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 2pug_1_A DATA FIRST_RESID 3 DATA SEQUENCE TIKDVAKRAN VSTTTVSHVI NKTRFVAEET RNAVWAAIKE LHYSPSAVAR DATA SEQUENCE SLKVNHTKSI GLLATSSEAA YFAEIIEAVE KNCFQKGYTL ILGNAWNNLE DATA SEQUENCE KQRAYLSMMA QKRVDGLLVM CSEYPEPLLA MLEEYRHIPM VVMDWGEAKA DATA SEQUENCE DFTDAVIDNA FEGGYMAGRY LIERGHREIG VIPGPLEQNT GAGRLAGFMK DATA SEQUENCE AMEEAMIKVP ESWIVQGDFE PESGYRAMQQ ILSQPHRPTA VFCGGDIMAM DATA SEQUENCE GALCAADEMG LRVPQDVSLI GYDNVRNARY FTPALTTIHQ PKDSLGETAF DATA SEQUENCE NMLLDRIVNK REEPQSIEVH PRLIERRSVA DGPFRDYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.585 174.700 -0.191 0.000 1.109 3 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 3 T CB 0.000 68.927 68.868 0.099 0.000 0.612 4 I N 1.343 121.803 120.570 -0.182 0.000 2.286 4 I HA -0.070 4.098 4.170 -0.002 0.000 0.248 4 I C 2.135 178.107 176.117 -0.242 0.000 1.115 4 I CA 1.621 62.714 61.300 -0.346 0.000 1.392 4 I CB -0.060 37.858 38.000 -0.136 0.000 1.065 4 I HN 0.160 nan 8.210 nan 0.000 0.418 5 K N 0.857 121.175 120.400 -0.136 0.000 2.063 5 K HA -0.225 4.093 4.320 -0.002 0.000 0.208 5 K C 1.560 178.094 176.600 -0.110 0.000 1.048 5 K CA 2.134 58.361 56.287 -0.099 0.000 0.928 5 K CB -0.081 32.383 32.500 -0.060 0.000 0.713 5 K HN 0.447 nan 8.250 nan 0.000 0.442 6 D N -0.303 120.025 120.400 -0.120 0.000 2.219 6 D HA -0.114 4.524 4.640 -0.002 0.000 0.205 6 D C 1.756 177.975 176.300 -0.135 0.000 0.970 6 D CA 0.978 54.917 54.000 -0.103 0.000 0.851 6 D CB -0.023 40.733 40.800 -0.073 0.000 0.943 6 D HN 0.101 nan 8.370 nan 0.000 0.488 7 V N 1.214 120.995 119.914 -0.222 0.000 2.446 7 V HA -0.034 4.085 4.120 -0.002 0.000 0.244 7 V C 2.675 178.668 176.094 -0.168 0.000 1.039 7 V CA 1.206 63.369 62.300 -0.229 0.000 1.045 7 V CB -0.990 30.599 31.823 -0.391 0.000 0.681 7 V HN 0.132 nan 8.190 nan 0.000 0.459 8 A N 0.257 122.978 122.820 -0.165 0.000 1.917 8 A HA -0.289 4.030 4.320 -0.002 0.000 0.219 8 A C 2.359 179.891 177.584 -0.087 0.000 1.182 8 A CA 2.447 54.412 52.037 -0.120 0.000 0.633 8 A CB -0.529 18.409 19.000 -0.104 0.000 0.819 8 A HN 0.519 nan 8.150 nan 0.000 0.448 9 K N -1.064 119.289 120.400 -0.078 0.000 2.025 9 K HA -0.141 4.178 4.320 -0.002 0.000 0.207 9 K C 2.366 178.936 176.600 -0.049 0.000 1.049 9 K CA 1.548 57.802 56.287 -0.055 0.000 0.933 9 K CB -0.145 32.326 32.500 -0.048 0.000 0.714 9 K HN 0.408 nan 8.250 nan 0.000 0.438 10 R N 0.053 120.519 120.500 -0.055 0.000 2.152 10 R HA -0.088 4.250 4.340 -0.002 0.000 0.232 10 R C 1.462 177.737 176.300 -0.041 0.000 1.117 10 R CA 1.533 57.608 56.100 -0.042 0.000 0.981 10 R CB -0.039 30.236 30.300 -0.041 0.000 0.870 10 R HN 0.190 nan 8.270 nan 0.000 0.451 11 A N 0.290 123.075 122.820 -0.057 0.000 2.348 11 A HA 0.118 4.437 4.320 -0.002 0.000 0.224 11 A C -0.288 177.267 177.584 -0.049 0.000 1.227 11 A CA 0.132 52.135 52.037 -0.055 0.000 0.885 11 A CB -0.458 18.493 19.000 -0.081 0.000 0.933 11 A HN 0.666 nan 8.150 nan 0.000 0.506 12 N N -1.152 117.521 118.700 -0.045 0.000 2.642 12 N HA -0.063 4.675 4.740 -0.002 0.000 0.269 12 N C -0.317 175.169 175.510 -0.040 0.000 1.073 12 N CA 0.537 53.564 53.050 -0.037 0.000 0.748 12 N CB -2.193 36.278 38.487 -0.027 0.000 0.894 12 N HN 1.108 nan 8.380 nan 0.000 0.548 13 V N -4.430 115.454 119.914 -0.050 0.000 3.253 13 V HA 0.863 4.982 4.120 -0.002 0.000 0.300 13 V C 0.254 176.318 176.094 -0.050 0.000 1.398 13 V CA -0.683 61.587 62.300 -0.049 0.000 1.067 13 V CB 1.535 33.319 31.823 -0.064 0.000 1.102 13 V HN 0.522 nan 8.190 nan 0.000 0.455 14 S N -0.301 115.374 115.700 -0.041 0.000 2.632 14 S HA 0.368 4.837 4.470 -0.002 0.000 0.271 14 S C 1.233 175.804 174.600 -0.048 0.000 1.260 14 S CA 0.314 58.493 58.200 -0.036 0.000 1.010 14 S CB 1.110 64.300 63.200 -0.016 0.000 0.965 14 S HN 1.818 nan 8.310 nan 0.000 0.534 15 T N -0.599 113.924 114.554 -0.052 0.000 2.833 15 T HA -0.118 4.231 4.350 -0.002 0.000 0.269 15 T C 1.732 176.402 174.700 -0.049 0.000 1.054 15 T CA 1.720 63.779 62.100 -0.069 0.000 1.135 15 T CB -1.442 67.387 68.868 -0.064 0.000 0.869 15 T HN 0.687 nan 8.240 nan 0.000 0.466 16 T N 2.005 116.551 114.554 -0.013 0.000 2.684 16 T HA -0.148 4.200 4.350 -0.002 0.000 0.267 16 T C 2.214 176.974 174.700 0.100 0.000 1.036 16 T CA 1.932 64.055 62.100 0.037 0.000 1.148 16 T CB -1.063 67.855 68.868 0.083 0.000 0.863 16 T HN 0.469 nan 8.240 nan 0.000 0.436 17 T N 1.842 116.429 114.554 0.055 0.000 2.622 17 T HA -0.112 4.237 4.350 -0.002 0.000 0.266 17 T C 2.202 176.887 174.700 -0.024 0.000 1.047 17 T CA 1.293 63.413 62.100 0.032 0.000 1.159 17 T CB -0.646 68.203 68.868 -0.032 0.000 0.863 17 T HN 0.139 nan 8.240 nan 0.000 0.422 18 V N 1.540 121.401 119.914 -0.088 0.000 2.278 18 V HA -0.230 3.888 4.120 -0.002 0.000 0.251 18 V C 2.707 178.714 176.094 -0.145 0.000 1.062 18 V CA 2.283 64.487 62.300 -0.159 0.000 1.038 18 V CB -1.044 30.673 31.823 -0.176 0.000 0.646 18 V HN 0.603 nan 8.190 nan 0.000 0.447 19 S N -0.964 114.673 115.700 -0.105 0.000 2.348 19 S HA -0.288 4.181 4.470 -0.002 0.000 0.221 19 S C 2.057 176.578 174.600 -0.131 0.000 1.033 19 S CA 1.772 59.897 58.200 -0.125 0.000 1.010 19 S CB -0.582 62.518 63.200 -0.166 0.000 0.891 19 S HN 0.712 nan 8.310 nan 0.000 0.442 20 H N 0.650 119.676 119.070 -0.074 0.000 2.353 20 H HA -0.092 4.462 4.556 -0.003 0.000 0.298 20 H C 2.469 177.748 175.328 -0.082 0.000 1.103 20 H CA 1.931 57.942 56.048 -0.061 0.000 1.293 20 H CB -0.839 28.890 29.762 -0.055 0.000 1.372 20 H HN 0.496 nan 8.280 nan 0.000 0.501 21 V N 0.050 119.945 119.914 -0.032 0.000 2.453 21 V HA -0.122 3.997 4.120 -0.002 0.000 0.247 21 V C 2.368 178.387 176.094 -0.126 0.000 1.048 21 V CA 1.241 63.468 62.300 -0.122 0.000 1.049 21 V CB -0.637 31.018 31.823 -0.280 0.000 0.672 21 V HN 0.251 nan 8.190 nan 0.000 0.457 22 I N 1.315 121.766 120.570 -0.199 0.000 2.286 22 I HA -0.184 3.985 4.170 -0.002 0.000 0.248 22 I C 1.981 178.127 176.117 0.049 0.000 1.115 22 I CA 2.020 63.253 61.300 -0.112 0.000 1.392 22 I CB -0.272 37.674 38.000 -0.091 0.000 1.065 22 I HN 0.508 nan 8.210 nan 0.000 0.418 23 N N 0.580 119.288 118.700 0.013 0.000 2.230 23 N HA 0.050 4.789 4.740 -0.002 0.000 0.202 23 N C -0.175 175.370 175.510 0.059 0.000 1.119 23 N CA -0.020 53.049 53.050 0.032 0.000 0.851 23 N CB 0.569 39.048 38.487 -0.013 0.000 0.990 23 N HN 0.131 nan 8.380 nan 0.000 0.497 24 K N 0.281 120.728 120.400 0.078 0.000 3.071 24 K HA -0.178 4.141 4.320 -0.002 0.000 0.262 24 K C 0.844 177.508 176.600 0.108 0.000 0.977 24 K CA 0.709 57.052 56.287 0.093 0.000 0.721 24 K CB -1.551 31.006 32.500 0.094 0.000 1.293 24 K HN 0.139 nan 8.250 nan 0.000 0.475 25 T N -0.691 113.950 114.554 0.145 0.000 3.100 25 T HA 0.027 4.375 4.350 -0.002 0.000 0.253 25 T C 0.365 175.228 174.700 0.273 0.000 1.118 25 T CA 0.791 62.999 62.100 0.181 0.000 1.058 25 T CB 0.033 68.954 68.868 0.090 0.000 0.953 25 T HN 0.564 nan 8.240 nan 0.000 0.515 26 R N -0.929 119.720 120.500 0.248 0.000 2.709 26 R HA 0.357 4.696 4.340 -0.002 0.000 0.270 26 R C -1.470 174.860 176.300 0.050 0.000 1.038 26 R CA -0.923 55.229 56.100 0.086 0.000 0.872 26 R CB -0.180 30.027 30.300 -0.155 0.000 1.259 26 R HN 0.041 nan 8.270 nan 0.000 0.473 27 F N 2.549 122.471 119.950 -0.046 0.000 2.572 27 F HA 0.418 4.943 4.527 -0.003 0.000 0.370 27 F C -0.803 174.967 175.800 -0.049 0.000 1.103 27 F CA 0.803 58.785 58.000 -0.030 0.000 1.286 27 F CB 0.884 39.870 39.000 -0.023 0.000 1.105 27 F HN 0.252 nan 8.300 nan 0.000 0.583 28 V N 5.333 124.590 119.914 -1.095 0.000 2.841 28 V HA 0.616 4.734 4.120 -0.002 0.000 0.310 28 V C -0.090 175.432 176.094 -0.954 0.000 1.090 28 V CA -1.045 60.818 62.300 -0.728 0.000 0.930 28 V CB 1.275 32.876 31.823 -0.369 0.000 1.014 28 V HN 1.088 nan 8.190 nan 0.000 0.425 29 A N 1.822 124.406 122.820 -0.393 0.000 2.555 29 A HA 0.163 4.481 4.320 -0.002 0.000 0.233 29 A C 1.188 178.667 177.584 -0.175 0.000 1.060 29 A CA 0.416 52.355 52.037 -0.164 0.000 0.759 29 A CB -0.001 18.989 19.000 -0.016 0.000 0.995 29 A HN 1.027 nan 8.150 nan 0.000 0.506 30 E N 0.602 120.758 120.200 -0.073 0.000 2.017 30 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 30 E C 1.719 178.313 176.600 -0.011 0.000 0.997 30 E CA 1.467 57.849 56.400 -0.030 0.000 0.804 30 E CB -0.109 29.607 29.700 0.026 0.000 0.757 30 E HN 0.873 nan 8.360 nan 0.000 0.448 31 E N -0.406 119.795 120.200 0.003 0.000 2.136 31 E HA -0.250 4.099 4.350 -0.002 0.000 0.208 31 E C 2.031 178.626 176.600 -0.009 0.000 1.035 31 E CA 2.057 58.461 56.400 0.007 0.000 0.838 31 E CB -0.035 29.671 29.700 0.010 0.000 0.748 31 E HN 0.284 nan 8.360 nan 0.000 0.459 32 T N 0.082 114.614 114.554 -0.036 0.000 2.701 32 T HA -0.146 4.203 4.350 -0.002 0.000 0.263 32 T C 1.890 176.543 174.700 -0.079 0.000 1.040 32 T CA 1.162 63.226 62.100 -0.060 0.000 1.147 32 T CB -0.281 68.538 68.868 -0.082 0.000 0.865 32 T HN 0.168 nan 8.240 nan 0.000 0.426 33 R N 1.100 121.548 120.500 -0.088 0.000 2.113 33 R HA -0.169 4.169 4.340 -0.002 0.000 0.244 33 R C 2.287 178.603 176.300 0.026 0.000 1.142 33 R CA 2.101 58.156 56.100 -0.075 0.000 0.953 33 R CB -0.409 29.884 30.300 -0.011 0.000 0.860 33 R HN 0.543 nan 8.270 nan 0.000 0.438 34 N N -0.393 118.362 118.700 0.091 0.000 2.013 34 N HA -0.213 4.526 4.740 -0.002 0.000 0.195 34 N C 1.883 177.458 175.510 0.107 0.000 1.051 34 N CA 1.282 54.424 53.050 0.154 0.000 0.851 34 N CB -0.298 38.242 38.487 0.089 0.000 1.044 34 N HN 0.263 nan 8.380 nan 0.000 0.422 35 A N 1.061 123.899 122.820 0.030 0.000 1.915 35 A HA -0.203 4.116 4.320 -0.002 0.000 0.220 35 A C 2.466 180.033 177.584 -0.029 0.000 1.198 35 A CA 1.698 53.736 52.037 0.002 0.000 0.647 35 A CB -1.140 17.847 19.000 -0.022 0.000 0.825 35 A HN 0.165 nan 8.150 nan 0.000 0.456 36 V N -2.262 117.587 119.914 -0.109 0.000 2.255 36 V HA -0.315 3.804 4.120 -0.002 0.000 0.247 36 V C 2.274 178.248 176.094 -0.199 0.000 1.051 36 V CA 2.083 64.248 62.300 -0.226 0.000 1.018 36 V CB -0.987 30.602 31.823 -0.390 0.000 0.641 36 V HN 0.812 nan 8.190 nan 0.000 0.445 37 W N -0.241 121.051 121.300 -0.013 0.000 2.338 37 W HA -0.163 4.498 4.660 0.001 0.000 0.304 37 W C 2.589 179.102 176.519 -0.010 0.000 1.212 37 W CA 1.239 58.581 57.345 -0.005 0.000 1.264 37 W CB -0.518 28.936 29.460 -0.010 0.000 1.142 37 W HN 0.230 nan 8.180 nan 0.000 0.512 38 A N 0.795 123.747 122.820 0.220 0.000 1.849 38 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 38 A C 2.037 179.668 177.584 0.078 0.000 1.202 38 A CA 2.980 55.089 52.037 0.119 0.000 0.629 38 A CB -1.538 17.504 19.000 0.070 0.000 0.834 38 A HN 0.255 nan 8.150 nan 0.000 0.447 39 A N -0.277 122.563 122.820 0.034 0.000 1.883 39 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 39 A C 2.103 179.704 177.584 0.029 0.000 1.186 39 A CA 1.653 53.692 52.037 0.004 0.000 0.624 39 A CB -0.678 18.293 19.000 -0.049 0.000 0.822 39 A HN 0.502 nan 8.150 nan 0.000 0.444 40 I N -0.800 119.800 120.570 0.049 0.000 2.236 40 I HA -0.286 3.883 4.170 -0.002 0.000 0.249 40 I C 2.274 178.500 176.117 0.182 0.000 1.102 40 I CA 1.804 63.190 61.300 0.143 0.000 1.365 40 I CB -0.555 37.593 38.000 0.248 0.000 1.051 40 I HN 0.250 nan 8.210 nan 0.000 0.420 41 K N 0.932 121.416 120.400 0.139 0.000 2.021 41 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 41 K C 1.897 178.473 176.600 -0.040 0.000 1.047 41 K CA 1.013 57.321 56.287 0.034 0.000 0.943 41 K CB -0.596 31.919 32.500 0.025 0.000 0.725 41 K HN 0.408 nan 8.250 nan 0.000 0.439 42 E N 0.937 121.148 120.200 0.018 0.000 2.038 42 E HA -0.150 4.199 4.350 -0.002 0.000 0.195 42 E C 1.761 178.425 176.600 0.106 0.000 1.000 42 