 -0.521 0.000 0.786 345 A CB -0.140 18.787 19.000 -0.121 0.000 1.029 345 A HN 1.045 nan 8.150 nan 0.000 0.495 346 Q N 0.011 119.667 119.800 -0.240 0.000 2.310 346 Q HA 0.340 4.677 4.340 -0.005 0.000 0.315 346 Q C 1.266 176.988 176.000 -0.463 0.000 1.081 346 Q CA 2.094 57.642 55.803 -0.425 0.000 0.981 346 Q CB 0.005 28.556 28.738 -0.312 0.000 1.184 346 Q HN 1.976 nan 8.270 nan 0.000 0.389 347 G N 2.520 110.766 108.800 -0.923 0.000 2.184 347 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.264 347 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.264 347 G C -0.330 174.557 174.900 -0.021 0.000 0.975 347 G CA 0.426 45.279 45.100 -0.411 0.000 0.642 347 G HN 0.480 nan 8.290 nan 0.000 0.536 348 K N -0.327 120.057 120.400 -0.028 0.000 2.156 348 K HA 0.723 5.040 4.320 -0.005 0.000 0.254 348 K C -0.799 175.754 176.600 -0.078 0.000 0.950 348 K CA -0.695 55.653 56.287 0.100 0.000 0.849 348 K CB 1.524 34.081 32.500 0.095 0.000 1.100 348 K HN 0.189 nan 8.250 nan 0.000 0.434 349 Y N 0.403 120.763 120.300 0.101 0.000 2.524 349 Y HA 0.516 5.062 4.550 -0.006 0.000 0.344 349 Y C 0.211 176.157 175.900 0.076 0.000 1.012 349 Y CA -1.010 57.107 58.100 0.029 0.000 1.068 349 Y CB 1.550 39.995 38.460 -0.025 0.000 1.249 349 Y HN 0.285 nan 8.280 nan 0.000 0.468 350 I N 2.566 123.245 120.570 0.183 0.000 2.420 350 I HA 0.601 4.769 4.170 -0.005 0.000 0.282 350 I C -0.558 175.605 176.117 0.076 0.000 1.019 350 I CA -0.829 60.567 61.300 0.160 0.000 1.130 350 I CB 1.146 39.234 38.000 0.146 0.000 1.262 350 I HN 0.684 nan 8.210 nan 0.000 0.454 351 A N 7.646 130.504 122.820 0.062 0.000 2.271 351 A HA 0.820 5.137 4.320 -0.005 0.000 0.317 351 A C -0.686 176.894 177.584 -0.006 0.000 1.245 351 A CA -0.361 51.682 52.037 0.010 0.000 0.857 351 A CB 0.364 19.362 19.000 -0.002 0.000 1.175 351 A HN 0.584 nan 8.150 nan 0.000 0.512 352 I N 2.374 122.918 120.570 -0.044 0.000 2.382 352 I HA 0.510 4.677 4.170 -0.005 0.000 0.285 352 I C 0.572 176.658 176.117 -0.052 0.000 1.007 352 I CA -0.063 61.208 61.300 -0.049 0.000 1.142 352 I CB 1.670 39.623 38.000 -0.077 0.000 1.289 352 I HN 0.640 nan 8.210 nan 0.000 0.453 353 A N 4.877 127.680 122.820 -0.028 0.000 2.301 353 A HA 0.899 5.216 4.320 -0.005 0.000 0.312 353 A C 0.021 177.603 177.584 -0.003 0.000 1.182 353 A CA -0.251 51.776 52.037 -0.017 0.000 0.826 353 A CB 0.663 19.650 19.000 -0.022 0.000 1.134 353 A HN 0.746 nan 8.150 nan 0.000 0.501 354 S N 0.691 116.409 115.700 0.029 0.000 2.579 354 S HA 0.895 5.362 4.470 -0.005 0.000 0.272 354 S C -0.539 174.129 174.600 0.113 0.000 1.141 354 S CA -0.140 58.087 58.200 0.045 0.000 0.843 354 S CB 1.867 65.067 63.200 0.000 0.000 1.122 354 S HN 1.527 nan 8.310 nan 0.000 0.468 355 T N 0.176 114.781 114.554 0.085 0.000 2.700 355 T HA 0.536 4.883 4.350 -0.005 0.000 0.307 355 T C -1.567 173.172 174.700 0.065 0.000 1.580 355 T CA -0.437 61.726 62.100 0.106 0.000 0.992 355 T CB 1.327 70.224 68.868 0.049 0.000 1.577 355 T HN 0.836 nan 8.240 nan 0.000 0.496 356 T N 2.163 116.758 114.554 0.067 0.000 2.771 356 T HA 0.481 4.828 4.350 -0.005 0.000 0.291 356 T C 0.186 174.900 174.700 0.023 0.000 0.954 356 T CA -0.396 61.729 62.100 0.040 0.000 1.045 356 T CB 0.908 69.805 68.868 0.049 0.000 0.917 356 T HN 0.521 nan 8.240 nan 0.000 0.484 357 V N 4.348 124.269 119.914 0.011 0.000 2.540 357 V HA 0.030 4.148 4.120 -0.005 0.000 0.297 357 V C 1.115 177.210 176.094 0.002 0.000 1.024 357 V CA 0.756 63.059 62.300 0.004 0.000 1.105 357 V CB 0.191 32.013 31.823 -0.001 0.000 0.938 357 V HN 0.968 nan 8.190 nan 0.000 0.482 358 E N 1.723 121.924 120.200 0.001 0.000 2.571 358 E HA 0.120 4.467 4.350 -0.005 0.000 0.222 358 E C 0.580 177.179 176.600 -0.002 0.000 0.904 358 E CA 0.337 56.737 56.400 0.000 0.000 1.157 358 E CB 1.267 30.968 29.700 0.002 0.000 1.158 358 E HN 0.869 nan 8.360 nan 0.000 0.540 359 T N -1.779 112.773 114.554 -0.003 0.000 2.742 359 T HA 0.200 4.547 4.350 -0.005 0.000 0.282 359 T C 1.072 175.770 174.700 -0.003 0.000 1.025 359 T CA -0.149 61.949 62.100 -0.004 0.000 1.020 359 T CB 1.432 70.297 68.868 -0.005 0.000 1.317 359 T HN -0.086 nan 8.240 nan 0.000 0.538 360 T N -2.310 112.242 114.554 -0.003 0.000 3.107 360 T HA 0.204 4.551 4.350 -0.005 0.000 0.249 360 T C 0.236 174.935 174.700 -0.002 0.000 1.096 360 T CA 0.197 62.295 62.100 -0.003 0.000 1.012 360 T CB -0.245 68.621 68.868 -0.003 0.000 0.977 360 T HN 0.621 nan 8.240 nan 0.000 0.527 361 D N 2.123 122.521 120.400 -0.003 0.000 2.607 361 D HA 0.256 4.893 4.640 -0.005 0.000 0.318 361 D C -1.574 174.723 176.300 -0.004 0.000 1.212 361 D CA -2.293 51.705 54.000 -0.004 0.000 0.861 361 D CB 1.510 42.307 40.800 -0.006 0.000 1.064 361 D HN 0.055 nan 8.370 nan 0.000 0.500 362 P HA -0.214 nan 4.420 nan 0.000 0.216 362 P C 1.164 178.463 177.300 -0.003 0.000 1.157 362 P CA 1.168 64.269 63.100 0.000 0.000 0.880 362 P CB 0.623 32.327 31.700 0.006 0.000 0.791 363 E N 0.034 120.232 120.200 -0.003 0.000 2.085 363 E HA -0.199 4.148 4.350 -0.005 0.000 0.194 363 E C 2.285 178.876 176.600 -0.015 0.000 0.994 363 E CA 1.084 57.479 56.400 -0.008 0.000 0.801 363 E CB -0.328 29.366 29.700 -0.009 0.000 0.743 363 E HN 0.312 nan 8.360 nan 0.000 0.453 364 K N 1.195 121.587 120.400 -0.014 0.000 2.147 364 K HA -0.190 4.127 4.320 -0.005 0.000 0.205 364 K C 1.712 178.299 176.600 -0.022 0.000 1.049 364 K CA 1.208 57.484 56.287 -0.017 0.000 0.936 364 K CB 0.090 32.582 32.500 -0.014 0.000 0.722 364 K HN 0.091 nan 8.250 nan 0.000 0.446 365 E N 0.141 120.329 120.200 -0.020 0.000 2.209 365 E HA -0.149 4.198 4.350 -0.005 0.000 0.196 365 E C 1.507 178.084 176.600 -0.039 0.000 0.993 365 E CA 1.372 57.757 56.400 -0.025 0.000 0.819 365 E CB 0.116 29.806 29.700 -0.017 0.000 0.745 365 E HN 0.325 nan 8.360 nan 0.000 0.477 366 V N -1.847 118.046 119.914 -0.036 0.000 3.542 366 V HA 0.111 4.228 4.120 -0.005 0.000 0.296 366 V C 1.430 177.491 176.094 -0.055 0.000 1.364 366 V CA 0.093 62.364 62.300 -0.048 0.000 1.118 366 V CB 0.347 32.150 31.823 -0.033 0.000 0.972 366 V HN -0.061 nan 8.190 nan 0.000 0.430 367 E N 1.928 122.100 120.200 -0.046 0.000 2.118 367 E HA -0.120 4.228 4.350 -0.005 0.000 0.195 367 E C -0.057 176.513 176.600 -0.051 0.000 0.992 367 E CA 1.815 58.191 56.400 -0.040 0.000 0.804 367 E CB -1.516 28.167 29.700 -0.029 0.000 0.741 367 E HN 0.563 nan 8.360 nan 0.000 0.458 368 P HA -0.109 nan 4.420 nan 0.000 0.218 368 P C 1.081 178.298 177.300 -0.138 0.000 1.148 368 P CA 1.932 64.960 63.100 -0.120 0.000 0.822 368 P CB 0.032 31.596 31.700 -0.227 0.000 0.784 369 A N -0.999 121.742 122.820 -0.132 0.000 1.935 369 A HA -0.019 4.298 4.320 -0.005 0.000 0.214 369 A C 2.075 179.631 177.584 -0.048 0.000 1.178 369 A CA 0.788 52.765 52.037 -0.101 0.000 0.640 369 A CB -1.345 17.598 19.000 -0.096 0.000 0.825 369 A HN 0.078 nan 8.150 nan 0.000 0.447 370 L N -0.304 120.894 121.223 -0.041 0.000 2.191 370 L HA -0.134 4.203 4.340 -0.005 0.000 0.212 370 L C 2.974 179.837 176.870 -0.013 0.000 1.103 370 L CA 1.345 56.170 54.840 -0.025 0.000 0.769 370 L CB -0.816 41.227 42.059 -0.028 0.000 0.908 370 L HN 0.599 nan 8.230 nan 0.000 0.438 371 E N 0.914 121.108 120.200 -0.011 0.000 2.338 371 E HA -0.109 4.238 4.350 -0.005 0.000 0.197 371 E C 1.962 178.566 176.600 0.006 0.000 1.007 371 E CA 1.006 57.407 56.400 0.001 0.000 0.849 371 E CB -0.653 nan 29.700 nan 0.000 0.774 371 E HN 0.601 nan 8.360 nan 0.000 0.506 372 L N -0.850 120.377 121.223 0.007 0.000 2.509 372 L HA 0.198 4.535 4.340 -0.005 0.000 0.222 372 L C 2.188 179.060 176.870 0.003 0.000 1.123 372 L CA 0.342 55.183 54.840 0.002 0.000 0.856 372 L CB 0.142 42.206 42.059 0.009 0.000 0.985 372 L HN 0.260 nan 8.230 nan 0.000 0.456 373 L N -1.562 119.671 121.223 0.016 0.000 2.575 373 L HA 0.189 4.526 4.340 -0.005 0.000 0.228 373 L C 0.653 177.593 176.870 0.117 0.000 1.075 373 L CA -0.129 54.739 54.840 0.047 0.000 0.867 373 L CB 0.015 42.078 42.059 0.007 0.000 1.097 373 L HN 0.110 nan 8.230 nan 0.000 0.485 374 E N 2.995 123.234 120.200 0.065 0.000 2.437 374 E HA 0.042 4.389 4.350 -0.005 0.000 0.263 374 E C -2.045 174.585 176.600 0.050 0.000 1.030 374 E CA -1.380 55.059 56.400 0.065 0.000 0.934 374 E CB 0.107 29.814 29.700 0.013 0.000 0.943 374 E HN 0.051 nan 8.360 nan 0.000 0.444 375 P HA 0.135 nan 4.420 nan 0.000 0.275 375 P C -0.679 176.729 177.300 0.180 0.000 1.227 375 P CA 0.221 63.378 63.100 0.095 0.000 0.781 375 P CB 0.674 32.401 31.700 0.046 0.000 0.906 376 I N 2.627 123.245 120.570 0.081 0.000 2.378 376 I HA 0.138 4.305 4.170 -0.005 0.000 0.291 376 I C 1.056 177.191 176.117 0.030 0.000 0.992 376 I CA -0.548 60.782 61.300 0.049 0.000 1.154 376 I CB 1.529 39.530 38.000 0.002 0.000 1.315 376 I HN 0.197 nan 8.210 nan 0.000 0.448 377 D N 3.064 123.493 120.400 0.048 0.000 2.097 377 D HA -0.103 4.534 4.640 -0.005 0.000 0.197 377 D C 0.592 176.880 176.300 -0.020 0.000 0.984 377 D CA 1.562 55.589 54.000 0.045 0.000 0.826 377 D CB 0.172 41.032 40.800 0.100 0.000 0.973 377 D HN 0.424 nan 8.370 nan 0.000 0.460 378 Q N -0.591 119.164 119.800 -0.074 0.000 2.353 378 Q HA 0.355 4.692 4.340 -0.005 0.000 0.275 378 Q C -1.742 174.003 176.000 -0.426 0.000 1.029 378 Q CA -0.594 55.038 55.803 -0.284 0.000 0.848 378 Q CB 1.900 30.439 28.738 -0.330 0.000 1.390 378 Q HN -0.215 nan 8.270 nan 0.000 0.401 379 K N 2.086 122.105 120.400 -0.634 0.000 2.267 379 K HA 0.663 4.980 4.320 -0.005 0.000 0.246 379 K C -1.126 174.871 176.600 -1.005 0.000 0.954 379 K CA -0.661 55.293 56.287 -0.555 0.000 0.824 379 K CB 1.540 33.867 32.500 -0.289 0.000 1.167 379 K HN 0.481 nan 8.250 nan 0.000 0.431 380 F N 1.026 120.724 119.950 -0.420 0.000 2.716 380 F HA 0.228 4.752 4.527 -0.005 0.000 0.354 380 F C -0.424 175.111 175.800 -0.442 0.000 1.168 380 F CA -0.995 56.533 58.000 -0.787 0.000 1.045 380 F CB 1.399 39.516 39.000 -1.471 0.000 1.311 380 F HN 0.020 nan 8.300 nan 0.000 0.477 381 V N 3.087 123.014 119.914 0.022 0.000 2.465 381 V HA 0.814 4.931 4.120 -0.005 0.000 0.279 381 V C 0.046 176.359 176.094 0.366 0.000 1.045 381 V CA -0.532 61.860 62.300 0.153 0.000 0.938 381 V CB 1.205 33.074 31.823 0.078 0.000 0.986 381 V HN 0.803 nan 8.190 nan 0.000 0.467 382 A N 6.293 129.281 122.820 0.279 0.000 2.398 382 A HA 0.871 5.189 4.320 -0.005 0.000 0.301 382 A C -1.007 176.649 177.584 0.120 0.000 1.041 382 A CA -0.493 51.684 52.037 0.234 0.000 0.711 382 A CB 1.148 20.328 19.000 0.300 0.000 1.240 382 A HN 0.734 nan 8.150 nan 0.000 0.420 383 I N 1.852 122.469 120.570 0.080 0.000 2.406 383 I HA 0.445 4.612 4.170 -0.005 0.000 0.290 383 I C -0.111 176.033 176.117 0.046 0.000 0.999 383 I CA -0.239 61.092 61.300 0.052 0.000 1.124 383 I CB 2.166 40.188 38.000 0.037 0.000 1.289 383 I HN 0.542 nan 8.210 nan 0.000 0.441 384 S N 3.985 119.712 115.700 0.044 0.000 2.526 384 S HA 0.409 4.876 4.470 -0.005 0.000 0.293 384 S C -1.003 173.609 174.600 0.020 0.000 1.092 384 S CA -0.844 57.386 58.200 0.050 0.000 0.980 384 S CB 1.822 65.066 63.200 0.073 0.000 1.048 384 S HN 0.436 nan 8.310 nan 0.000 0.483 385 D N 1.953 122.367 120.400 0.024 0.000 2.256 385 D HA 0.377 5.014 4.640 -0.005 0.000 0.250 385 D C -0.392 175.810 176.300 -0.162 0.000 1.093 385 D CA -0.098 53.841 54.000 -0.101 0.000 0.882 385 D CB 0.813 41.555 40.800 -0.097 0.000 1.185 385 D HN 0.307 nan 8.370 nan 0.000 0.437 386 L N 2.422 123.471 121.223 -0.290 0.000 2.307 386 L HA 0.395 4.732 4.340 -0.005 0.000 0.282 386 L C -0.612 176.001 176.870 -0.427 0.000 1.051 386 L CA -0.736 53.978 54.840 -0.211 0.000 0.804 386 L CB 0.556 42.544 42.059 -0.118 0.000 1.197 386 L HN 0.280 nan 8.230 nan 0.000 0.431 387 Y N 0.777 121.063 120.300 -0.022 0.000 2.536 387 Y HA 0.499 5.046 4.550 -0.005 0.000 0.347 387 Y C -0.209 175.674 175.900 -0.028 0.000 1.000 387 Y CA -0.895 57.192 58.100 -0.021 0.000 1.051 387 Y CB 2.178 40.625 38.460 -0.020 0.000 1.259 387 Y HN 0.535 nan 8.280 nan 0.000 0.468 388 E N 2.174 122.462 120.200 0.145 0.000 2.331 388 E HA 0.471 4.819 4.350 -0.005 0.000 0.275 388 E C -3.300 173.347 176.600 0.078 0.000 0.895 388 E CA -2.589 53.857 56.400 0.077 0.000 0.753 388 E CB 2.864 32.589 29.700 0.042 0.000 1.216 388 E HN 0.144 nan 8.360 nan 0.000 0.434 389 P HA 0.044 nan 