E CA 0.845 57.271 56.400 0.044 0.000 0.803 42 E CB -0.242 29.485 29.700 0.046 0.000 0.750 42 E HN 0.056 nan 8.360 nan 0.000 0.448 43 L N 0.439 121.721 121.223 0.098 0.000 2.450 43 L HA -0.090 4.248 4.340 -0.002 0.000 0.224 43 L C -0.025 176.993 176.870 0.247 0.000 1.149 43 L CA 1.179 56.098 54.840 0.132 0.000 0.816 43 L CB -1.231 40.870 42.059 0.070 0.000 0.932 43 L HN 0.402 nan 8.230 nan 0.000 0.449 44 H N -1.984 117.155 119.070 0.114 0.000 2.794 44 H HA -0.239 4.316 4.556 -0.003 0.000 0.334 44 H C -0.347 175.086 175.328 0.175 0.000 1.154 44 H CA 0.248 56.366 56.048 0.117 0.000 1.129 44 H CB -1.410 28.398 29.762 0.077 0.000 1.600 44 H HN 0.213 nan 8.280 nan 0.000 0.410 45 Y N 1.456 121.819 120.300 0.106 0.000 2.308 45 Y HA 0.504 5.053 4.550 -0.002 0.000 0.329 45 Y C -0.224 175.726 175.900 0.083 0.000 1.111 45 Y CA -0.522 57.628 58.100 0.083 0.000 1.179 45 Y CB 1.569 40.059 38.460 0.049 0.000 1.201 45 Y HN 0.328 nan 8.280 nan 0.000 0.483 46 S N 8.425 123.821 115.700 -0.506 0.000 2.789 46 S HA 0.489 4.957 4.470 -0.002 0.000 0.286 46 S C -2.973 171.116 174.600 -0.853 0.000 1.153 46 S CA -1.523 56.357 58.200 -0.534 0.000 1.084 46 S CB 0.403 63.497 63.200 -0.177 0.000 1.036 46 S HN 0.496 nan 8.310 nan 0.000 0.484 47 P HA 0.079 nan 4.420 nan 0.000 0.264 47 P C -0.339 176.824 177.300 -0.229 0.000 1.193 47 P CA 0.060 62.793 63.100 -0.612 0.000 0.763 47 P CB 0.433 31.950 31.700 -0.304 0.000 0.810 48 S N 1.935 117.586 115.700 -0.082 0.000 2.455 48 S HA 0.343 4.812 4.470 -0.002 0.000 0.278 48 S C 1.375 175.953 174.600 -0.036 0.000 1.216 48 S CA -0.095 58.081 58.200 -0.040 0.000 1.055 48 S CB 0.724 63.927 63.200 0.005 0.000 0.939 48 S HN 0.480 nan 8.310 nan 0.000 0.494 49 A N 4.741 127.536 122.820 -0.041 0.000 1.902 49 A HA -0.020 4.299 4.320 -0.002 0.000 0.217 49 A C 2.263 179.826 177.584 -0.035 0.000 1.181 49 A CA 1.556 53.570 52.037 -0.039 0.000 0.623 49 A CB -1.317 17.664 19.000 -0.032 0.000 0.818 49 A HN 1.648 nan 8.150 nan 0.000 0.443 50 V N -0.788 119.112 119.914 -0.023 0.000 2.392 50 V HA -0.143 3.976 4.120 -0.002 0.000 0.249 50 V C 2.455 178.535 176.094 -0.023 0.000 1.059 50 V CA 2.375 64.664 62.300 -0.018 0.000 1.051 50 V CB -1.090 30.730 31.823 -0.005 0.000 0.658 50 V HN 0.586 nan 8.190 nan 0.000 0.455 51 A N 0.920 123.728 122.820 -0.019 0.000 1.845 51 A HA -0.216 4.103 4.320 -0.002 0.000 0.215 51 A C 2.450 180.012 177.584 -0.038 0.000 1.195 51 A CA 2.222 54.248 52.037 -0.018 0.000 0.616 51 A CB -0.894 18.104 19.000 -0.003 0.000 0.832 51 A HN 0.687 nan 8.150 nan 0.000 0.443 52 R N -0.017 120.456 120.500 -0.046 0.000 2.112 52 R HA -0.167 4.172 4.340 -0.002 0.000 0.242 52 R C 2.282 178.512 176.300 -0.118 0.000 1.137 52 R CA 2.327 58.382 56.100 -0.075 0.000 0.944 52 R CB -0.589 29.667 30.300 -0.073 0.000 0.857 52 R HN 0.439 nan 8.270 nan 0.000 0.435 53 S N 0.776 116.407 115.700 -0.114 0.000 2.387 53 S HA -0.171 4.298 4.470 -0.002 0.000 0.230 53 S C 1.706 176.239 174.600 -0.112 0.000 1.035 53 S CA 1.283 59.398 58.200 -0.143 0.000 1.014 53 S CB -0.396 62.760 63.200 -0.073 0.000 0.836 53 S HN 0.308 nan 8.310 nan 0.000 0.466 54 L N 1.462 122.644 121.223 -0.068 0.000 2.079 54 L HA -0.037 4.302 4.340 -0.002 0.000 0.210 54 L C 2.134 178.973 176.870 -0.052 0.000 1.081 54 L CA 1.828 56.641 54.840 -0.045 0.000 0.752 54 L CB -0.414 41.629 42.059 -0.027 0.000 0.896 54 L HN 0.060 nan 8.230 nan 0.000 0.433 55 K N -0.772 119.587 120.400 -0.068 0.000 2.029 55 K HA 0.019 4.338 4.320 -0.002 0.000 0.205 55 K C 2.057 178.608 176.600 -0.082 0.000 1.042 55 K CA 1.506 57.756 56.287 -0.062 0.000 0.949 55 K CB -0.459 32.006 32.500 -0.058 0.000 0.740 55 K HN 0.365 nan 8.250 nan 0.000 0.442 56 V N -0.329 119.498 119.914 -0.145 0.000 2.720 56 V HA -0.098 4.020 4.120 -0.002 0.000 0.256 56 V C 0.140 176.122 176.094 -0.187 0.000 1.082 56 V CA 1.629 63.809 62.300 -0.200 0.000 1.101 56 V CB -1.044 30.540 31.823 -0.399 0.000 0.693 56 V HN 0.561 nan 8.190 nan 0.000 0.479 57 N N 1.306 119.904 118.700 -0.170 0.000 2.806 57 N HA -0.179 4.560 4.740 -0.002 0.000 0.248 57 N C -0.276 175.254 175.510 0.032 0.000 1.081 57 N CA 1.080 54.098 53.050 -0.053 0.000 0.680 57 N CB -1.642 36.855 38.487 0.017 0.000 0.941 57 N HN 1.184 nan 8.380 nan 0.000 0.554 58 H N -3.258 115.820 119.070 0.012 0.000 3.141 58 H HA 0.217 4.773 4.556 -0.001 0.000 0.309 58 H C 0.309 175.635 175.328 -0.004 0.000 1.083 58 H CA -0.217 55.840 56.048 0.015 0.000 1.466 58 H CB 0.116 29.888 29.762 0.016 0.000 2.095 58 H HN 0.100 nan 8.280 nan 0.000 0.467 59 T N -0.408 114.242 114.554 0.159 0.000 3.067 59 T HA -0.027 4.322 4.350 -0.002 0.000 0.261 59 T C 0.970 175.715 174.700 0.074 0.000 1.110 59 T CA 0.461 62.614 62.100 0.087 0.000 1.113 59 T CB -0.137 68.777 68.868 0.075 0.000 0.917 59 T HN 0.615 nan 8.240 nan 0.000 0.499 60 K N 1.547 121.994 120.400 0.078 0.000 3.096 60 K HA -0.146 4.173 4.320 -0.002 0.000 0.266 60 K C -0.462 176.086 176.600 -0.087 0.000 1.043 60 K CA 0.736 56.883 56.287 -0.232 0.000 0.758 60 K CB -2.049 30.283 32.500 -0.279 0.000 1.260 60 K HN 0.867 nan 8.250 nan 0.000 0.481 61 S N -0.843 114.950 115.700 0.156 0.000 2.548 61 S HA 0.770 5.239 4.470 -0.002 0.000 0.276 61 S C -0.442 174.297 174.600 0.233 0.000 1.129 61 S CA -0.793 57.527 58.200 0.200 0.000 0.931 61 S CB 1.971 65.233 63.200 0.104 0.000 1.068 61 S HN 0.609 nan 8.310 nan 0.000 0.480 62 I N 0.051 120.751 120.570 0.218 0.000 2.603 62 I HA 0.937 5.106 4.170 -0.002 0.000 0.300 62 I C 0.016 176.168 176.117 0.059 0.000 1.017 62 I CA -0.454 60.920 61.300 0.122 0.000 1.098 62 I CB 1.670 39.726 38.000 0.094 0.000 1.279 62 I HN 0.863 nan 8.210 nan 0.000 0.437 63 G N 5.798 114.603 108.800 0.008 0.000 2.356 63 G HA2 0.578 4.537 3.960 -0.002 0.000 0.322 63 G HA3 0.578 4.537 3.960 -0.002 0.000 0.322 63 G C -1.479 173.375 174.900 -0.078 0.000 1.125 63 G CA -0.545 44.534 45.100 -0.036 0.000 0.885 63 G HN 0.665 nan 8.290 nan 0.000 0.467 64 L N 3.337 124.491 121.223 -0.116 0.000 2.295 64 L HA 0.474 4.813 4.340 -0.002 0.000 0.281 64 L C -0.636 176.092 176.870 -0.238 0.000 1.018 64 L CA -1.292 53.453 54.840 -0.158 0.000 0.841 64 L CB 1.266 43.236 42.059 -0.149 0.000 1.218 64 L HN 0.343 nan 8.230 nan 0.000 0.424 65 L N 5.506 126.590 121.223 -0.231 0.000 2.358 65 L HA 0.642 4.980 4.340 -0.002 0.000 0.274 65 L C 0.302 176.989 176.870 -0.305 0.000 1.136 65 L CA 0.079 54.751 54.840 -0.280 0.000 0.970 65 L CB -0.010 41.929 42.059 -0.201 0.000 1.314 65 L HN 0.742 nan 8.230 nan 0.000 0.427 66 A N 2.650 125.238 122.820 -0.387 0.000 2.252 66 A HA 0.594 4.912 4.320 -0.002 0.000 0.305 66 A C 1.109 178.367 177.584 -0.544 0.000 1.097 66 A CA -0.011 51.744 52.037 -0.469 0.000 0.849 66 A CB 0.572 19.267 19.000 -0.507 0.000 1.142 66 A HN 0.630 nan 8.150 nan 0.000 0.499 67 T N 0.114 114.245 114.554 -0.705 0.000 2.814 67 T HA 0.187 4.536 4.350 -0.002 0.000 0.254 67 T C 0.827 174.935 174.700 -0.987 0.000 1.037 67 T CA 1.583 63.269 62.100 -0.690 0.000 1.143 67 T CB -0.169 68.335 68.868 -0.607 0.000 0.866 67 T HN 1.180 nan 8.240 nan 0.000 0.431 68 S N -0.285 114.777 115.700 -1.063 0.000 2.565 68 S HA 0.433 4.901 4.470 -0.002 0.000 0.269 68 S C 0.195 174.468 174.600 -0.545 0.000 1.153 68 S CA -0.072 57.516 58.200 -1.021 0.000 0.835 68 S CB 1.563 64.122 63.200 -1.068 0.000 1.122 68 S HN 0.163 nan 8.310 nan 0.000 0.462 69 S N 0.979 116.505 115.700 -0.290 0.000 2.540 69 S HA 0.259 4.728 4.470 -0.002 0.000 0.222 69 S C 1.202 175.818 174.600 0.027 0.000 1.008 69 S CA -0.134 57.999 58.200 -0.111 0.000 0.939 69 S CB 0.047 63.178 63.200 -0.115 0.000 0.865 69 S HN 0.657 nan 8.310 nan 0.000 0.499 70 E N 2.839 123.084 120.200 0.074 0.000 2.028 70 E HA 0.119 4.467 4.350 -0.002 0.000 0.191 70 E C 0.987 177.663 176.600 0.126 0.000 0.988 70 E CA 0.777 57.247 56.400 0.118 0.000 0.799 70 E CB -0.456 29.347 29.700 0.172 0.000 0.755 70 E HN 0.615 nan 8.360 nan 0.000 0.447 71 A N 0.948 123.869 122.820 0.169 0.000 2.580 71 A HA 0.142 4.461 4.320 -0.002 0.000 0.244 71 A C 1.469 179.097 177.584 0.074 0.000 1.045 71 A CA 0.790 52.899 52.037 0.120 0.000 0.761 71 A CB 0.119 19.172 19.000 0.088 0.000 0.962 71 A HN 0.346 nan 8.150 nan 0.000 0.512 72 A N 3.152 126.007 122.820 0.059 0.000 1.881 72 A HA -0.252 4.067 4.320 -0.002 0.000 0.219 72 A C 1.964 179.563 177.584 0.026 0.000 1.215 72 A CA 2.435 54.506 52.037 0.056 0.000 0.648 72 A CB -1.247 17.805 19.000 0.087 0.000 0.832 72 A HN 1.440 nan 8.150 nan 0.000 0.455 73 Y N -0.346 119.844 120.300 -0.182 0.000 2.014 73 Y HA -0.292 4.257 4.550 -0.002 0.000 0.272 73 Y C 2.076 177.862 175.900 -0.190 0.000 1.164 73 Y CA 2.114 60.047 58.100 -0.278 0.000 1.114 73 Y CB -0.897 37.235 38.460 -0.547 0.000 0.961 73 Y HN 0.281 nan 8.280 nan 0.000 0.489 74 F N 0.110 119.949 119.950 -0.185 0.000 2.069 74 F HA -0.205 4.321 4.527 -0.002 0.000 0.298 74 F C 2.762 178.433 175.800 -0.215 0.000 1.113 74 F CA 1.297 59.134 58.000 -0.272 0.000 1.214 74 F CB -1.672 37.221 39.000 -0.178 0.000 0.978 74 F HN 0.182 nan 8.300 nan 0.000 0.474 75 A N -0.021 122.843 122.820 0.073 0.000 1.917 75 A HA -0.258 4.061 4.320 -0.002 0.000 0.219 75 A C 2.176 179.740 177.584 -0.033 0.000 1.182 75 A CA 2.121 54.166 52.037 0.012 0.000 0.633 75 A CB -0.897 18.118 19.000 0.025 0.000 0.819 75 A HN 0.511 nan 8.150 nan 0.000 0.448 76 E N -0.576 119.592 120.200 -0.053 0.000 2.051 76 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 76 E C 1.970 178.511 176.600 -0.097 0.000 0.991 76 E CA 1.228 57.589 56.400 -0.066 0.000 0.799 76 E CB -0.348 29.316 29.700 -0.060 0.000 0.748 76 E HN 0.686 nan 8.360 nan 0.000 0.449 77 I N 1.337 121.813 120.570 -0.156 0.000 2.091 77 I HA -0.332 3.837 4.170 -0.002 0.000 0.239 77 I C 2.481 178.530 176.117 -0.113 0.000 1.061 77 I CA 1.295 62.498 61.300 -0.161 0.000 1.317 77 I CB -0.228 37.638 38.000 -0.225 0.000 1.031 77 I HN 0.105 nan 8.210 nan 0.000 0.401 78 I N 0.170 120.679 120.570 -0.102 0.000 2.091 78 I HA -0.384 3.785 4.170 -0.002 0.000 0.239 78 I C 2.579 178.644 176.117 -0.086 0.000 1.061 78 I CA 1.735 62.977 61.300 -0.097 0.000 1.317 78 I CB -0.516 37.428 38.000 -0.093 0.000 1.031 78 I HN 0.319 nan 8.210 nan 0.000 0.401 79 E N 0.557 120.713 120.200 -0.074 0.000 2.187 79 E HA -0.291 4.057 4.350 -0.002 0.000 0.199 79 E C 2.171 178.724 176.600 -0.079 0.000 1.004 79 E CA 1.360 57.718 56.400 -0.070 0.000 0.813 79 E CB -0.020 29.647 29.700 -0.055 0.000 0.736 79 E HN 0.551 nan 8.360 nan 0.000 0.468 80 A N 0.249 123.020 122.820 -0.081 0.000 1.855 80 A HA -0.141 4.178 4.320 -0.002 0.000 0.215 80 A C 2.407 179.921 177.584 -0.116 0.000 1.191 80 A CA 1.346 53.333 52.037 -0.084 0.000 0.613 80 A CB -0.730 18.226 19.000 -0.073 0.000 0.829 80 A HN 0.170 nan 8.150 nan 0.000 0.442 81 V N 1.040 120.885 119.914 -0.115 0.000 2.231 81 V HA -0.357 3.762 4.120 -0.002 0.000 0.248 81 V C 2.697 178.673 176.094 -0.197 0.000 1.054 81 V CA 2.786 65.000 62.300 -0.143 0.000 1.015 81 V CB -1.102 30.668 31.823 -0.088 0.000 0.638 81 V HN 0.916 nan 8.190 nan 0.000 0.444 82 E N 0.933 121.058 120.200 -0.126 0.000 2.086 82 E HA -0.309 4.040 4.350 -0.002 0.000 0.200 82 E C 2.056 178.593 176.600 -0.104 0.000 1.012 82 E CA 2.217 58.559 56.400 -0.098 0.000 0.812 82 E CB -0.521 29.136 29.700 -0.072 0.000 0.743 82 E HN 0.525 nan 8.360 nan 0.000 0.453 83 K N 0.066 120.398 120.400 -0.114 0.000 2.044 83 K HA -0.157 4.161 4.320 -0.002 0.000 0.210 83 K C 2.202 178.738 176.600 -0.107 0.000 1.049 83 K CA 1.640 57.879 56.287 -0.080 0.000 0.927 83 K CB -0.303 32.150 32.500 -0.078 0.000 0.713 83 K HN 0.311 nan 8.250 nan 0.000 0.443 84 N N 0.561 