4.420 nan 0.000 0.269 389 P C 0.586 177.905 177.300 0.033 0.000 1.209 389 P CA -0.107 63.016 63.100 0.038 0.000 0.776 389 P CB 0.800 32.517 31.700 0.029 0.000 0.876 390 I N -2.248 118.336 120.570 0.022 0.000 3.927 390 I HA 0.451 4.618 4.170 -0.005 0.000 0.332 390 I C -0.327 175.793 176.117 0.004 0.000 1.485 390 I CA -0.101 61.209 61.300 0.017 0.000 1.131 390 I CB 0.205 38.216 38.000 0.018 0.000 1.092 390 I HN 0.032 nan 8.210 nan 0.000 0.410 391 D N 1.785 122.183 120.400 -0.003 0.000 2.890 391 D HA 0.091 4.728 4.640 -0.005 0.000 0.233 391 D C -0.099 176.190 176.300 -0.018 0.000 1.306 391 D CA -0.391 53.595 54.000 -0.023 0.000 0.929 391 D CB 1.744 42.514 40.800 -0.051 0.000 1.512 391 D HN 0.258 nan 8.370 nan 0.000 0.568 392 D N 2.717 123.117 120.400 -0.000 0.000 2.328 392 D HA 0.164 4.801 4.640 -0.005 0.000 0.226 392 D C 1.436 177.760 176.300 0.039 0.000 1.066 392 D CA 0.501 54.528 54.000 0.046 0.000 0.861 392 D CB -0.254 40.588 40.800 0.070 0.000 0.912 392 D HN 0.718 nan 8.370 nan 0.000 0.521 393 G N 0.629 109.347 108.800 -0.136 0.000 2.189 393 G HA2 -0.421 3.536 3.960 -0.005 0.000 0.267 393 G HA3 -0.421 3.536 3.960 -0.005 0.000 0.267 393 G C 1.314 176.081 174.900 -0.222 0.000 0.975 393 G CA 1.207 46.038 45.100 -0.448 0.000 0.644 393 G HN 0.647 nan 8.290 nan 0.000 0.537 394 S N 0.020 115.714 115.700 -0.011 0.000 2.372 394 S HA -0.175 4.292 4.470 -0.005 0.000 0.227 394 S C 1.792 176.393 174.600 0.001 0.000 1.044 394 S CA 2.296 60.523 58.200 0.046 0.000 1.050 394 S CB -0.254 62.967 63.200 0.035 0.000 0.901 394 S HN 0.672 nan 8.310 nan 0.000 0.447 395 E N 1.421 121.593 120.200 -0.047 0.000 2.152 395 E HA 0.102 4.449 4.350 -0.005 0.000 0.195 395 E C 2.512 179.059 176.600 -0.088 0.000 0.934 395 E CA 0.741 57.112 56.400 -0.047 0.000 0.869 395 E CB -0.481 29.197 29.700 -0.037 0.000 0.842 395 E HN 0.647 nan 8.360 nan 0.000 0.472 396 S N 0.730 116.351 115.700 -0.133 0.000 2.400 396 S HA -0.257 4.210 4.470 -0.005 0.000 0.232 396 S C 0.887 175.343 174.600 -0.240 0.000 1.025 396 S CA 1.047 59.147 58.200 -0.166 0.000 0.993 396 S CB -0.227 62.866 63.200 -0.180 0.000 0.808 396 S HN 0.151 nan 8.310 nan 0.000 0.478 397 Q N -0.782 118.785 119.800 -0.389 0.000 2.489 397 Q HA -0.117 4.220 4.340 -0.005 0.000 0.259 397 Q C -0.944 174.580 176.000 -0.792 0.000 0.934 397 Q CA 0.841 56.324 55.803 -0.533 0.000 1.131 397 Q CB -2.525 26.141 28.738 -0.121 0.000 1.472 397 Q HN 0.618 nan 8.270 nan 0.000 0.560 398 V N 1.521 120.946 119.914 -0.816 0.000 2.328 398 V HA 0.424 4.542 4.120 -0.005 0.000 0.278 398 V C 0.045 175.714 176.094 -0.708 0.000 1.021 398 V CA -0.270 61.700 62.300 -0.551 0.000 0.838 398 V CB 0.479 32.133 31.823 -0.282 0.000 0.999 398 V HN 0.127 nan 8.190 nan 0.000 0.447 399 F N 3.704 123.622 119.950 -0.053 0.000 2.293 399 F HA 0.428 4.953 4.527 -0.003 0.000 0.370 399 F C 0.505 176.278 175.800 -0.045 0.000 1.090 399 F CA -0.438 57.534 58.000 -0.046 0.000 1.133 399 F CB 0.931 39.899 39.000 -0.053 0.000 1.360 399 F HN 0.448 nan 8.300 nan 0.000 0.489 400 C N 3.183 122.524 119.300 0.069 0.000 2.463 400 C HA 0.720 5.177 4.460 -0.005 0.000 0.380 400 C C 0.707 175.727 174.990 0.050 0.000 1.264 400 C CA -0.339 58.704 59.018 0.042 0.000 2.161 400 C CB -0.266 27.482 27.740 0.013 0.000 2.515 400 C HN 0.929 nan 8.230 nan 0.000 0.565 401 S N 4.010 119.725 115.700 0.026 0.000 2.730 401 S HA 0.640 5.108 4.470 -0.005 0.000 0.284 401 S C -0.297 174.286 174.600 -0.029 0.000 1.153 401 S CA -0.666 57.535 58.200 0.000 0.000 0.995 401 S CB 0.525 63.712 63.200 -0.022 0.000 1.058 401 S HN 0.899 nan 8.310 nan 0.000 0.552 402 C N 1.719 120.980 119.300 -0.065 0.000 2.370 402 C HA 0.677 5.135 4.460 -0.005 0.000 0.354 402 C C 1.084 175.944 174.990 -0.216 0.000 1.218 402 C CA -0.589 58.384 59.018 -0.076 0.000 2.154 402 C CB 0.784 28.499 27.740 -0.042 0.000 2.391 402 C HN 0.953 nan 8.230 nan 0.000 0.540 403 S N 0.478 116.094 115.700 -0.139 0.000 2.576 403 S HA 0.162 4.629 4.470 -0.005 0.000 0.272 403 S C -0.734 173.698 174.600 -0.281 0.000 1.352 403 S CA -0.141 57.938 58.200 -0.203 0.000 1.021 403 S CB 0.047 63.252 63.200 0.009 0.000 0.887 403 S HN 0.582 nan 8.310 nan 0.000 0.542 404 Y N 1.835 122.165 120.300 0.050 0.000 2.436 404 Y HA 0.155 4.702 4.550 -0.006 0.000 0.336 404 Y C 1.050 176.930 175.900 -0.033 0.000 1.049 404 Y CA -0.811 57.293 58.100 0.007 0.000 1.294 404 Y CB 0.096 38.557 38.460 0.001 0.000 1.179 404 Y HN 0.647 nan 8.280 nan 0.000 0.520 405 D N 1.435 121.866 120.400 0.052 0.000 2.414 405 D HA 0.207 4.844 4.640 -0.005 0.000 0.259 405 D C 1.023 177.267 176.300 -0.094 0.000 1.269 405 D CA -0.152 53.836 54.000 -0.019 0.000 1.028 405 D CB 0.547 41.328 40.800 -0.031 0.000 1.093 405 D HN 0.483 nan 8.370 nan 0.000 0.545 406 A N -0.817 121.930 122.820 -0.121 0.000 2.119 406 A HA 0.073 4.390 4.320 -0.005 0.000 0.217 406 A C 1.225 178.459 177.584 -0.584 0.000 1.153 406 A CA 1.077 52.998 52.037 -0.193 0.000 0.692 406 A CB -1.429 17.562 19.000 -0.016 0.000 0.799 406 A HN 0.754 nan 8.150 nan 0.000 0.458 407 T N -1.403 112.669 114.554 -0.804 0.000 2.937 407 T HA 0.228 4.575 4.350 -0.005 0.000 0.316 407 T C 0.657 174.710 174.700 -1.079 0.000 1.079 407 T CA 0.617 61.853 62.100 -1.440 0.000 1.131 407 T CB 0.548 68.826 68.868 -0.982 0.000 1.000 407 T HN 0.463 nan 8.240 nan 0.000 0.549 408 T N -0.666 113.212 114.554 -1.127 0.000 3.251 408 T HA 0.327 4.675 4.350 -0.005 0.000 0.259 408 T C -0.086 174.230 174.700 -0.640 0.000 0.998 408 T CA -0.568 61.087 62.100 -0.742 0.000 0.905 408 T CB -0.955 67.577 68.868 -0.559 0.000 1.067 408 T HN 1.032 nan 8.240 nan 0.000 0.569 409 H N -2.625 116.217 119.070 -0.380 0.000 2.985 409 H HA 0.574 5.130 4.556 0.001 0.000 0.360 409 H C -0.520 174.673 175.328 -0.225 0.000 1.221 409 H CA -2.032 53.900 56.048 -0.193 0.000 1.121 409 H CB 0.139 29.941 29.762 0.066 0.000 1.854 409 H HN -0.087 nan 8.280 nan 0.000 0.551 410 F N 0.366 120.461 119.950 0.242 0.000 2.811 410 F HA 0.115 4.637 4.527 -0.007 0.000 0.301 410 F C 1.666 177.560 175.800 0.156 0.000 1.151 410 F CA 0.174 58.270 58.000 