119.086 118.700 -0.292 0.000 2.142 84 N HA -0.142 4.596 4.740 -0.002 0.000 0.186 84 N C 2.027 177.084 175.510 -0.754 0.000 1.023 84 N CA 1.095 53.823 53.050 -0.536 0.000 0.852 84 N CB -0.256 37.769 38.487 -0.771 0.000 0.998 84 N HN 0.231 nan 8.380 nan 0.000 0.424 85 C N 0.678 119.523 119.300 -0.758 0.000 2.393 85 C HA -0.165 4.294 4.460 -0.002 0.000 0.276 85 C C 2.557 177.560 174.990 0.021 0.000 1.215 85 C CA 0.428 59.254 59.018 -0.320 0.000 1.743 85 C CB -1.508 26.209 27.740 -0.038 0.000 2.044 85 C HN 0.417 nan 8.230 nan 0.000 0.464 86 F N 2.419 122.310 119.950 -0.099 0.000 2.134 86 F HA -0.235 4.291 4.527 -0.002 0.000 0.299 86 F C 2.517 178.310 175.800 -0.012 0.000 1.097 86 F CA 2.256 60.237 58.000 -0.031 0.000 1.264 86 F CB -0.543 38.428 39.000 -0.047 0.000 1.001 86 F HN 0.415 nan 8.300 nan 0.000 0.479 87 Q N 0.004 119.802 119.800 -0.003 0.000 2.369 87 Q HA -0.065 4.273 4.340 -0.002 0.000 0.206 87 Q C 0.892 176.843 176.000 -0.080 0.000 0.963 87 Q CA 1.292 57.044 55.803 -0.085 0.000 0.894 87 Q CB -0.389 28.369 28.738 0.033 0.000 0.965 87 Q HN 0.213 nan 8.270 nan 0.000 0.475 88 K N -0.036 120.373 120.400 0.014 0.000 2.514 88 K HA 0.284 4.603 4.320 -0.002 0.000 0.207 88 K C 0.614 177.345 176.600 0.217 0.000 1.035 88 K CA 0.335 56.722 56.287 0.167 0.000 1.113 88 K CB 0.898 33.615 32.500 0.361 0.000 0.846 88 K HN 0.387 nan 8.250 nan 0.000 0.491 89 G N 1.355 110.151 108.800 -0.007 0.000 2.175 89 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.265 89 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.265 89 G C -0.135 174.745 174.900 -0.033 0.000 0.979 89 G CA 0.457 45.505 45.100 -0.086 0.000 0.663 89 G HN 0.296 nan 8.290 nan 0.000 0.533 90 Y N 0.175 120.507 120.300 0.054 0.000 2.300 90 Y HA 0.595 5.144 4.550 -0.002 0.000 0.328 90 Y C 1.229 177.182 175.900 0.088 0.000 1.270 90 Y CA 0.050 58.211 58.100 0.102 0.000 1.352 90 Y CB 1.225 39.812 38.460 0.212 0.000 1.286 90 Y HN 0.013 nan 8.280 nan 0.000 0.536 91 T N 4.157 118.837 114.554 0.211 0.000 2.795 91 T HA 0.337 4.686 4.350 -0.002 0.000 0.282 91 T C -0.916 173.871 174.700 0.146 0.000 0.980 91 T CA -0.666 61.520 62.100 0.144 0.000 1.012 91 T CB 0.209 69.129 68.868 0.087 0.000 0.936 91 T HN 0.351 nan 8.240 nan 0.000 0.457 92 L N 6.322 127.606 121.223 0.101 0.000 2.257 92 L HA 0.534 4.873 4.340 -0.002 0.000 0.290 92 L C -0.748 176.140 176.870 0.029 0.000 1.044 92 L CA -0.477 54.401 54.840 0.062 0.000 0.810 92 L CB 0.595 42.671 42.059 0.030 0.000 1.193 92 L HN 0.671 nan 8.230 nan 0.000 0.425 93 I N 6.077 126.657 120.570 0.017 0.000 2.330 93 I HA 0.170 4.339 4.170 -0.002 0.000 0.289 93 I C -0.380 175.701 176.117 -0.059 0.000 1.001 93 I CA -0.655 60.643 61.300 -0.003 0.000 1.193 93 I CB 1.861 39.870 38.000 0.015 0.000 1.345 93 I HN 0.418 nan 8.210 nan 0.000 0.461 94 L N 7.283 128.459 121.223 -0.079 0.000 2.289 94 L HA 0.818 5.156 4.340 -0.002 0.000 0.285 94 L C -0.072 176.640 176.870 -0.263 0.000 1.049 94 L CA 0.106 54.854 54.840 -0.154 0.000 0.804 94 L CB 1.438 43.427 42.059 -0.117 0.000 1.195 94 L HN 0.561 nan 8.230 nan 0.000 0.428 95 G N 3.605 112.129 108.800 -0.461 0.000 2.732 95 G HA2 0.438 4.397 3.960 -0.002 0.000 0.295 95 G HA3 0.438 4.397 3.960 -0.002 0.000 0.295 95 G C -1.477 172.942 174.900 -0.803 0.000 1.456 95 G CA -0.747 43.771 45.100 -0.970 0.000 1.050 95 G HN 0.718 nan 8.290 nan 0.000 0.525 96 N N 1.037 119.402 118.700 -0.558 0.000 2.424 96 N HA 0.483 5.222 4.740 -0.002 0.000 0.271 96 N C 0.749 176.191 175.510 -0.113 0.000 0.985 96 N CA -0.472 52.324 53.050 -0.424 0.000 0.921 96 N CB 2.323 40.512 38.487 -0.497 0.000 1.149 96 N HN 0.523 nan 8.380 nan 0.000 0.492 97 A N 2.037 124.763 122.820 -0.156 0.000 2.267 97 A HA 0.101 4.420 4.320 -0.002 0.000 0.213 97 A C -0.128 177.568 177.584 0.186 0.000 1.192 97 A CA -0.426 51.678 52.037 0.111 0.000 0.851 97 A CB -0.615 18.415 19.000 0.050 0.000 0.881 97 A HN 0.987 nan 8.150 nan 0.000 0.494 98 W N -0.259 121.029 121.300 -0.020 0.000 5.950 98 W HA -0.272 4.386 4.660 -0.003 0.000 0.383 98 W C 0.482 177.000 176.519 -0.001 0.000 1.418 98 W CA 0.872 58.214 57.345 -0.006 0.000 0.994 98 W CB -2.633 26.838 29.460 0.019 0.000 2.552 98 W HN 0.684 nan 8.180 nan 0.000 1.551 99 N N -0.616 118.131 118.700 0.078 0.000 2.740 99 N HA -0.297 4.442 4.740 -0.002 0.000 0.248 99 N C -0.433 175.130 175.510 0.089 0.000 1.062 99 N CA 0.918 54.003 53.050 0.058 0.000 0.704 99 N CB -0.792 37.750 38.487 0.091 0.000 0.968 99 N HN 0.564 nan 8.380 nan 0.000 0.547 100 N N 0.314 119.075 118.700 0.101 0.000 2.483 100 N HA 0.248 4.986 4.740 -0.002 0.000 0.267 100 N C 0.813 176.364 175.510 0.068 0.000 0.998 100 N CA -0.799 52.308 53.050 0.095 0.000 0.918 100 N CB 0.686 39.249 38.487 0.126 0.000 1.215 100 N HN -0.022 nan 8.380 nan 0.000 0.500 101 L N 2.875 124.129 121.223 0.052 0.000 1.991 101 L HA -0.232 4.107 4.340 -0.002 0.000 0.221 101 L C 1.845 178.747 176.870 0.052 0.000 1.079 101 L CA 1.943 56.812 54.840 0.048 0.000 0.778 101 L CB -0.791 41.296 42.059 0.047 0.000 0.893 101 L HN 0.709 nan 8.230 nan 0.000 0.437 102 E N -0.418 119.810 120.200 0.047 0.000 2.038 102 E HA -0.279 4.070 4.350 -0.002 0.000 0.195 102 E C 2.248 178.871 176.600 0.038 0.000 1.000 102 E CA 1.400 57.822 56.400 0.038 0.000 0.803 102 E CB -0.357 29.359 29.700 0.027 0.000 0.750 102 E HN 0.383 nan 8.360 nan 0.000 0.448 103 K N 0.875 121.309 120.400 0.056 0.000 2.113 103 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 103 K C 2.274 178.948 176.600 0.122 0.000 1.047 103 K CA 1.708 58.044 56.287 0.082 0.000 0.928 103 K CB 0.039 32.636 32.500 0.161 0.000 0.716 103 K HN 0.225 nan 8.250 nan 0.000 0.446 104 Q N 0.011 119.870 119.800 0.098 0.000 2.020 104 Q HA -0.196 4.142 4.340 -0.002 0.000 0.198 104 Q C 2.093 178.133 176.000 0.066 0.000 0.974 104 Q CA 1.531 57.385 55.803 0.086 0.000 0.829 104 Q CB -0.558 28.199 28.738 0.033 0.000 0.894 104 Q HN 0.400 nan 8.270 nan 0.000 0.433 105 R N 1.348 121.884 120.500 0.059 0.000 2.139 105 R HA -0.111 4.228 4.340 -0.002 0.000 0.243 105 R C 2.134 178.461 176.300 0.046 0.000 1.145 105 R CA 1.482 57.622 56.100 0.067 0.000 0.976 105 R CB -0.530 29.818 30.300 0.079 0.000 0.866 105 R HN 0.243 nan 8.270 nan 0.000 0.449 106 A N 0.639 123.468 122.820 0.015 0.000 1.840 106 A HA -0.084 4.234 4.320 -0.002 0.000 0.214 106 A C 1.900 179.462 177.584 -0.037 0.000 1.198 106 A CA 0.974 52.985 52.037 -0.043 0.000 0.608 106 A CB -0.899 18.024 19.000 -0.129 0.000 0.839 106 A HN 0.407 nan 8.150 nan 0.000 0.443 107 Y N -0.582 119.702 120.300 -0.026 0.000 2.165 107 Y HA -0.189 4.360 4.550 -0.003 0.000 0.286 107 Y C 2.285 178.130 175.900 -0.092 0.000 1.155 107 Y CA 1.330 59.401 58.100 -0.048 0.000 1.164 107 Y CB -0.551 37.876 38.460 -0.055 0.000 0.978 107 Y HN 0.233 nan 8.280 nan 0.000 0.513 108 L N -0.295 120.945 121.223 0.029 0.000 1.989 108 L HA -0.259 4.080 4.340 -0.002 0.000 0.211 108 L C 2.765 179.515 176.870 -0.199 0.000 1.071 108 L CA 2.284 57.002 54.840 -0.204 0.000 0.749 108 L CB -1.560 40.305 42.059 -0.324 0.000 0.890 108 L HN 0.370 nan 8.230 nan 0.000 0.431 109 S N -0.870 114.805 115.700 -0.041 0.000 2.353 109 S HA -0.275 4.194 4.470 -0.002 0.000 0.222 109 S C 2.050 176.686 174.600 0.061 0.000 1.035 109 S CA 1.851 60.096 58.200 0.075 0.000 1.025 109 S CB -0.413 62.849 63.200 0.104 0.000 0.902 109 S HN 0.439 nan 8.310 nan 0.000 0.440 110 M N 0.182 119.806 119.600 0.040 0.000 2.106 110 M HA -0.135 4.343 4.480 -0.002 0.000 0.259 110 M C 2.615 178.950 176.300 0.059 0.000 1.068 110 M CA 1.852 57.181 55.300 0.048 0.000 1.100 110 M CB -0.802 31.825 32.600 0.046 0.000 1.351 110 M HN 0.395 nan 8.290 nan 0.000 0.404 111 M N 0.315 119.944 119.600 0.048 0.000 2.065 111 M HA -0.176 4.302 4.480 -0.002 0.000 0.259 111 M C 2.554 178.874 176.300 0.033 0.000 1.069 111 M CA 2.053 57.369 55.300 0.027 0.000 1.110 111 M CB -0.517 32.073 32.600 -0.018 0.000 1.328 111 M HN 0.400 nan 8.290 nan 0.000 0.405 112 A N -0.221 122.622 122.820 0.039 0.000 1.892 112 A HA -0.276 4.043 4.320 -0.002 0.000 0.218 112 A C 1.942 179.603 177.584 0.128 0.000 1.188 112 A CA 2.005 54.119 52.037 0.128 0.000 0.631 112 A CB -0.900 18.276 19.000 0.294 0.000 0.822 112 A HN 0.594 nan 8.150 nan 0.000 0.447 113 Q N -0.558 119.308 119.800 0.110 0.000 2.061 113 Q HA -0.153 4.186 4.340 -0.002 0.000 0.204 113 Q C 1.730 177.771 176.000 0.070 0.000 0.984 113 Q CA 1.576 57.432 55.803 0.088 0.000 0.846 113 Q CB -0.170 28.611 28.738 0.072 0.000 0.902 113 Q HN 0.458 nan 8.270 nan 0.000 0.421 114 K N 0.481 120.919 120.400 0.062 0.000 2.574 114 K HA -0.029 4.289 4.320 -0.002 0.000 0.193 114 K C -0.217 176.418 176.600 0.059 0.000 1.035 114 K CA 0.239 56.559 56.287 0.054 0.000 0.982 114 K CB 0.223 32.754 32.500 0.052 0.000 0.795 114 K HN 0.132 nan 8.250 nan 0.000 0.491 115 R N 0.075 120.617 120.500 0.070 0.000 3.205 115 R HA -0.123 4.215 4.340 -0.002 0.000 0.249 115 R C -0.129 176.216 176.300 0.076 0.000 0.937 115 R CA 0.539 56.687 56.100 0.080 0.000 0.641 115 R CB -2.926 27.419 30.300 0.075 0.000 1.114 115 R HN 0.173 nan 8.270 nan 0.000 0.451 116 V N -1.553 118.399 119.914 0.064 0.000 2.655 116 V HA 0.063 4.182 4.120 -0.002 0.000 0.300 116 V C 1.603 177.739 176.094 0.071 0.000 1.044 116 V CA -0.085 62.255 62.300 0.065 0.000 1.095 116 V CB 1.012 32.856 31.823 0.036 0.000 0.952 116 V HN 0.126 nan 8.190 nan 0.000 0.485 117 D N 3.362 123.825 120.400 0.106 0.000 2.218 117 D HA 0.148 4.787 4.640 -0.002 0.000 0.204 117 D C 0.856 177.178 176.300 0.037 0.000 0.976 117 D CA 1.929 55.993 54.000 0.106 0.000 0.853 117 D CB 0.105 41.021 40.800 0.192 0.000 0.939 117 D HN 0.988 nan 8.370 nan 0.000 0.481 118 G N -0.871 107.933 108.800 0.007 0.000 2.684 118 G HA2 0.506 4.465 3.960 -0.002 0.000 0.290 118 G HA3 0.506 4.465 3.960 -0.002 0.000 0.290 118 G C -2.086 172.778 174.900 -0.060 0.000 1.425 118 G CA -0.502 44.565 45.100 -0.056 0.000 0.822 118 G HN 0.006 nan 8.290 nan 0.000 0.482 119 L N 0.320 121.492 121.223 -0.085 0.000 2.381 119 L HA 0.683 5.022 4.340 -0.002 0.000 0.274 119 L C -1.210 175.593 176.870 -0.112 0.000 0.988 119 L CA -1.056 53.729 54.840 -0.092 0.000 0.824 119 L CB 1.712 43.713 42.059 -0.096 0.000 1.263 119 L HN 0.375 nan 8.230 nan 0.000 0.410 120 L N 5.396 126.554 121.223 -0.109 0.000 2.282 120 L HA 0.617 4.956 4.340 -0.002 0.000 0.288 120 L C -0.504 176.278 176.870 -0.148 0.000 1.033 120 L CA -0.358 54.408 54.840 -0.124 0.000 0.807 120 L CB 1.791 43.795 42.059 -0.092 0.000 1.209 120 L HN 0.288 nan 8.230 nan 0.000 0.423 121 V N 5.119 124.930 119.914 -0.171 0.000 2.448 121 V HA 0.547 4.665 4.120 -0.002 0.000 0.295 121 V C -0.015 175.996 176.094 -0.138 0.000 1.025 121 V CA -0.488 61.719 62.300 -0.155 0.000 0.859 121 V CB 1.663 33.412 31.823 -0.123 0.000 0.988 121 V HN 0.795 nan 8.190 nan 0.000 0.431 122 M N 4.492 124.011 119.600 -0.135 0.000 2.400 122 M HA 0.329 4.808 4.480 -0.002 0.000 0.241 122 M C -0.245 175.956 176.300 -0.165 0.000 1.158 122 M CA -0.123 55.108 55.300 -0.115 0.000 0.613 122 M CB 0.603 33.079 32.600 -0.206 0.000 1.615 122 M HN 0.725 nan 8.290 nan 0.000 0.371 123 C N 0.176 119.421 119.300 -0.092 0.000 2.791 123 C HA 0.310 4.769 4.460 -0.002 0.000 0.270 123 C C 1.701 176.576 174.990 -0.191 0.000 1.257 123 C CA 0.502 59.336 59.018 -0.307 0.000 1.699 123 C CB -1.263 26.097 27.740 -0.633 0.000 1.904 123 C HN 1.065 nan 8.230 nan 0.000 0.603 124 S N 0.661 116.431 115.700 0.117 0.000 4.159 124 S HA -0.252 4.216 4.470 -0.002 0.000 0.526 124 S C -0.025 174.761 174.600 0.311 0.000 1.864 124 S CA 1.707 60.051 58.200 0.240 0.000 4.249 124 S CB -0.919 62.383 63.200 0.170 0.000 0.222 124 S HN 0.820 nan 8.310 nan 0.000 0.454 125 E N 1.094 121.366 120.200 0.121 0.000 2.249 125 E HA 0.468 4.817 4.350 -0.002 0.000 0.280 125 E C -1.370 175.222 176.600 -0.013 0.000 1.016 125 E CA -0.095 56.402 56.400 0.163 0.000 0.830 125 E CB 0.575 30.341 29.700 0.111 0.000 1.081 125 E HN 0.484 nan 8.360 nan 0.000 0.395 126 Y N 2.414 122.820 120.300 0.176 0.000 2.863 126 Y HA 0.239 4.788 4.550 -0.002 0.000 0.348 126 Y C -2.097 173.874 175.900 0.119 0.000 1.028 126 Y CA -2.475 55.743 58.100 0.196 0.000 1.213 126 Y CB 0.609 39.276 38.460 0.345 0.000 1.120 126 Y HN 0.424 nan 8.280 nan 0.000 0.598 127 P HA 0.115 nan 4.420 nan 0.000 0.276 127 P C 0.864 178.245 177.300 0.135 0.000 1.252 127 P CA -0.275 62.900 63.100 0.125 0.000 0.802 127 P CB 1.616 33.368 31.700 0.086 0.000 1.035 128 E N 0.886 121.147 120.200 0.102 0.000 2.086 128 E HA -0.183 4.166 4.350 -0.002 0.000 0.200 128 E C -0.795 175.870 176.600 0.109 0.000 1.012 128 E CA 2.220 58.679 56.400 0.099 0.000 0.812 128 E CB -1.764 27.976 29.700 0.067 0.000 0.743 128 E HN 0.398 nan 8.360 nan 0.000 0.453 129 P HA -0.168 nan 4.420 nan 0.000 0.215 129 P C 1.774 179.143 177.300 0.114 0.000 1.157 129 P CA 0.956 64.108 63.100 0.087 0.000 0.874 129 P CB -0.214 31.528 31.700 0.069 0.000 0.790 130 L N -1.239 120.057 121.223 0.122 0.000 2.093 130 L HA -0.134 4.204 4.340 -0.002 0.000 0.208 130 L C 2.023 179.033 176.870 0.233 0.000 1.085 130 L CA 1.705 56.629 54.840 0.140 0.000 0.755 130 L CB -1.042 41.067 42.059 0.082 0.000 0.904 130 L HN -0.037 nan 8.230 nan 0.000 0.435 131 L N 0.506 121.892 121.223 0.271 0.000 2.079 131 L HA -0.140 4.198 4.340 -0.002 0.000 0.210 131 L C 2.808 179.857 176.870 0.300 0.000 1.081 131 L CA 1.925 56.980 54.840 0.357 0.000 0.752 131 L CB -1.139 41.095 42.059 0.292 0.000 0.896 131 L HN 0.297 nan 8.230 nan 0.000 0.433 132 A N -1.497 121.434 122.820 0.185 0.000 1.854 132 A HA -0.227 4.091 4.320 -0.002 0.000 0.214 132 A C 2.342 180.000 177.584 0.122 0.000 1.192 132 A CA 1.750 53.853 52.037 0.110 0.000 0.611 132 A CB -0.491 18.553 19.000 0.074 0.000 0.832 132 A HN 0.354 nan 8.150 nan 0.000 0.442 133 M N -0.499 119.203 119.600 0.171 0.000 2.082 133 M HA -0.197 4.281 4.480 -0.002 0.000 0.258 133 M C 2.101 178.625 176.300 0.374 0.000 1.069 133 M CA 1.660 57.106 55.300 0.244 0.000 1.102 133 M CB -0.498 32.238 32.600 0.228 0.000 1.336 133 M HN 0.443 nan 8.290 nan 0.000 0.404 134 L N -0.623 120.810 121.223 0.349 0.000 2.013 134 L HA -0.289 4.050 4.340 -0.002 0.000 0.212 134 L C 2.407 179.535 176.870 0.431 0.000 1.073 134 L CA 1.692 56.800 54.840 0.445 0.000 0.753 134 L CB -0.726 41.651 42.059 0.531 0.000 0.890 134 L HN 0.404 nan 8.230 nan 0.000 0.432 135 E N -0.013 120.236 120.200 0.080 0.000 2.153 135 E HA -0.212 4.136 4.350 -0.002 0.000 0.194 135 E C 1.853 178.346 176.600 -0.179 0.000 0.988 135 E CA 0.843 56.944 56.400 -0.498 0.000 0.811 135 E CB 0.127 29.354 29.700 -0.788 0.000 0.746 135 E HN 0.488 nan 8.360 nan 0.000 0.466 136 E N -0.518 119.636 120.200 -0.077 0.000 2.396 136 E HA -0.194 4.155 4.350 -0.002 0.000 0.200 136 E C 0.447 176.829 176.600 -0.362 0.000 1.023 136 E CA 0.797 57.048 56.400 -0.248 0.000 0.857 136 E CB -0.047 29.434 29.700 -0.366 0.000 0.775 136 E HN 0.534 nan 8.360 nan 0.000 0.525 137 Y N 0.267 120.633 120.300 0.110 0.000 2.660 137 Y HA 0.200 4.748 4.550 -0.003 0.000 0.254 137 Y C 1.587 177.494 175.900 0.011 0.000 1.176 137 Y CA -0.525 57.614 58.100 0.066 0.000 1.195 137 Y CB 0.211 38.662 38.460 -0.015 0.000 1.190 137 Y HN -0.023 nan 8.280 nan 0.000 0.535 138 R N -0.527 120.100 120.500 0.211 0.000 2.316 138 R HA -0.230 4.109 4.340 -0.002 0.000 0.232 138 R C 1.153 177.566 176.300 0.188 0.000 1.137 138 R CA 2.070 58.316 56.100 0.242 0.000 1.012 138 R CB -1.157 29.236 30.300 0.155 0.000 0.859 138 R HN 0.605 nan 8.270 nan 0.000 0.474 139 H N 0.220 119.357 119.070 0.111 0.000 2.395 139 H HA 0.139 4.694 4.556 -0.002 0.000 0.299 139 H C 0.301 175.690 175.328 0.102 0.000 1.070 139 H CA 0.059 56.159 56.048 0.086 0.000 1.356 139 H CB -0.109 29.687 29.762 0.056 0.000 1.401 139 H HN 0.084 nan 8.280 nan 0.000 0.524 140 I N 3.799 124.140 120.570 -0.382 0.000 2.452 140 I HA 0.129 4.298 4.170 -0.002 0.000 0.287 140 I C -2.131 173.952 176.117 -0.056 0.000 1.079 140 I CA -2.342 58.846 61.300 -0.186 0.000 1.387 140 I CB 0.592 38.469 38.000 -0.205 0.000 1.404 140 I HN 0.141 nan 8.210 nan 0.000 0.522 141 P HA 0.167 nan 4.420 nan 0.000 0.264 141 P C -0.804 176.459 177.300 -0.061 0.000 1.193 141 P CA -0.144 62.936 63.100 -0.033 0.000 0.763 141 P CB 0.488 32.160 31.700 -0.046 0.000 0.810 142 M N 1.933 121.492 119.600 -0.068 0.000 2.603 142 M HA 0.697 5.176 4.480 -0.002 0.000 0.275 142 M C -1.752 174.460 176.300 -0.147 0.000 1.226 142 M CA -1.231 54.007 55.300 -0.103 0.000 0.870 142 M CB 2.387 34.940 32.600 -0.078 0.000 1.716 142 M HN 0.096 nan 8.290 nan 0.000 0.482 143 V N 1.699 121.504 119.914 -0.181 0.000 2.808 143 V HA 0.860 4.979 4.120 -0.002 0.000 0.308 143 V C -1.644 174.270 176.094 -0.301 0.000 1.099 143 V CA -0.456 61.705 62.300 -0.231 0.000 0.920 143 V CB 2.184 33.896 31.823 -0.184 0.000 1.014 143 V HN 1.235 nan 8.190 nan 0.000 0.425 144 V N 7.649 127.282 119.914 -0.468 0.000 2.439 144 V HA 0.487 4.606 4.120 -0.002 0.000 0.282 144 V C 0.667 176.487 176.094 -0.457 0.000 1.039 144 V CA -0.138 61.797 62.300 -0.608 0.000 0.913 144 V CB 1.583 32.662 31.823 -1.239 0.000 0.983 144 V HN 1.025 nan 8.190 nan 0.000 0.460 145 M N 2.811 122.229 119.600 -0.304 0.000 2.428 145 M HA 0.378 4.856 4.480 -0.002 0.000 0.239 145 M C 0.257 176.492 176.300 -0.108 0.000 1.121 145 M CA 0.333 55.528 55.300 -0.175 0.000 1.019 145 M CB -0.215 32.313 32.600 -0.120 0.000 1.485 145 M HN 0.772 nan 8.290 nan 0.000 0.484 146 D N -1.010 119.303 120.400 -0.145 0.000 2.623 146 D HA 0.104 4.742 4.640 -0.002 0.000 0.252 146 D C -0.585 175.793 176.300 0.130 0.000 1.294 146 D CA -0.304 53.713 54.000 0.028 0.000 0.824 146 D CB 0.007 40.896 40.800 0.147 0.000 1.070 146 D HN 0.119 nan 8.370 nan 0.000 0.487 147 W N 0.323 121.560 121.300 -0.105 0.000 2.415 147 W HA 0.660 5.319 4.660 -0.002 0.000 0.355 147 W C 1.506 177.986 176.519 -0.066 0.000 1.161 147 W CA -0.918 56.343 57.345 -0.140 0.000 1.315 147 W CB 1.425 30.744 29.460 -0.236 0.000 1.261 147 W HN -0.010 nan 8.180 nan 0.000 0.636 148 G N 0.234 109.135 108.800 0.168 0.000 2.417 148 G HA2 -0.063 3.895 3.960 -0.002 0.000 0.212 148 G HA3 -0.063 3.895 3.960 -0.002 0.000 0.212 148 G C 0.422 175.354 174.900 0.053 0.000 1.187 148 G CA 0.583 45.736 45.100 0.089 0.000 0.804 148 G HN 0.429 nan 8.290 nan 0.000 0.534 149 E N -0.227 119.975 120.200 0.003 0.000 2.518 149 E HA 0.615 4.963 4.350 -0.002 0.000 0.241 149 E C -0.890 175.706 176.600 -0.005 0.000 0.899 149 E CA -0.758 55.629 56.400 -0.022 0.000 0.888 149 E CB 1.009 30.663 29.700 -0.077 0.000 1.426 149 E HN 0.085 nan 8.360 nan 0.000 0.401 150 A N 1.235 124.035 122.820 -0.033 0.000 2.650 150 A HA 0.241 4.559 4.320 -0.002 0.000 0.320 150 A C 0.521 177.963 177.584 -0.236 0.000 1.466 150 A CA -0.456 51.579 52.037 -0.004 0.000 1.099 150 A CB -0.148 18.867 19.000 0.026 0.000 1.136 150 A HN 0.490 nan 8.150 nan 0.000 0.532 151 K N 0.978 120.942 120.400 -0.727 0.000 2.281 151 K HA 0.051 4.370 4.320 -0.002 0.000 0.203 151 K C 0.735 177.031 176.600 -0.507 0.000 1.046 151 K CA 1.582 57.294 56.287 -0.959 0.000 0.938 151 K CB -0.014 31.282 32.500 -2.006 0.000 0.737 151 K HN 0.810 nan 8.250 nan 0.000 0.458 152 A N -0.150 122.515 122.820 -0.259 0.000 2.594 152 A HA 0.294 4.613 4.320 -0.002 0.000 0.291 152 A C -0.481 177.115 177.584 0.019 0.000 1.105 152 A CA -0.489 51.542 52.037 -0.009 0.000 0.694 152 A CB 0.973 19.983 19.000 0.017 0.000 1.291 152 A HN 0.162 nan 8.150 nan 0.000 0.410 153 D N -0.408 120.074 120.400 0.136 0.000 2.327 153 D HA -0.031 4.607 4.640 -0.002 0.000 0.205 153 D C 0.746 177.139 176.300 0.156 0.000 0.989 153 D CA 0.898 54.980 54.000 0.135 0.000 0.873 153 D CB -0.223 40.678 40.800 0.168 0.000 0.955 153 D HN 0.519 nan 8.370 nan 0.000 0.515 154 F N 1.662 121.666 119.950 0.091 0.000 2.676 154 F HA 0.460 4.985 4.527 -0.002 0.000 0.300 154 F C -0.228 175.613 175.800 0.068 0.000 1.160 154 F CA -0.748 57.298 58.000 0.076 0.000 1.401 154 F CB -0.492 38.558 39.000 0.083 0.000 1.037 154 F HN -0.314 nan 8.300 nan 0.000 0.522 155 T N -1.843 112.543 114.554 -0.279 0.000 2.816 155 T HA 0.332 4.681 4.350 -0.002 0.000 0.299 155 T C -1.361 173.249 174.700 -0.151 0.000 1.230 155 T CA -0.887 61.060 62.100 -0.255 0.000 1.007 155 T CB 2.188 70.800 68.868 -0.426 0.000 1.289 155 T HN -0.148 nan 8.240 nan 0.000 0.508 156 D N 0.372 120.678 120.400 -0.157 0.000 2.332 156 D HA 0.748 5.387 4.640 -0.002 0.000 0.252 156 D C -0.624 175.582 176.300 -0.157 0.000 1.050 156 D CA -0.224 53.704 54.000 -0.120 0.000 0.970 156 D CB 1.632 42.365 40.800 -0.110 0.000 1.141 156 D HN 0.854 nan 8.370 nan 0.000 0.485 157 A N 0.478 123.238 122.820 -0.101 0.000 2.488 157 A HA 0.507 4.826 4.320 -0.002 0.000 0.295 157 A C -1.139 176.408 177.584 -0.061 0.000 1.045 157 A CA -0.770 51.207 52.037 -0.101 0.000 0.703 157 A CB 1.339 20.342 19.000 0.006 0.000 1.271 157 A HN 0.345 nan 8.150 nan 0.000 0.400 158 V N 2.910 122.778 119.914 -0.077 0.000 2.427 158 V HA 0.852 4.971 4.120 -0.002 0.000 0.286 158 V C -0.481 175.597 176.094 -0.027 0.000 1.034 158 V CA -0.458 61.813 62.300 -0.049 0.000 0.893 158 V CB 0.840 32.629 31.823 -0.056 0.000 0.982 158 V HN 1.259 nan 8.190 nan 0.000 0.452 159 I N 3.511 124.070 120.570 -0.018 0.000 2.433 159 I HA 0.672 4.840 4.170 -0.002 0.000 0.292 159 I C 0.567 176.666 176.117 -0.029 0.000 1.001 159 I CA -0.347 60.953 61.300 0.000 0.000 1.119 159 I CB 2.018 40.026 38.000 0.013 0.000 1.289 159 I HN 0.645 nan 8.210 nan 0.000 0.438 160 D N 3.510 123.917 120.400 0.012 0.000 2.347 160 D HA -0.095 4.543 4.640 -0.002 0.000 0.213 160 D C 0.180 176.499 176.300 0.031 0.000 0.985 160 D CA 0.357 54.370 54.000 0.021 0.000 0.879 160 D CB -0.362 40.489 40.800 0.085 0.000 0.919 160 D HN 0.721 nan 8.370 nan 0.000 0.526 161 N N -0.140 118.589 118.700 0.048 0.000 2.758 161 N HA -0.196 4.543 4.740 -0.002 0.000 0.248 161 N C 0.867 176.516 175.510 0.232 0.000 1.076 161 N CA 0.693 53.815 53.050 0.120 0.000 0.696 161 N CB -1.238 37.284 38.487 0.059 0.000 0.979 161 N HN 0.455 nan 8.380 nan 0.000 0.550 162 A N -0.248 122.703 122.820 0.218 0.000 2.024 162 A HA -0.140 4.179 4.320 -0.002 0.000 0.220 162 A C 1.861 179.624 177.584 0.299 0.000 1.164 162 A CA 1.484 53.661 52.037 0.232 0.000 0.643 162 A CB -0.429 18.631 19.000 0.100 0.000 0.806 162 A HN 0.465 nan 8.150 nan 0.000 0.451 163 F N 1.262 121.300 119.950 0.146 0.000 2.113 163 F HA -0.133 4.393 4.527 -0.002 0.000 0.297 163 F C 2.237 178.153 175.800 0.194 0.000 1.103 163 F CA 1.932 60.026 58.000 0.157 0.000 1.248 163 F CB -0.396 38.665 39.000 0.102 0.000 0.999 163 F HN 0.471 nan 8.300 nan 0.000 0.475 164 E N -0.199 120.320 120.200 0.532 0.000 2.204 164 E HA -0.114 4.234 4.350 -0.002 0.000 0.195 164 E C 2.326 179.085 176.600 0.264 0.000 0.990 164 E CA 1.329 57.951 56.400 0.369 0.000 0.821 164 E CB -0.845 29.057 29.700 0.337 0.000 0.750 164 E HN 0.487 nan 8.360 nan 0.000 0.477 165 G N 0.686 109.667 108.800 0.301 0.000 2.404 165 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.214 165 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.214 165 G C 1.620 176.694 174.900 0.291 0.000 1.189 165 G CA 0.533 45.822 45.100 0.314 0.000 0.789 165 G HN 0.412 nan 8.290 nan 0.000 0.533 166 G N -0.133 108.852 108.800 0.310 0.000 