0.160 0.000 1.412 410 F CB -0.126 38.949 39.000 0.125 0.000 1.113 410 F HN 0.605 nan 8.300 nan 0.000 0.579 411 E N 0.356 120.757 120.200 0.335 0.000 2.055 411 E HA -0.262 4.085 4.350 -0.005 0.000 0.209 411 E C 2.513 179.210 176.600 0.163 0.000 1.036 411 E CA 2.598 59.113 56.400 0.191 0.000 0.849 411 E CB -0.892 28.884 29.700 0.125 0.000 0.767 411 E HN 0.382 nan 8.360 nan 0.000 0.461 412 T N -2.823 111.830 114.554 0.165 0.000 2.881 412 T HA -0.105 4.243 4.350 -0.005 0.000 0.270 412 T C 1.968 176.754 174.700 0.144 0.000 1.068 412 T CA 1.675 63.850 62.100 0.124 0.000 1.131 412 T CB -0.612 68.310 68.868 0.090 0.000 0.871 412 T HN 0.023 nan 8.240 nan 0.000 0.479 413 T N 0.733 115.414 114.554 0.213 0.000 2.857 413 T HA -0.053 4.294 4.350 -0.005 0.000 0.266 413 T C 2.249 177.082 174.700 0.221 0.000 1.048 413 T CA 0.978 63.247 62.100 0.281 0.000 1.139 413 T CB -0.856 68.314 68.868 0.504 0.000 0.874 413 T HN 0.612 nan 8.240 nan 0.000 0.455 414 C N 2.425 121.847 119.300 0.204 0.000 2.429 414 C HA -0.083 4.374 4.460 -0.005 0.000 0.277 414 C C 2.578 177.620 174.990 0.086 0.000 1.262 414 C CA 0.737 59.826 59.018 0.118 0.000 1.733 414 C CB -1.367 26.430 27.740 0.096 0.000 2.010 414 C HN 0.488 nan 8.230 nan 0.000 0.483 415 N N 1.073 119.828 118.700 0.091 0.000 2.120 415 N HA -0.138 4.599 4.740 -0.005 0.000 0.188 415 N C 1.364 176.922 175.510 0.081 0.000 1.024 415 N CA 1.929 55.026 53.050 0.079 0.000 0.852 415 N CB -0.817 37.716 38.487 0.076 0.000 1.003 415 N HN 0.666 nan 8.380 nan 0.000 0.424 416 D N 0.832 121.283 120.400 0.084 0.000 2.097 416 D HA -0.016 4.621 4.640 -0.005 0.000 0.195 416 D C 2.046 178.387 176.300 0.068 0.000 0.989 416 D CA 0.650 54.693 54.000 0.072 0.000 0.827 416 D CB -0.112 40.726 40.800 0.063 0.000 0.966 416 D HN 0.195 nan 8.370 nan 0.000 0.456 417 I N 0.186 120.795 120.570 0.065 0.000 2.179 417 I HA -0.258 3.909 4.170 -0.005 0.000 0.242 417 I C 2.400 178.541 176.117 0.040 0.000 1.088 417 I CA 1.116 62.436 61.300 0.035 0.000 1.357 417 I CB -0.206 37.792 38.000 -0.003 0.000 1.051 417 I HN 0.015 nan 8.210 nan 0.000 0.409 418 K N 0.244 120.671 120.400 0.046 0.000 2.057 418 K HA -0.244 4.073 4.320 -0.005 0.000 0.207 418 K C 1.802 178.488 176.600 0.144 0.000 1.049 418 K CA 1.923 58.266 56.287 0.093 0.000 0.931 418 K CB -0.309 32.269 32.500 0.130 0.000 0.714 418 K HN 0.250 nan 8.250 nan 0.000 0.440 419 D N 1.221 121.685 120.400 0.107 0.000 2.087 419 D HA -0.142 4.495 4.640 -0.005 0.000 0.192 419 D C 1.798 178.144 176.300 0.078 0.000 0.993 419 D CA 1.232 55.289 54.000 0.095 0.000 0.828 419 D CB -0.125 40.724 40.800 0.081 0.000 0.968 419 D HN 0.087 nan 8.370 nan 0.000 0.448 420 I N -0.339 120.273 120.570 0.069 0.000 2.194 420 I HA -0.312 3.855 4.170 -0.005 0.000 0.246 420 I C 2.235 178.310 176.117 -0.070 0.000 1.093 420 I CA 1.300 62.618 61.300 0.031 0.000 1.355 420 I CB -0.485 37.539 38.000 0.041 0.000 1.046 420 I HN 0.163 nan 8.210 nan 0.000 0.413 421 Y N 1.801 122.035 120.300 -0.110 0.000 2.145 421 Y HA -0.310 4.239 4.550 -0.001 0.000 