2.469 166 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.220 166 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.220 166 G C 1.660 176.558 174.900 -0.002 0.000 1.136 166 G CA 1.187 46.395 45.100 0.180 0.000 0.759 166 G HN 0.447 nan 8.290 nan 0.000 0.562 167 Y N 0.730 120.914 120.300 -0.193 0.000 2.242 167 Y HA -0.009 4.540 4.550 -0.002 0.000 0.291 167 Y C 2.925 178.747 175.900 -0.129 0.000 1.137 167 Y CA 1.656 59.621 58.100 -0.225 0.000 1.181 167 Y CB -0.086 38.221 38.460 -0.256 0.000 0.989 167 Y HN 0.144 nan 8.280 nan 0.000 0.527 168 M N -0.529 119.109 119.600 0.063 0.000 2.067 168 M HA -0.244 4.235 4.480 -0.002 0.000 0.260 168 M C 2.534 178.768 176.300 -0.110 0.000 1.069 168 M CA 1.784 57.085 55.300 0.001 0.000 1.117 168 M CB -0.669 31.948 32.600 0.028 0.000 1.334 168 M HN 0.419 nan 8.290 nan 0.000 0.407 169 A N 0.650 123.369 122.820 -0.168 0.000 1.892 169 A HA -0.136 4.182 4.320 -0.002 0.000 0.218 169 A C 2.327 179.806 177.584 -0.175 0.000 1.188 169 A CA 2.213 54.102 52.037 -0.248 0.000 0.631 169 A CB -1.705 16.910 19.000 -0.642 0.000 0.822 169 A HN 0.577 nan 8.150 nan 0.000 0.447 170 G N -0.749 107.909 108.800 -0.237 0.000 2.459 170 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 170 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 170 G C 1.710 176.447 174.900 -0.271 0.000 1.183 170 G CA 0.888 45.807 45.100 -0.302 0.000 0.776 170 G HN 0.474 nan 8.290 nan 0.000 0.552 171 R N -0.678 119.606 120.500 -0.360 0.000 2.113 171 R HA -0.185 4.154 4.340 -0.002 0.000 0.244 171 R C 2.234 178.485 176.300 -0.082 0.000 1.142 171 R CA 1.665 57.603 56.100 -0.270 0.000 0.953 171 R CB -1.085 29.042 30.300 -0.290 0.000 0.860 171 R HN 0.512 nan 8.270 nan 0.000 0.438 172 Y N 1.799 122.018 120.300 -0.135 0.000 2.053 172 Y HA -0.242 4.307 4.550 -0.002 0.000 0.277 172 Y C 2.350 178.242 175.900 -0.014 0.000 1.159 172 Y CA 1.706 59.768 58.100 -0.063 0.000 1.125 172 Y CB -0.629 37.795 38.460 -0.060 0.000 0.969 172 Y HN -0.033 nan 8.280 nan 0.000 0.492 173 L N -0.629 120.622 121.223 0.047 0.000 2.042 173 L HA -0.278 4.060 4.340 -0.002 0.000 0.210 173 L C 2.524 179.420 176.870 0.043 0.000 1.076 173 L CA 1.645 56.504 54.840 0.032 0.000 0.749 173 L CB -0.669 41.422 42.059 0.053 0.000 0.893 173 L HN 0.309 nan 8.230 nan 0.000 0.432 174 I N -0.081 120.464 120.570 -0.042 0.000 2.142 174 I HA -0.277 3.891 4.170 -0.002 0.000 0.240 174 I C 2.292 178.368 176.117 -0.070 0.000 1.078 174 I CA 1.442 62.703 61.300 -0.065 0.000 1.343 174 I CB -0.143 37.779 38.000 -0.130 0.000 1.046 174 I HN 0.295 nan 8.210 nan 0.000 0.405 175 E N 0.154 120.294 120.200 -0.100 0.000 2.472 175 E HA -0.135 4.214 4.350 -0.002 0.000 0.200 175 E C 1.756 178.278 176.600 -0.129 0.000 1.046 175 E CA 0.240 56.581 56.400 -0.099 0.000 0.871 175 E CB 0.026 29.671 29.700 -0.093 0.000 0.806 175 E HN 0.333 nan 8.360 nan 0.000 0.533 176 R N -0.262 120.146 120.500 -0.154 0.000 2.280 176 R HA 0.052 4.391 4.340 -0.002 0.000 0.195 176 R C 1.279 177.490 176.300 -0.148 0.000 0.935 176 R CA 0.801 56.804 56.100 -0.161 0.000 1.033 176 R CB 0.782 30.993 30.300 -0.149 0.000 0.964 176 R HN 0.355 nan 8.270 nan 0.000 0.489 177 G N 0.584 109.323 108.800 -0.101 0.000 2.175 177 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.182 177 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.182 177 G C -0.150 174.727 174.900 -0.039 0.000 1.003 177 G CA -0.495 44.577 45.100 -0.046 0.000 0.666 177 G HN 0.317 nan 8.290 nan 0.000 0.506 178 H N 0.040 119.158 119.070 0.079 0.000 2.487 178 H HA 0.573 5.128 4.556 -0.002 0.000 0.333 178 H C 1.095 176.415 175.328 -0.014 0.000 1.114 178 H CA 0.034 56.131 56.048 0.082 0.000 1.310 178 H CB 1.323 31.110 29.762 0.042 0.000 1.462 178 H HN 0.234 nan 8.280 nan 0.000 0.516 179 R N 0.838 121.415 120.500 0.130 0.000 2.676 179 R HA 0.067 4.405 4.340 -0.002 0.000 0.241 179 R C -0.319 176.054 176.300 0.121 0.000 0.964 179 R CA 0.043 56.120 56.100 -0.038 0.000 1.054 179 R CB 0.957 31.024 30.300 -0.387 0.000 1.603 179 R HN 0.610 nan 8.270 nan 0.000 0.577 180 E N 1.751 122.092 120.200 0.235 0.000 2.103 180 E HA 0.327 4.676 4.350 -0.002 0.000 0.254 180 E C -0.988 175.718 176.600 0.177 0.000 0.940 180 E CA -0.142 56.459 56.400 0.334 0.000 0.771 180 E CB 0.976 30.906 29.700 0.382 0.000 1.153 180 E HN 0.056 nan 8.360 nan 0.000 0.428 181 I N 1.203 121.907 120.570 0.223 0.000 2.603 181 I HA 0.491 4.660 4.170 -0.002 0.000 0.300 181 I C 0.661 176.874 176.117 0.160 0.000 1.017 181 I CA -0.591 60.784 61.300 0.125 0.000 1.098 181 I CB 2.124 40.270 38.000 0.244 0.000 1.279 181 I HN 0.337 nan 8.210 nan 0.000 0.437 182 G N 3.002 111.774 108.800 -0.048 0.000 2.644 182 G HA2 0.746 4.705 3.960 -0.002 0.000 0.307 182 G HA3 0.746 4.705 3.960 -0.002 0.000 0.307 182 G C -1.660 173.196 174.900 -0.073 0.000 1.250 182 G CA -0.731 44.342 45.100 -0.045 0.000 0.996 182 G HN 0.549 nan 8.290 nan 0.000 0.489 183 V N -0.235 119.618 119.914 -0.101 0.000 2.891 183 V HA 0.619 4.738 4.120 -0.002 0.000 0.304 183 V C -1.515 174.440 176.094 -0.232 0.000 1.171 183 V CA -0.829 61.325 62.300 -0.243 0.000 0.943 183 V CB 1.750 33.345 31.823 -0.379 0.000 1.037 183 V HN 0.631 nan 8.190 nan 0.000 0.427 184 I N 9.372 129.745 120.570 -0.328 0.000 2.371 184 I HA 0.480 4.648 4.170 -0.002 0.000 0.282 184 I C -2.269 173.612 176.117 -0.394 0.000 1.031 184 I CA -1.704 59.421 61.300 -0.292 0.000 1.180 184 I CB 1.947 39.790 38.000 -0.262 0.000 1.336 184 I HN 0.537 nan 8.210 nan 0.000 0.467 185 P HA 0.323 nan 4.420 nan 0.000 0.281 185 P C 0.037 177.089 177.300 -0.413 0.000 1.281 185 P CA -0.271 62.616 63.100 -0.355 0.000 0.811 185 P CB 1.044 32.617 31.700 -0.212 0.000 1.154 186 G N -0.462 108.033 108.800 -0.509 0.000 2.531 186 G HA2 0.511 4.470 3.960 -0.002 0.000 0.313 186 G HA3 0.511 4.470 3.960 -0.002 0.000 0.313 186 G C -2.677 172.012 174.900 -0.352 0.000 1.238 186 G CA -1.980 42.656 45.100 -0.774 0.000 0.994 186 G HN 0.297 nan 8.290 nan 0.000 0.493 187 P HA 0.014 nan 4.420 nan 0.000 0.260 187 P C 0.995 178.302 177.300 0.012 0.000 1.172 187 P CA 0.126 63.205 63.100 -0.036 0.000 0.760 187 P CB 0.495 32.241 31.700 0.075 0.000 0.773 188 L N 2.378 123.608 121.223 0.011 0.000 2.456 188 L HA -0.144 4.194 4.340 -0.002 0.000 0.224 188 L C 1.363 178.273 176.870 0.066 0.000 1.148 188 L CA 1.436 56.296 54.840 0.033 0.000 0.825 188 L CB -0.591 41.484 42.059 0.026 0.000 0.937 188 L HN 0.382 nan 8.230 nan 0.000 0.450 189 E N -0.644 119.606 120.200 0.083 0.000 2.502 189 E HA 0.007 4.356 4.350 -0.002 0.000 0.194 189 E C 0.197 176.889 176.600 0.152 0.000 1.062 189 E CA 0.200 56.664 56.400 0.107 0.000 0.867 189 E CB 0.123 29.885 29.700 0.103 0.000 0.888 189 E HN 0.513 nan 8.360 nan 0.000 0.510 190 Q N -0.305 119.593 119.800 0.164 0.000 2.241 190 Q HA 0.288 4.627 4.340 -0.002 0.000 0.262 190 Q C 0.507 176.611 176.000 0.172 0.000 1.014 190 Q CA -0.533 55.397 55.803 0.212 0.000 0.885 190 Q CB 0.959 29.855 28.738 0.264 0.000 1.311 190 Q HN -0.072 nan 8.270 nan 0.000 0.461 191 N N 0.497 119.307 118.700 0.184 0.000 2.109 191 N HA -0.151 4.587 4.740 -0.002 0.000 0.188 191 N C 1.588 177.165 175.510 0.111 0.000 1.034 191 N CA 2.209 55.345 53.050 0.144 0.000 0.846 191 N CB -0.108 38.476 38.487 0.161 0.000 1.010 191 N HN 0.708 nan 8.380 nan 0.000 0.425 192 T N -3.473 111.142 114.554 0.103 0.000 3.077 192 T HA 0.078 4.426 4.350 -0.002 0.000 0.269 192 T C 1.565 176.311 174.700 0.076 0.000 1.146 192 T CA 0.938 63.054 62.100 0.026 0.000 1.091 192 T CB -0.627 68.213 68.868 -0.046 0.000 0.892 192 T HN 0.257 nan 8.240 nan 0.000 0.533 193 G N 1.181 110.051 108.800 0.117 0.000 2.682 193 G HA2 0.406 4.365 3.960 -0.002 0.000 0.221 193 G HA3 0.406 4.365 3.960 -0.002 0.000 0.221 193 G C 1.804 176.715 174.900 0.017 0.000 1.386 193 G CA 0.292 45.407 45.100 0.025 0.000 0.909 193 G HN 0.508 nan 8.290 nan 0.000 0.558 194 A N 0.765 123.619 122.820 0.056 0.000 1.869 194 A HA -0.009 4.310 4.320 -0.002 0.000 0.218 194 A C 2.685 180.335 177.584 0.111 0.000 1.203 194 A CA 2.793 54.875 52.037 0.076 0.000 0.638 194 A CB -1.470 17.579 19.000 0.083 0.000 0.831 194 A HN 0.866 nan 8.150 nan 0.000 0.450 195 G N -1.324 107.553 108.800 0.128 0.000 2.450 195 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.220 195 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.220 195 G C 1.758 176.771 174.900 0.188 0.000 1.130 195 G CA 1.030 46.247 45.100 0.194 0.000 0.760 195 G HN 0.592 nan 8.290 nan 0.000 0.557 196 R N -0.955 119.603 120.500 0.097 0.000 2.075 196 R HA 0.116 4.455 4.340 -0.002 0.000 0.226 196 R C 2.407 178.827 176.300 0.201 0.000 1.114 196 R CA 0.696 56.854 56.100 0.096 0.000 0.972 196 R CB -0.417 29.826 30.300 -0.094 0.000 0.869 196 R HN 0.341 nan 8.270 nan 0.000 0.437 197 L N 0.818 122.136 121.223 0.159 0.000 2.046 197 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 197 L C 2.134 179.147 176.870 0.238 0.000 1.077 197 L CA 1.906 56.867 54.840 0.202 0.000 0.747 197 L CB -0.642 41.479 42.059 0.103 0.000 0.896 197 L HN 0.130 nan 8.230 nan 0.000 0.432 198 A N -0.507 122.422 122.820 0.181 0.000 1.858 198 A HA -0.066 4.252 4.320 -0.002 0.000 0.216 198 A C 2.381 179.950 177.584 -0.026 0.000 1.190 198 A CA 1.564 53.710 52.037 0.181 0.000 0.617 198 A CB -1.673 17.519 19.000 0.320 0.000 0.827 198 A HN 0.502 nan 8.150 nan 0.000 0.443 199 G N -1.279 107.289 108.800 -0.387 0.000 2.469 199 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.220 199 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.220 199 G C 1.460 176.187 174.900 -0.287 0.000 1.136 199 G CA 1.313 45.787 45.100 -1.043 0.000 0.759 199 G HN 0.505 nan 8.290 nan 0.000 0.562 200 F N 0.593 120.435 119.950 -0.180 0.000 2.084 200 F HA 0.099 4.625 4.527 -0.002 0.000 0.296 200 F C 2.581 178.334 175.800 -0.079 0.000 1.111 200 F CA 1.752 59.670 58.000 -0.137 0.000 1.224 200 F CB -0.130 38.871 39.000 0.001 0.000 0.991 200 F HN 0.123 nan 8.300 nan 0.000 0.471 201 M N 0.806 120.450 119.600 0.072 0.000 2.346 201 M HA -0.153 4.326 4.480 -0.002 0.000 0.263 201 M C 2.013 178.264 176.300 -0.081 0.000 1.064 201 M CA 1.517 56.812 55.300 -0.009 0.000 1.083 201 M CB -0.428 32.259 32.600 0.145 0.000 1.399 201 M HN 0.167 nan 8.290 nan 0.000 0.435 202 K N 0.028 120.406 120.400 -0.037 0.000 1.984 202 K HA -0.037 4.281 4.320 -0.002 0.000 0.209 202 K C 1.824 178.431 176.600 0.012 0.000 1.046 202 K CA 1.940 58.268 56.287 0.068 0.000 0.934 202 K CB -0.709 31.908 32.500 0.195 0.000 0.717 202 K HN 0.213 nan 8.250 nan 0.000 0.438 203 A N 0.843 123.587 122.820 -0.127 0.000 1.927 203 A HA -0.219 4.100 4.320 -0.002 0.000 0.220 203 A C 2.142 179.523 177.584 -0.337 0.000 1.185 203 A CA 2.190 53.981 52.037 -0.410 0.000 0.639 203 A CB -0.651 17.819 19.000 -0.884 0.000 0.820 203 A HN 0.410 nan 8.150 nan 0.000 0.451 204 M N -0.387 118.969 119.600 -0.408 0.000 2.065 204 M HA -0.153 4.325 4.480 -0.002 0.000 0.259 204 M C 1.961 178.167 176.300 -0.157 0.000 1.071 204 M CA 1.713 56.825 55.300 -0.313 0.000 1.109 204 M CB -1.749 30.662 32.600 -0.315 0.000 1.313 204 M HN 0.548 nan 8.290 nan 0.000 0.408 205 E N -0.202 119.938 120.200 -0.099 0.000 2.085 205 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 205 E C 1.921 178.502 176.600 -0.032 0.000 0.994 205 E CA 1.076 57.452 56.400 -0.040 0.000 0.801 205 E CB -0.220 29.480 29.700 -0.001 0.000 0.743 205 E HN 0.580 nan 8.360 nan 0.000 0.453 206 E N -0.368 119.817 120.200 -0.025 0.000 2.331 206 E HA -0.141 4.208 4.350 -0.002 0.000 0.199 206 E C 1.180 177.757 176.600 -0.039 0.000 1.008 206 E CA 0.679 57.078 56.400 -0.002 0.000 0.843 206 E