0.286 421 Y C 2.647 178.473 175.900 -0.124 0.000 1.145 421 Y CA 1.990 60.010 58.100 -0.134 0.000 1.148 421 Y CB -0.224 38.196 38.460 -0.067 0.000 0.981 421 Y HN -0.012 nan 8.280 nan 0.000 0.507 422 K N 0.139 120.548 120.400 0.015 0.000 2.057 422 K HA -0.227 4.090 4.320 -0.005 0.000 0.207 422 K C 2.225 178.737 176.600 -0.148 0.000 1.049 422 K CA 1.699 57.961 56.287 -0.042 0.000 0.931 422 K CB -0.166 32.381 32.500 0.078 0.000 0.714 422 K HN 0.275 nan 8.250 nan 0.000 0.440 423 R N -0.160 120.272 120.500 -0.115 0.000 2.127 423 R HA -0.067 4.270 4.340 -0.005 0.000 0.238 423 R C 2.291 178.438 176.300 -0.255 0.000 1.134 423 R CA 1.886 57.947 56.100 -0.066 0.000 0.975 423 R CB -0.098 30.254 30.300 0.086 0.000 0.865 423 R HN 0.304 nan 8.270 nan 0.000 0.447 424 M N -1.341 117.877 119.600 -0.637 0.000 2.325 424 M HA 0.071 4.548 4.480 -0.005 0.000 0.265 424 M C 2.238 178.221 176.300 -0.529 0.000 1.094 424 M CA 1.237 56.005 55.300 -0.886 0.000 1.161 424 M CB 0.133 32.072 32.600 -1.101 0.000 1.358 424 M HN 0.179 nan 8.290 nan 0.000 0.446 425 A N -0.420 122.033 122.820 -0.613 0.000 2.081 425 A HA 0.371 4.689 4.320 -0.005 0.000 0.214 425 A C 1.841 179.273 177.584 -0.253 0.000 1.158 425 A CA 1.153 52.901 52.037 -0.481 0.000 0.724 425 A CB -0.504 18.040 19.000 -0.760 0.000 0.826 425 A HN 0.627 nan 8.150 nan 0.000 0.463 426 G N -1.134 107.542 108.800 -0.206 0.000 2.213 426 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.236 426 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.236 426 G C 0.425 175.290 174.900 -0.058 0.000 0.991 426 G CA 0.863 45.906 45.100 -0.095 0.000 0.629 426 G HN 1.776 nan 8.290 nan 0.000 0.517 427 S N -0.721 114.938 115.700 -0.068 0.000 2.661 427 S HA 0.898 5.365 4.470 -0.005 0.000 0.285 427 S C -0.043 174.604 174.600 0.078 0.000 1.138 427 S CA 0.232 58.435 58.200 0.005 0.000 0.855 427 S CB 1.964 65.168 63.200 0.007 0.000 1.136 427 S HN 1.897 nan 8.310 nan 0.000 0.484 428 A N 0.757 123.650 122.820 0.120 0.000 2.340 428 A HA 0.591 4.908 4.320 -0.005 0.000 0.268 428 A C -0.331 177.384 177.584 0.218 0.000 1.100 428 A CA -0.564 51.595 52.037 0.204 0.000 0.803 428 A CB -0.309 18.793 19.000 0.170 0.000 1.043 428 A HN 0.936 nan 8.150 nan 0.000 0.488 429 F N 2.060 122.035 119.950 0.041 0.000 2.557 429 F HA 0.123 4.641 4.527 -0.015 0.000 0.384 429 F C 0.401 175.956 175.800 -0.408 0.000 1.057 429 F CA 0.197 57.949 58.000 -0.413 0.000 1.169 429 F CB 0.342 38.843 39.000 -0.831 0.000 1.070 429 F HN 0.589 nan 8.300 nan 0.000 0.554 430 D N 6.962 126.942 120.400 -0.701 0.000 2.339 430 D HA 0.147 4.784 4.640 -0.005 0.000 0.241 430 D C -0.554 175.446 176.300 -0.500 0.000 1.183 430 D CA 0.012 53.779 54.000 -0.388 0.000 0.859 430 D CB 0.111 40.760 40.800 -0.251 0.000 1.067 430 D HN 0.249 nan 8.370 nan 0.000 0.484 431 F N 0.000 119.934 119.950 -0.027 0.000 2.286 431 F HA 0.000 4.538 4.527 0.018 0.000 0.279 431 F CA 0.000 58.039 58.000 0.065 0.000 1.383 431 F CB 0.000 39.080 39.000 0.133 0.000 1.145 431 F HN 0.000 nan 8.300 nan 0.000 0.574