CB 0.098 29.822 29.700 0.041 0.000 0.761 206 E HN 0.169 nan 8.360 nan 0.000 0.507 207 A N -0.201 122.572 122.820 -0.078 0.000 2.508 207 A HA 0.207 4.526 4.320 -0.002 0.000 0.257 207 A C 0.737 178.268 177.584 -0.088 0.000 1.226 207 A CA -0.245 51.736 52.037 -0.093 0.000 0.947 207 A CB 0.204 19.124 19.000 -0.134 0.000 1.079 207 A HN 0.199 nan 8.150 nan 0.000 0.531 208 M N -1.152 118.407 119.600 -0.067 0.000 2.751 208 M HA -0.176 4.302 4.480 -0.002 0.000 0.199 208 M C -0.618 175.643 176.300 -0.066 0.000 0.550 208 M CA 0.755 56.021 55.300 -0.057 0.000 0.640 208 M CB -2.089 30.480 32.600 -0.052 0.000 2.351 208 M HN 0.386 nan 8.290 nan 0.000 0.613 209 I N 2.325 122.849 120.570 -0.076 0.000 2.396 209 I HA 0.296 4.465 4.170 -0.002 0.000 0.292 209 I C 0.770 176.869 176.117 -0.030 0.000 0.999 209 I CA -0.447 60.816 61.300 -0.061 0.000 1.310 209 I CB 1.267 39.220 38.000 -0.078 0.000 1.404 209 I HN 0.019 nan 8.210 nan 0.000 0.496 210 K N 6.426 126.824 120.400 -0.003 0.000 2.292 210 K HA 0.487 4.806 4.320 -0.002 0.000 0.257 210 K C -1.239 175.386 176.600 0.041 0.000 0.940 210 K CA -0.616 55.676 56.287 0.008 0.000 0.811 210 K CB 1.725 34.217 32.500 -0.013 0.000 1.120 210 K HN 0.284 nan 8.250 nan 0.000 0.428 211 V N 4.751 124.710 119.914 0.074 0.000 2.348 211 V HA 0.230 4.348 4.120 -0.002 0.000 0.270 211 V C -1.899 174.222 176.094 0.044 0.000 1.037 211 V CA -1.588 60.791 62.300 0.131 0.000 0.872 211 V CB 0.791 32.759 31.823 0.242 0.000 1.002 211 V HN 0.722 nan 8.190 nan 0.000 0.464 212 P HA 0.078 nan 4.420 nan 0.000 0.267 212 P C 0.737 177.987 177.300 -0.084 0.000 1.205 212 P CA -0.126 62.849 63.100 -0.209 0.000 0.765 212 P CB 0.792 32.117 31.700 -0.625 0.000 0.828 213 E N 1.627 121.796 120.200 -0.051 0.000 2.209 213 E HA -0.217 4.132 4.350 -0.002 0.000 0.196 213 E C 1.392 178.010 176.600 0.030 0.000 0.993 213 E CA 1.675 58.079 56.400 0.007 0.000 0.819 213 E CB -0.875 28.825 29.700 0.000 0.000 0.745 213 E HN 0.404 nan 8.360 nan 0.000 0.477 214 S N -0.732 114.954 115.700 -0.024 0.000 2.547 214 S HA -0.101 4.368 4.470 -0.002 0.000 0.235 214 S C 0.657 175.429 174.600 0.287 0.000 0.980 214 S CA 0.474 58.706 58.200 0.053 0.000 0.941 214 S CB -0.370 62.812 63.200 -0.030 0.000 0.763 214 S HN 0.432 nan 8.310 nan 0.000 0.532 215 W N 1.760 123.046 121.300 -0.023 0.000 3.132 215 W HA 0.540 5.198 4.660 -0.002 0.000 0.364 215 W C 0.237 176.734 176.519 -0.037 0.000 1.129 215 W CA -1.591 55.733 57.345 -0.035 0.000 1.815 215 W CB 0.103 29.543 29.460 -0.033 0.000 1.099 215 W HN 0.238 nan 8.180 nan 0.000 0.605 216 I N 0.907 121.579 120.570 0.170 0.000 2.439 216 I HA 0.564 4.733 4.170 -0.002 0.000 0.285 216 I C -1.409 174.718 176.117 0.017 0.000 1.021 216 I CA -0.790 60.549 61.300 0.065 0.000 1.091 216 I CB 1.331 39.371 38.000 0.068 0.000 1.242 216 I HN -0.310 nan 8.210 nan 0.000 0.439 217 V N 6.282 126.175 119.914 -0.035 0.000 2.483 217 V HA 0.350 4.468 4.120 -0.002 0.000 0.297 217 V C 0.214 176.256 176.094 -0.088 0.000 1.027 217 V CA -0.672 61.600 62.300 -0.046 0.000 0.855 217 V CB 1.516 33.313 31.823 -0.043 0.000 0.995 217 V HN 0.711 nan 8.190 nan 0.000 0.424 218 Q N 2.227 121.982 119.800 -0.075 0.000 2.315 218 Q HA 0.376 4.715 4.340 -0.002 0.000 0.289 218 Q C 0.405 176.331 176.000 -0.123 0.000 1.044 218 Q CA 0.749 56.490 55.803 -0.102 0.000 0.920 218 Q CB 1.487 30.185 28.738 -0.067 0.000 1.214 218 Q HN 1.028 nan 8.270 nan 0.000 0.392 219 G N 1.073 109.759 108.800 -0.189 0.000 3.013 219 G HA2 0.472 4.430 3.960 -0.002 0.000 0.278 219 G HA3 0.472 4.430 3.960 -0.002 0.000 0.278 219 G C -0.710 174.060 174.900 -0.217 0.000 1.353 219 G CA -0.492 44.488 45.100 -0.200 0.000 1.043 219 G HN 0.666 nan 8.290 nan 0.000 0.523 220 D N -2.777 117.521 120.400 -0.171 0.000 2.636 220 D HA 0.170 4.809 4.640 -0.002 0.000 0.270 220 D C 0.510 176.840 176.300 0.050 0.000 1.430 220 D CA -0.697 53.260 54.000 -0.072 0.000 0.796 220 D CB -0.225 40.594 40.800 0.032 0.000 1.117 220 D HN 0.246 nan 8.370 nan 0.000 0.480 221 F N -0.032 119.891 119.950 -0.046 0.000 2.590 221 F HA -0.241 4.284 4.527 -0.002 0.000 0.471 221 F C 0.338 176.120 175.800 -0.030 0.000 0.551 221 F CA 0.745 58.703 58.000 -0.069 0.000 1.228 221 F CB -1.150 37.792 39.000 -0.096 0.000 1.862 221 F HN 0.045 nan 8.300 nan 0.000 0.271 222 E N 2.706 122.992 120.200 0.143 0.000 2.259 222 E HA 0.159 4.508 4.350 -0.002 0.000 0.281 222 E C -1.440 175.199 176.600 0.064 0.000 1.027 222 E CA -1.159 55.307 56.400 0.109 0.000 0.838 222 E CB 0.955 30.720 29.700 0.109 0.000 1.066 222 E HN -0.028 nan 8.360 nan 0.000 0.401 223 P HA -0.291 nan 4.420 nan 0.000 0.220 223 P C 1.238 178.569 177.300 0.051 0.000 1.155 223 P CA 1.597 64.721 63.100 0.041 0.000 0.880 223 P CB 0.412 32.123 31.700 0.019 0.000 0.790 224 E N 0.789 121.011 120.200 0.037 0.000 2.085 224 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 224 E C 2.169 178.819 176.600 0.084 0.000 0.994 224 E CA 2.170 58.596 56.400 0.043 0.000 0.801 224 E CB -0.826 28.878 29.700 0.007 0.000 0.743 224 E HN 0.337 nan 8.360 nan 0.000 0.453 225 S N -0.682 115.045 115.700 0.045 0.000 2.399 225 S HA -0.079 4.389 4.470 -0.002 0.000 0.231 225 S C 2.207 176.809 174.600 0.002 0.000 1.022 225 S CA 1.019 59.228 58.200 0.016 0.000 0.983 225 S CB -0.953 62.235 63.200 -0.019 0.000 0.803 225 S HN 0.404 nan 8.310 nan 0.000 0.480 226 G N 0.134 108.939 108.800 0.008 0.000 2.404 226 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.215 226 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.215 226 G C 1.216 176.120 174.900 0.005 0.000 1.174 226 G CA 0.822 45.910 45.100 -0.020 0.000 0.780 226 G HN 0.553 nan 8.290 nan 0.000 0.537 227 Y N 1.526 121.795 120.300 -0.052 0.000 2.030 227 Y HA -0.246 4.303 4.550 -0.002 0.000 0.274 227 Y C 3.150 179.023 175.900 -0.044 0.000 1.153 227 Y CA 2.432 60.504 58.100 -0.046 0.000 1.115 227 Y CB -0.206 38.232 38.460 -0.038 0.000 0.969 227 Y HN 0.087 nan 8.280 nan 0.000 0.488 228 R N 0.144 120.721 120.500 0.128 0.000 2.083 228 R HA -0.201 4.138 4.340 -0.002 0.000 0.237 228 R C 2.548 178.815 176.300 -0.055 0.000 1.137 228 R CA 1.554 57.677 56.100 0.037 0.000 0.951 228 R CB -1.052 29.289 30.300 0.068 0.000 0.851 228 R HN 0.515 nan 8.270 nan 0.000 0.434 229 A N 0.481 123.265 122.820 -0.060 0.000 1.849 229 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 229 A C 2.120 179.634 177.584 -0.117 0.000 1.202 229 A CA 1.936 53.923 52.037 -0.084 0.000 0.629 229 A CB -0.661 18.279 19.000 -0.100 0.000 0.834 229 A HN 0.262 nan 8.150 nan 0.000 0.447 230 M N -0.338 119.172 119.600 -0.151 0.000 2.089 230 M HA -0.267 4.212 4.480 -0.002 0.000 0.257 230 M C 2.179 178.369 176.300 -0.183 0.000 1.071 230 M CA 2.377 57.570 55.300 -0.179 0.000 1.096 230 M CB -0.956 31.521 32.600 -0.205 0.000 1.330 230 M HN 0.633 nan 8.290 nan 0.000 0.403 231 Q N -0.721 118.947 119.800 -0.221 0.000 1.985 231 Q HA -0.272 4.067 4.340 -0.002 0.000 0.207 231 Q C 2.192 178.128 176.000 -0.106 0.000 0.996 231 Q CA 2.325 58.014 55.803 -0.189 0.000 0.851 231 Q CB -0.324 28.289 28.738 -0.207 0.000 0.921 231 Q HN 0.610 nan 8.270 nan 0.000 0.418 232 Q N -0.316 119.438 119.800 -0.076 0.000 2.173 232 Q HA -0.228 4.111 4.340 -0.002 0.000 0.208 232 Q C 2.103 178.091 176.000 -0.021 0.000 0.989 232 Q CA 1.609 57.392 55.803 -0.032 0.000 0.872 232 Q CB -0.134 28.593 28.738 -0.019 0.000 0.909 232 Q HN 0.540 nan 8.270 nan 0.000 0.420 233 I N 0.228 120.760 120.570 -0.065 0.000 2.162 233 I HA -0.226 3.942 4.170 -0.002 0.000 0.238 233 I C 2.090 178.145 176.117 -0.104 0.000 1.076 233 I CA 1.084 62.328 61.300 -0.094 0.000 1.353 233 I CB -0.782 37.091 38.000 -0.210 0.000 1.063 233 I HN 0.207 nan 8.210 nan 0.000 0.408 234 L N -0.097 121.051 121.223 -0.125 0.000 2.610 234 L HA 0.043 4.382 4.340 -0.002 0.000 0.232 234 L C 1.556 178.399 176.870 -0.045 0.000 1.149 234 L CA 0.306 55.086 54.840 -0.100 0.000 0.872 234 L CB -0.574 41.417 42.059 -0.113 0.000 0.992 234 L HN 0.067 nan 8.230 nan 0.000 0.447 235 S N 0.427 116.110 115.700 -0.029 0.000 2.526 235 S HA 0.152 4.621 4.470 -0.002 0.000 0.247 235 S C 0.100 174.718 174.600 0.030 0.000 1.076 235 S CA -0.439 57.758 58.200 -0.005 0.000 1.105 235 S CB -0.208 62.983 63.200 -0.016 0.000 0.793 235 S HN 0.541 nan 8.310 nan 0.000 0.458 236 Q N -0.190 119.644 119.800 0.057 0.000 2.416 236 Q HA 0.480 4.819 4.340 -0.002 0.000 0.281 236 Q C -2.374 173.705 176.000 0.132 0.000 1.067 236 Q CA -1.794 54.069 55.803 0.101 0.000 0.809 236 Q CB 1.262 30.084 28.738 0.140 0.000 1.418 236 Q HN -0.053 nan 8.270 nan 0.000 0.411 237 P HA -0.301 nan 4.420 nan 0.000 0.214 237 P C -0.239 177.197 177.300 0.227 0.000 1.164 237 P CA 1.645 64.831 63.100 0.143 0.000 0.942 237 P CB -0.147 31.629 31.700 0.127 0.000 0.791 238 H N 0.500 119.667 119.070 0.161 0.000 2.519 238 H HA 0.399 4.954 4.556 -0.002 0.000 0.316 238 H C 0.399 176.009 175.328 0.469 0.000 1.065 238 H CA -1.054 55.141 56.048 0.245 0.000 1.264 238 H CB 0.762 30.635 29.762 0.186 0.000 1.413 238 H HN 0.082 nan 8.280 nan 0.000 0.465 239 R N 5.304 125.959 120.500 0.259 0.000 2.803 239 R HA 0.528 4.867 4.340 -0.002 0.000 0.276 239 R C -3.095 172.940 176.300 -0.441 0.000 0.978 239 R CA -2.118 53.944 56.100 -0.063 0.000 0.939 239 R CB 2.001 32.235 30.300 -0.110 0.000 1.179 239 R HN 0.346 nan 8.270 nan 0.000 0.472 240 P HA -0.021 nan 4.420 nan 0.000 0.273 240 P C 0.122 177.193 177.300 -0.381 0.000 1.250 240 P CA -0.100 62.358 63.100 -1.071 0.000 0.793 240 P CB 0.909 31.810 31.700 -1.333 0.000 1.011 241 T N -3.460 111.007 114.554 -0.144 0.000 3.054 241 T HA 0.537 4.886 4.350 -0.002 0.000 0.255 241 T C 0.235 174.913 174.700 -0.037 0.000 1.035 241 T CA 0.061 62.168 62.100 0.012 0.000 0.941 241 T CB -0.319 68.670 68.868 0.200 0.000 1.026 241 T HN 0.664 nan 8.240 nan 0.000 0.533 242 A N 0.410 123.125 122.820 -0.175 0.000 2.577 242 A HA 0.676 4.995 4.320 -0.002 0.000 0.297 242 A C -1.445 176.022 177.584 -0.195 0.000 1.060 242 A CA -0.726 51.143 52.037 -0.279 0.000 0.697 242 A CB 1.587 20.219 19.000 -0.613 0.000 1.281 242 A HN 0.464 nan 8.150 nan 0.000 0.402 243 V N 0.880 120.707 119.914 -0.145 0.000 2.789 243 V HA 0.697 4.816 4.120 -0.002 0.000 0.311 243 V C -1.047 175.048 176.094 0.001 0.000 1.073 243 V CA -0.550 61.687 62.300 -0.105 0.000 0.921 243 V CB 1.776 33.504 31.823 -0.158 0.000 1.009 243 V HN 1.012 nan 8.190 nan 0.000 0.426 244 F N 4.251 124.069 119.950 -0.221 0.000 2.388 244 F HA 0.672 5.198 4.527 -0.002 0.000 0.358 244 F C -0.216 175.437 175.800 -0.244 0.000 1.122 244 F CA -1.399 56.457 58.000 -0.240 0.000 1.056 244 F CB 0.936 39.663 39.000 -0.455 0.000 1.155 244 F HN 0.641 nan 8.300 nan 0.000 0.461 245 C N 6.328 125.281 119.300 -0.578 0.000 2.273 245 C HA 0.519 4.978 4.460 -0.002 0.000 0.328 245 C C 1.760 176.294 174.990 -0.760 0.000 1.275 245 C CA 0.170 58.834 59.018 -0.591 0.000 1.704 245 C CB -0.129 27.467 27.740 -0.241 0.000 2.326 245 C HN 1.091 nan 8.230 nan 0.000 0.517 246 G N 3.860 112.191 108.800 -0.781 0.000 2.499 246 G HA2 0.255 4.214 3.960 -0.002 0.000 0.221 246 G HA3 0.255 4.214 3.960 -0.002 0.000 0.221 246 G C 0.671 175.444 174.900 -0.212 0.000 1.109 246 G CA 0.994 45.747 45.100 -0.578 0.000 0.749 246 G HN 1.186 nan 8.290 nan 0.000 0.568 247 G N -1.330 107.402 108.800 -0.114 0.000 2.719 247 G HA2 0.437 4.396 3.960 -0.002 0.000 0.298 247 G HA3 0.437 4.396 3.960 -0.002 0.000 0.298 247 G C -0.234 174.713 174.900 0.079 0.000 1.411 247 G CA -0.211 44.935 45.100 0.078 0.000 0.991 247 G HN -0.117 nan 8.290 nan 0.000 0.509 248 D N 0.942 121.406 120.400 0.107 0.000 2.133 248 D HA -0.148 4.491 4.640 -0.002 0.000 0.195 248 D C 2.490 178.961 176.300 0.285 0.000 0.997 248 D CA 0.840 54.936 54.000 0.160 0.000 0.840 248 D CB 0.254 41.095 40.800 0.068 0.000 0.947 248 D HN 0.367 nan 8.370 nan 0.000 0.452 249 I N 0.171 120.868 120.570 0.212 0.000 2.315 249 I HA -0.184 3.985 4.170 -0.002 0.000 0.248 249 I C 2.354 178.538 176.117 0.112 0.000 1.117 249 I CA 0.799 62.212 61.300 0.188 0.000 1.404 249 I CB -0.555 37.531 38.000 0.144 0.000 1.071 249 I HN 0.106 nan 8.210 nan 0.000 0.419 250 M N 0.386 120.036 119.600 0.083 0.000 2.175 250 M HA -0.146 4.332 4.480 -0.002 0.000 0.264 250 M C 2.510 178.818 176.300 0.014 0.000 1.063 250 M CA 1.760 57.070 55.300 0.017 0.000 1.119 250 M CB -0.307 32.253 32.600 -0.066 0.000 1.377 250 M HN 0.239 nan 8.290 nan 0.000 0.415 251 A N 0.570 123.421 122.820 0.050 0.000 1.902 251 A HA -0.240 4.078 4.320 -0.002 0.000 0.217 251 A C 2.154 179.779 177.584 0.069 0.000 1.181 251 A CA 1.960 54.036 52.037 0.064 0.000 0.623 251 A CB -0.785 18.295 19.000 0.134 0.000 0.818 251 A HN 0.639 nan 8.150 nan 0.000 0.443 252 M N -0.012 119.633 119.600 0.074 0.000 2.108 252 M HA -0.093 4.385 4.480 -0.002 0.000 0.261 252 M C 1.938 178.182 176.300 -0.092 0.000 1.066 252 M CA 2.296 57.485 55.300 -0.184 0.000 1.107 252 M CB -0.570 31.757 32.600 -0.455 0.000 1.356 252 M HN 0.265 nan 8.290 nan 0.000 0.406 253 G N -0.533 108.258 108.800 -0.014 0.000 2.422 253 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.218 253 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.218 253 G C 1.514 176.451 174.900 0.061 0.000 1.140 253 G CA 0.786 45.922 45.100 0.060 0.000 0.775 253 G HN 0.670 nan 8.290 nan 0.000 0.545 254 A N 0.148 122.963 122.820 -0.009 0.000 1.968 254 A HA 0.217 4.535 4.320 -0.002 0.000 0.217 254 A C 2.277 179.823 177.584 -0.063 0.000 1.169 254 A CA 0.943 52.941 52.037 -0.065 0.000 0.638 254 A CB -0.269 18.684 19.000 -0.078 0.000 0.812 254 A HN 0.277 nan 8.150 nan 0.000 0.446 255 L N -0.545 120.662 121.223 -0.027 0.000 2.017 255 L HA -0.174 4.164 4.340 -0.002 0.000 0.208 255 L C 2.740 179.599 176.870 -0.019 0.000 1.073 255 L CA 1.544 56.372 54.840 -0.020 0.000 0.745 255 L CB -1.318 40.734 42.059 -0.012 0.000 0.894 255 L HN 0.588 nan 8.230 nan 0.000 0.432 256 C N -0.901 118.407 119.300 0.012 0.000 2.393 256 C HA -0.257 4.201 4.460 -0.002 0.000 0.276 256 C C 3.026 178.058 174.990 0.070 0.000 1.215 256 C CA 1.011 60.081 59.018 0.086 0.000 1.743 256 C CB -1.152 26.706 27.740 0.197 0.000 2.044 256 C HN 0.623 nan 8.230 nan 0.000 0.464 257 A N 0.293 123.049 122.820 -0.108 0.000 1.883 257 A HA 0.016 4.334 4.320 -0.002 0.000 0.217 257 A C 2.474 179.936 177.584 -0.203 0.000 1.186 257 A CA 2.700 54.477 52.037 -0.434 0.000 0.624 257 A CB -1.342 17.151 19.000 -0.844 0.000 0.822 257 A HN 0.890 nan 8.150 nan 0.000 0.444 258 A N 0.145 122.877 122.820 -0.147 0.000 1.859 258 A HA -0.300 4.019 4.320 -0.002 0.000 0.217 258 A C 1.991 179.543 177.584 -0.054 0.000 1.198 258 A CA 2.153 54.133 52.037 -0.095 0.000 0.629 258 A CB -0.909 18.047 19.000 -0.074 0.000 0.830 258 A HN 0.681 nan 8.150 nan 0.000 0.446 259 D N -0.564 119.818 120.400 -0.031 0.000 2.182 259 D HA -0.201 4.437 4.640 -0.002 0.000 0.201 259 D C 1.677 177.977 176.300 0.000 0.000 0.986 259 D CA 1.646 55.642 54.000 -0.007 0.000 0.847 259 D CB -0.196 40.607 40.800 0.006 0.000 0.942 259 D HN 0.679 nan 8.370 nan 0.000 0.467 260 E N -0.718 119.485 120.200 0.005 0.000 2.274 260 E HA -0.027 4.321 4.350 -0.002 0.000 0.194 260 E C 1.792 178.393 176.600 0.001 0.000 0.996 260 E CA 0.433 56.847 56.400 0.025 0.000 0.840 260 E CB 0.112 29.867 29.700 0.092 0.000 0.772 260 E HN 0.455 nan 8.360 nan 0.000 0.491 261 M N -0.644 118.938 119.600 -0.029 0.000 2.494 261 M HA 0.190 4.669 4.480 -0.002 0.000 0.232 261 M C 0.985 177.274 176.300 -0.019 0.000 1.137 261 M CA 0.461 55.743 55.300 -0.030 0.000 1.012 261 M CB 0.710 33.276 32.600 -0.057 0.000 1.567 261 M HN 0.184 nan 8.290 nan 0.000 0.486 262 G N 1.595 110.388 108.800 -0.012 0.000 2.153 262 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.252 262 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.252 262 G C -0.222 174.673 174.900 -0.009 0.000 0.994 262 G CA -0.215 44.881 45.100 -0.006 0.000 0.698 262 G HN 0.327 nan 8.290 nan 0.000 0.521 263 L N 0.067 121.279 121.223 -0.019 0.000 2.399 263 L HA 0.683 5.021 4.340 -0.002 0.000 0.266 263 L C 0.785 177.647 176.870 -0.013 0.000 1.114 263 L CA -0.904 53.924 54.840 -0.020 0.000 0.804 263 L CB 1.127 43.164 42.059 -0.037 0.000 1.146 263 L HN 0.088 nan 8.230 nan 0.000 0.451 264 R N 1.502 121.998 120.500 -0.007 0.000 2.338 264 R HA 0.530 4.869 4.340 -0.002 0.000 0.317 264 R C -1.409 174.894 176.300 0.004 0.000 0.968 264 R CA -0.606 55.495 56.100 0.002 0.000 0.849 264 R CB 1.479 31.784 30.300 0.008 0.000 1.128 264 R HN 0.317 nan 8.270 nan 0.000 0.448 265 V N 6.982 126.902 119.914 0.009 0.000 2.384 265 V HA 0.316 4.434 4.120 -0.002 0.000 0.287 265 V C -1.523 174.588 176.094 0.029 0.000 1.020 265 V CA -1.232 61.077 62.300 0.016 0.000 0.850 265 V CB 2.020 33.851 31.823 0.013 0.000 0.987 265 V HN 0.644 nan 8.190 nan 0.000 0.436 266 P HA 0.115 nan 4.420 nan 0.000 0.267 266 P C 0.843 178.167 177.300 0.040 0.000 1.289 266 P CA -0.010 63.113 63.100 0.039 0.000 0.866 266 P CB 0.735 32.470 31.700 0.058 0.000 1.309 267 Q N 0.584 120.404 119.800 0.033 0.000 2.118 267 Q HA -0.197 4.142 4.340 -0.002 0.000 0.211 267 Q C 1.594 177.610 176.000 0.027 0.000 0.998 267 Q CA 2.212 58.033 55.803 0.030 0.000 0.872 267 Q CB -0.728 28.023 28.738 0.022 0.000 0.925 267 Q HN 0.303 nan 8.270 nan 0.000 0.414 268 D N -1.075 119.335 120.400 0.017 0.000 2.259 268 D HA 0.055 4.693 4.640 -0.002 0.000 0.216 268 D C -0.039 176.262 176.300 0.002 0.000 0.961 268 D CA 0.692 54.697 54.000 0.009 0.000 0.878 268 D CB 0.693 41.490 40.800 -0.003 0.000 1.009 268 D HN 0.122 nan 8.370 nan 0.000 0.490 269 V N -0.298 119.612 119.914 -0.008 0.000 2.623 269 V HA 0.485 4.603 4.120 -0.002 0.000 0.304 269 V C -0.086 175.995 176.094 -0.021 0.000 1.054 269 V CA -1.005 61.276 62.300 -0.032 0.000 0.882 269 V CB 2.015 33.794 31.823 -0.074 0.000 1.002 269 V HN -0.224 nan 8.190 nan 0.000 0.424 270 S N 4.146 119.822 115.700 -0.039 0.000 2.537 270 S HA 0.767 5.236 4.470 -0.002 0.000 0.275 270 S C -0.605 173.957 174.600 -0.064 0.000 1.272 270 S CA -0.325 57.849 58.200 -0.043 0.000 1.050 270 S CB 1.085 64.214 63.200 -0.118 0.000 0.961 270 S HN 0.655 nan 8.310 nan 0.000 0.496 271 L N 4.634 125.853 121.223 -0.007 0.000 2.410 271 L HA 0.661 5.000 4.340 -0.002 0.000 0.270 271 L C -1.036 175.870 176.870 0.060 0.000 0.983 271 L CA -0.518 54.328 54.840 0.010 0.000 0.822 271 L CB 1.470 43.536 42.059 0.012 0.000 1.285 271 L HN 0.701 nan 8.230 nan 0.000 0.409 272 I N 3.418 124.049 120.570 0.102 0.000 2.498 272 I HA 0.709 4.878 4.170 -0.002 0.000 0.290 272 I C 0.167 176.414 176.117 0.216 0.000 1.032 272 I CA -0.278 61.114 61.300 0.153 0.000 1.073 272 I CB 1.851 39.962 38.000 0.184 0.000 1.251 272 I HN 0.721 nan 8.210 nan 0.000 0.426 273 G N 5.145 114.032 108.800 0.146 0.000 2.702 273 G HA2 0.452 4.410 3.960 -0.002 0.000 0.254 273 G HA3 0.452 4.410 3.960 -0.002 0.000 0.254 273 G C -2.076 172.972 174.900 0.247 0.000 1.380 273 G CA -0.221 44.963 45.100 0.140 0.000 1.042 273 G HN 0.509 nan 8.290 nan 0.000 0.557 274 Y N -0.693 119.641 120.300 0.056 0.000 2.348 274 Y HA 0.442 4.990 4.550 -0.002 0.000 0.321 274 Y C -0.381 175.507 175.900 -0.018 0.000 1.163 274 Y CA -0.859 57.282 58.100 0.067 0.000 1.070 274 Y CB 1.873 40.412 38.460 0.131 0.000 1.250 274 Y HN 0.651 nan 8.280 nan 0.000 0.425 275 D N 1.708 122.246 120.400 0.230 0.000 1.910 275 D HA -0.158 4.480 4.640 -0.002 0.000 0.253 275 D C -0.593 175.706 176.300 -0.001 0.000 0.499 275 D CA 1.052 55.131 54.000 0.133 0.000 0.990 275 D CB -0.785 40.050 40.800 0.057 0.000 1.485 275 D HN 0.488 nan 8.370 nan 0.000 0.780 276 N N 0.833 119.516 118.700 -0.027 0.000 2.681 276 N HA -0.154 4.585 4.740 -0.002 0.000 0.259 276 N C -0.926 174.574 175.510 -0.017 0.000 1.066 276 N CA 0.710 53.737 53.050 -0.038 0.000 0.717 276 N CB -1.167 37.353 38.487 0.055 0.000 0.885 276 N HN 0.224 nan 8.380 nan 0.000 0.547 277 V N 2.573 122.463 119.914 -0.041 0.000 2.963 277 V HA 0.099 4.217 4.120 -0.002 0.000 0.306 277 V C 2.181 178.266 176.094 -0.016 0.000 1.077 277 V CA -0.063 62.236 62.300 -0.001 0.000 1.124 277 V CB 0.994 32.835 31.823 0.030 0.000 0.987 277 V HN 0.529 nan 8.190 nan 0.000 0.487 278 R N 2.540 123.058 120.500 0.029 0.000 2.153 278 R HA -0.197 4.141 4.340 -0.002 0.000 0.252 278 R C 1.100 177.438 176.300 0.063 0.000 1.158 278 R CA 2.264 58.392 56.100 0.046 0.000 0.975 278 R CB -0.208 30.128 30.300 0.060 0.000 0.871 278 R HN 0.937 nan 8.270 nan 0.000 0.450 279 N N -1.429 117.322 118.700 0.084 0.000 2.338 279 N HA 0.171 4.910 4.740 -0.002 0.000 0.251 279 N C 0.778 176.281 175.510 -0.011 0.000 1.199 279 N CA 0.177 53.329 53.050 0.170 0.000 0.879 279 N CB 0.934 39.610 38.487 0.316 0.000 1.159 279 N HN -0.015 nan 8.380 nan 0.000 0.514 280 A N 1.613 124.176 122.820 -0.429 0.000 2.070 280 A HA -0.136 4.183 4.320 -0.002 0.000 0.220 280 A C 2.292 179.435 177.584 -0.736 0.000 1.159 280 A CA 0.677 51.938 52.037 -1.294 0.000 0.656 280 A CB -0.448 18.024 19.000 -0.880 0.000 0.800 280 A HN 0.241 nan 8.150 nan 0.000 0.453 281 R N -1.025 119.232 120.500 -0.404 0.000 2.148 281 R HA -0.106 4.233 4.340 -0.002 0.000 0.227 281 R C 0.124 176.204 176.300 -0.367 0.000 1.103 281 R CA 1.147 57.000 56.100 -0.412 0.000 0.983 281 R CB -0.321 29.644 30.300 -0.558 0.000 0.874 281 R HN 0.571 nan 8.270 nan 0.000 0.451 282 Y N -0.482 119.859 120.300 0.069 0.000 2.583 282 Y HA 0.212 4.761 4.550 -0.002 0.000 0.294 282 Y C -0.025 176.065 175.900 0.317 0.000 1.170 282 Y CA -0.680 57.513 58.100 0.155 0.000 1.265 282 Y CB -0.106 38.429 38.460 0.125 0.000 1.119 282 Y HN -0.201 nan 8.280 nan 0.000 0.522 283 F N -0.040 119.965 119.950 0.093 0.000 2.375 283 F HA 0.371 4.897 4.527 -0.002 0.000 0.313 283 F C 0.889 176.723 175.800 0.057 0.000 1.176 283 F CA -1.117 56.924 58.000 0.069 0.000 1.142 283 F CB 0.671 39.694 39.000 0.038 0.000 1.275 283 F HN -0.338 nan 8.300 nan 0.000 0.544 284 T N 4.154 118.833 114.554 0.208 0.000 2.864 284 T HA 0.370 4.719 4.350 -0.002 0.000 0.310 284 T C -2.347 172.413 174.700 0.100 0.000 1.040 284 T CA -1.009 61.165 62.100 0.124 0.000 0.977 284 T CB 1.344 70.255 68.868 0.073 0.000 0.976 284 T HN 0.228 nan 8.240 nan 0.000 0.459 285 P HA 0.525 nan 4.420 nan 0.000 0.284 285 P C -0.709 176.666 177.300 0.126 0.000 1.292 285 P CA -0.754 62.406 63.100 0.099 0.000 0.800 285 P CB 0.596 32.337 31.700 0.068 0.000 1.188 286 A N 0.707 123.571 122.820 0.074 0.000 2.537 286 A HA 0.110 4.428 4.320 -0.002 0.000 0.260 286 A C 0.237 177.821 177.584 0.001 0.000 1.082 286 A CA -0.086 51.961 52.037 0.017 0.000 0.765 286 A CB -1.199 17.774 19.000 -0.044 0.000 1.019 286 A HN 0.534 nan 8.150 nan 0.000 0.507 287 L N 3.836 125.038 121.223 -0.036 0.000 2.418 287 L HA 0.218 4.556 4.340 -0.002 0.000 0.274 287 L C 0.631 177.447 176.870 -0.091 0.000 1.135 287 L CA 0.827 55.636 54.840 -0.051 0.000 0.870 287 L CB 0.442 42.428 42.059 -0.122 0.000 1.154 287 L HN 0.672 nan 8.230 nan 0.000 0.462 288 T N 4.355 118.883 114.554 -0.044 0.000 2.794 288 T HA 0.451 4.799 4.350 -0.002 0.000 0.296 288 T C 0.049 174.696 174.700 -0.089 0.000 0.949 288 T CA 0.060 62.113 62.100 -0.079 0.000 1.101 288 T CB 0.592 69.437 68.868 -0.039 0.000 0.905 288 T HN 0.832 nan 8.240 nan 0.000 0.516 289 T N 2.300 116.772 114.554 -0.136 0.000 2.739 289 T HA 0.509 4.858 4.350 -0.002 0.000 0.303 289 T C -1.539 173.050 174.700 -0.185 0.000 1.389 289 T CA -0.786 61.241 62.100 -0.120 0.000 1.001 289 T CB 0.822 69.635 68.868 -0.093 0.000 1.436 289 T HN 0.330 nan 8.240 nan 0.000 0.500 290 I N 3.725 124.137 120.570 -0.262 0.000 2.315 290 I HA 0.268 4.436 4.170 -0.002 0.000 0.291 290 I C 0.423 176.346 176.117 -0.324 0.000 1.006 290 I CA -0.546 60.505 61.300 -0.416 0.000 1.265 290 I CB 0.862 38.344 38.000 -0.863 0.000 1.387 290 I HN 0.678 nan 8.210 nan 0.000 0.475 291 H N 7.063 125.993 119.070 -0.234 0.000 2.620 291 H HA 0.218 4.773 4.556 -0.002 0.000 0.313 291 H C -0.728 174.572 175.328 -0.047 0.000 1.075 291 H CA -0.346 55.632 56.048 -0.117 0.000 1.397 291 H CB 1.316 31.028 29.762 -0.084 0.000 1.446 291 H HN 0.614 nan 8.280 nan 0.000 0.493 292 Q N 6.694 126.136 119.800 -0.596 0.000 2.271 292 Q HA 0.361 4.700 4.340 -0.002 0.000 0.258 292 Q C -2.679 172.912 176.000 -0.682 0.000 0.936 292 Q CA -2.000 53.615 55.803 -0.313 0.000 0.909 292 Q CB 1.608 30.374 28.738 0.046 0.000 1.253 292 Q HN 0.428 nan 8.270 nan 0.000 0.440 293 P HA 0.149 nan 4.420 nan 0.000 0.268 293 P C -0.845 176.436 177.300 -0.031 0.000 1.541 293 P CA -0.082 63.023 63.100 0.007 0.000 1.093 293 P CB 0.773 32.568 31.700 0.158 0.000 1.551 294 K N 1.223 121.581 120.400 -0.070 0.000 2.062 294 K HA -0.106 4.213 4.320 -0.002 0.000 0.205 294 K C 1.105 177.678 176.600 -0.046 0.000 1.051 294 K CA 1.439 57.680 56.287 -0.077 0.000 0.941 294 K CB -0.172 32.259 32.500 -0.115 0.000 0.719 294 K HN 0.265 nan 8.250 nan 0.000 0.440 295 D N 0.600 120.996 120.400 -0.007 0.000 2.087 295 D HA -0.154 4.485 4.640 -0.002 0.000 0.192 295 D C 1.953 178.252 176.300 -0.001 0.000 0.993 295 D CA 1.883 55.880 54.000 -0.006 0.000 0.828 295 D CB -0.477 40.332 40.800 0.015 0.000 0.968 295 D HN 0.094 nan 8.370 nan 0.000 0.448 296 S N 0.384 116.098 115.700 0.023 0.000 2.400 296 S HA -0.151 4.317 4.470 -0.002 0.000 0.232 296 S C 2.059 176.665 174.600 0.009 0.000 1.025 296 S CA 0.494 58.709 58.200 0.025 0.000 0.993 296 S CB -0.510 62.719 63.200 0.047 0.000 0.808 296 S HN 0.243 nan 8.310 nan 0.000 0.478 297 L N 1.577 122.797 121.223 -0.004 0.000 2.056 297 L HA 0.023 4.362 4.340 -0.002 0.000 0.207 297 L C 2.528 179.381 176.870 -0.028 0.000 1.078 297 L CA 1.397 56.224 54.840 -0.020 0.000 0.749 297 L CB -1.020 41.018 42.059 -0.034 0.000 0.901 297 L HN 0.436 nan 8.230 nan 0.000 0.433 298 G N -0.347 108.431 108.800 -0.037 0.000 2.484 298 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.215 298 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.215 298 G C 1.308 176.210 174.900 0.003 0.000 1.219 298 G CA 0.834 45.912 45.100 -0.037 0.000 0.791 298 G HN 0.605 nan 8.290 nan 0.000 0.550 299 E N -0.170 120.031 120.200 0.000 0.000 2.070 299 E HA -0.191 4.157 4.350 -0.002 0.000 0.197 299 E C 2.295 178.935 176.600 0.066 0.000 1.004 299 E CA 1.932 58.352 56.400 0.034 0.000 0.805 299 E CB -0.775 28.934 29.700 0.015 0.000 0.744 299 E HN 0.291 nan 8.360 nan 0.000 0.451 300 T N 0.117 114.690 114.554 0.030 0.000 2.803 300 T HA -0.105 4.244 4.350 -0.002 0.000 0.269 300 T C 1.735 176.438 174.700 0.006 0.000 1.052 300 T CA 1.346 63.457 62.100 0.018 0.000 1.136 300 T CB -0.301 68.570 68.868 0.005 0.000 0.864 300 T HN 0.452 nan 8.240 nan 0.000 0.467 301 A N 0.749 123.573 122.820 0.006 0.000 1.854 301 A HA 0.053 4.372 4.320 -0.002 0.000 0.214 301 A C 1.958 179.538 177.584 -0.007 0.000 1.192 301 A CA 1.052 53.075 52.037 -0.023 0.000 0.611 301 A CB -1.006 17.970 19.000 -0.040 0.000 0.832 301 A HN 0.488 nan 8.150 nan 0.000 0.442 302 F N 1.640 121.526 119.950 -0.107 0.000 2.192 302 F HA -0.239 4.286 4.527 -0.002 0.000 0.301 302 F C 1.948 177.668 175.800 -0.133 0.000 1.079 302 F CA 1.991 59.914 58.000 -0.129 0.000 1.303 302 F CB -0.137 38.794 39.000 -0.115 0.000 1.024 302 F HN 0.215 nan 8.300 nan 0.000 0.494 303 N N 0.091 118.787 118.700 -0.006 0.000 2.135 303 N HA -0.132 4.607 4.740 -0.002 0.000 0.186 303 N C 1.996 177.409 175.510 -0.160 0.000 1.027 303 N CA 1.653 54.649 53.050 -0.089 0.000 0.849 303 N CB -0.491 38.002 38.487 0.011 0.000 1.002 303 N HN 0.349 nan 8.380 nan 0.000 0.425 304 M N 0.135 119.662 119.600 -0.123 0.000 2.080 304 M HA -0.168 4.310 4.480 -0.002 0.000 0.260 304 M C 1.939 178.131 176.300 -0.180 0.000 1.068 304 M CA 1.199 56.426 55.300 -0.122 0.000 1.109 304 M CB -0.339 32.201 32.600 -0.100 0.000 1.342 304 M HN 0.079 nan 8.290 nan 0.000 0.405 305 L N 0.498 121.575 121.223 -0.243 0.000 1.990 305 L HA -0.222 4.116 4.340 -0.002 0.000 0.213 305 L C 2.211 178.860 176.870 -0.369 0.000 1.072 305 L CA 1.811 56.469 54.840 -0.302 0.000 0.755 305 L CB -0.938 40.901 42.059 -0.368 0.000 0.889 305 L HN 0.176 nan 8.230 nan 0.000 0.432 306 L N -0.243 120.666 121.223 -0.523 0.000 1.971 306 L HA -0.279 4.059 4.340 -0.002 0.000 0.215 306 L C 2.361 179.080 176.870 -0.253 0.000 1.072 306 L CA 2.275 56.829 54.840 -0.478 0.000 0.758 306 L CB -1.109 40.652 42.059 -0.496 0.000 0.889 306 L HN 0.518 nan 8.230 nan 0.000 0.433 307 D N -0.882 119.403 120.400 -0.191 0.000 2.127 307 D HA -0.283 4.356 4.640 -0.002 0.000 0.190 307 D C 2.378 178.619 176.300 -0.099 0.000 1.000 307 D CA 1.809 55.740 54.000 -0.115 0.000 0.839 307 D CB -0.127 40.619 40.800 -0.090 0.000 0.955 307 D HN 0.147 nan 8.370 nan 0.000 0.446 308 R N -0.692 119.743 120.500 -0.107 0.000 2.103 308 R HA -0.144 4.195 4.340 -0.002 0.000 0.242 308 R C 2.450 178.706 176.300 -0.074 0.000 1.142 308 R CA 1.364 57.417 56.100 -0.079 0.000 0.960 308 R CB -0.341 29.909 30.300 -0.083 0.000 0.858 308 R HN 0.346 nan 8.270 nan 0.000 0.439 309 I N -0.917 119.587 120.570 -0.110 0.000 2.087 309 I HA -0.290 3.878 4.170 -0.002 0.000 0.231 309 I C 2.401 178.482 176.117 -0.060 0.000 1.058 309 I CA 1.382 62.630 61.300 -0.087 0.000 1.328 309 I CB -0.569 37.352 38.000 -0.130 0.000 1.079 309 I HN 0.063 nan 8.210 nan 0.000 0.397 310 V N 1.424 121.295 119.914 -0.072 0.000 2.214 310 V HA -0.305 3.813 4.120 -0.002 0.000 0.245 310 V C 1.820 177.894 176.094 -0.035 0.000 1.047 310 V CA 2.476 64.748 62.300 -0.048 0.000 0.998 310 V CB -0.842 30.954 31.823 -0.044 0.000 0.633 310 V HN 0.519 nan 8.190 nan 0.000 0.446 311 N N 0.561 119.238 118.700 -0.039 0.000 2.666 311 N HA -0.044 4.695 4.740 -0.002 0.000 0.194 311 N C 0.579 176.078 175.510 -0.019 0.000 1.220 311 N CA 0.647 53.682 53.050 -0.026 0.000 0.928 311 N CB -0.732 37.739 38.487 -0.028 0.000 0.997 311 N HN 0.665 nan 8.380 nan 0.000 0.447 312 K N 0.147 120.535 120.400 -0.020 0.000 3.177 312 K HA -0.274 4.044 4.320 -0.002 0.000 0.266 312 K C 0.022 176.619 176.600 -0.006 0.000 0.937 312 K CA 0.311 56.593 56.287 -0.008 0.000 0.702 312 K CB -1.198 31.304 32.500 0.003 0.000 1.365 312 K HN 0.451 nan 8.250 nan 0.000 0.466 313 R N 1.233 121.724 120.500 -0.016 0.000 2.543 313 R HA 0.013 4.351 4.340 -0.002 0.000 0.277 313 R C 0.932 177.232 176.300 0.000 0.000 1.074 313 R CA 0.051 56.145 56.100 -0.011 0.000 1.076 313 R CB 0.600 30.888 30.300 -0.021 0.000 0.993 313 R HN 0.181 nan 8.270 nan 0.000 0.459 314 E N 2.436 122.641 120.200 0.009 0.000 2.290 314 E HA -0.017 4.332 4.350 -0.002 0.000 0.197 314 E C -0.459 176.156 176.600 0.026 0.000 0.948 314 E CA 0.473 56.886 56.400 0.022 0.000 0.895 314 E CB 0.501 30.216 29.700 0.025 0.000 0.865 314 E HN 0.650 nan 8.360 nan 0.000 0.486 315 E N 2.949 123.159 120.200 0.017 0.000 2.283 315 E HA 0.189 4.537 4.350 -0.002 0.000 0.278 315 E C -2.352 174.253 176.600 0.008 0.000 1.027 315 E CA -2.235 54.176 56.400 0.018 0.000 0.843 315 E CB 0.298 30.007 29.700 0.014 0.000 1.062 315 E HN -0.063 nan 8.360 nan 0.000 0.401 316 P HA -0.111 nan 4.420 nan 0.000 0.269 316 P C -0.829 176.466 177.300 -0.008 0.000 1.211 316 P CA 0.024 63.123 63.100 -0.001 0.000 0.781 316 P CB 0.558 32.264 31.700 0.011 0.000 0.877 317 Q N -0.115 119.673 119.800 -0.019 0.000 2.426 317 Q HA 0.496 4.835 4.340 -0.002 0.000 0.278 317 Q C -1.758 174.229 176.000 -0.022 0.000 1.007 317 Q CA -0.546 55.246 55.803 -0.019 0.000 0.850 317 Q CB 1.733 30.456 28.738 -0.026 0.000 1.427 317 Q HN 0.460 nan 8.270 nan 0.000 0.391 318 S N 2.587 118.278 115.700 -0.014 0.000 2.547 318 S HA 0.709 5.178 4.470 -0.002 0.000 0.281 318 S C -0.922 173.671 174.600 -0.012 0.000 1.118 318 S CA -0.621 57.572 58.200 -0.012 0.000 0.947 318 S CB 1.106 64.307 63.200 0.002 0.000 1.053 318 S HN 0.554 nan 8.310 nan 0.000 0.482 319 I N 1.821 122.380 120.570 -0.018 0.000 2.466 319 I HA 0.337 4.506 4.170 -0.002 0.000 0.289 319 I C -0.155 175.946 176.117 -0.027 0.000 1.026 319 I CA -0.546 60.745 61.300 -0.015 0.000 1.078 319 I CB 2.006 39.997 38.000 -0.015 0.000 1.249 319 I HN 0.599 nan 8.210 nan 0.000 0.429 320 E N 4.173 124.355 120.200 -0.030 0.000 2.343 320 E HA 0.477 4.826 4.350 -0.002 0.000 0.269 320 E C -1.044 175.473 176.600 -0.138 0.000 1.047 320 E CA -0.408 55.934 56.400 -0.098 0.000 0.874 320 E CB 2.829 32.474 29.700 -0.091 0.000 1.033 320 E HN 0.257 nan 8.360 nan 0.000 0.409 321 V N 2.758 122.523 119.914 -0.247 0.000 3.074 321 V HA 0.322 4.441 4.120 -0.002 0.000 0.314 321 V C -1.360 174.488 176.094 -0.411 0.000 1.117 321 V CA -0.595 61.601 62.300 -0.174 0.000 1.014 321 V CB 2.093 33.883 31.823 -0.056 0.000 1.057 321 V HN 0.676 nan 8.190 nan 0.000 0.438 322 H N 3.920 123.039 119.070 0.081 0.000 2.658 322 H HA 0.450 5.005 4.556 -0.002 0.000 0.337 322 H C -2.590 172.804 175.328 0.110 0.000 1.009 322 H CA -1.502 54.601 56.048 0.092 0.000 1.231 322 H CB 2.046 31.852 29.762 0.073 0.000 1.508 322 H HN 0.535 nan 8.280 nan 0.000 0.517 323 P HA 0.185 nan 4.420 nan 0.000 0.274 323 P C -0.278 177.104 177.300 0.138 0.000 1.231 323 P CA -0.388 62.812 63.100 0.167 0.000 0.790 323 P CB 1.512 33.314 31.700 0.170 0.000 0.951 324 R N 1.644 122.198 120.500 0.091 0.000 2.668 324 R HA 0.521 4.860 4.340 -0.002 0.000 0.272 324 R C -1.054 175.218 176.300 -0.047 0.000 1.019 324 R CA -1.116 55.002 56.100 0.029 0.000 0.894 324 R CB 1.022 31.342 30.300 0.034 0.000 1.228 324 R HN 0.333 nan 8.270 nan 0.000 0.460 325 L N 3.475 124.643 121.223 -0.091 0.000 2.416 325 L HA 0.314 4.653 4.340 -0.002 0.000 0.272 325 L C -0.799 175.972 176.870 -0.165 0.000 1.161 325 L CA -0.152 54.586 54.840 -0.170 0.000 0.845 325 L CB 0.745 42.675 42.059 -0.215 0.000 1.119 325 L HN 0.659 nan 8.230 nan 0.000 0.464 326 I N 4.969 125.424 120.570 -0.193 0.000 2.411 326 I HA 0.297 4.466 4.170 -0.002 0.000 0.284 326 I C 0.001 175.999 176.117 -0.197 0.000 1.012 326 I CA -0.467 60.735 61.300 -0.163 0.000 1.119 326 I CB 1.580 39.503 38.000 -0.128 0.000 1.261 326 I HN 0.591 nan 8.210 nan 0.000 0.448 327 E N 5.203 125.301 120.200 -0.170 0.000 2.152 327 E HA 0.304 4.652 4.350 -0.002 0.000 0.285 327 E C 0.088 176.641 176.600 -0.078 0.000 1.043 327 E CA -0.090 56.227 56.400 -0.139 0.000 0.839 327 E CB 1.732 31.397 29.700 -0.059 0.000 1.069 327 E HN 0.421 nan 8.360 nan 0.000 0.399 328 R N 1.698 122.159 120.500 -0.065 0.000 2.188 328 R HA 0.373 4.712 4.340 -0.002 0.000 0.118 328 R C 0.489 176.788 176.300 -0.001 0.000 1.695 328 R CA -0.099 55.972 56.100 -0.048 0.000 1.482 328 R CB 0.662 30.916 30.300 -0.077 0.000 1.232 328 R HN 0.271 nan 8.270 nan 0.000 0.459 329 R N -0.133 120.373 120.500 0.010 0.000 2.616 329 R HA 0.214 4.553 4.340 -0.002 0.000 0.427 329 R C 0.213 176.545 176.300 0.053 0.000 1.030 329 R CA 0.325 56.447 56.100 0.036 0.000 1.133 329 R CB 1.334 31.651 30.300 0.028 0.000 1.444 329 R HN 0.417 nan 8.270 nan 0.000 0.578 330 S N -0.873 114.863 115.700 0.059 0.000 2.540 330 S HA 0.198 4.667 4.470 -0.002 0.000 0.218 330 S C 0.646 175.293 174.600 0.078 0.000 0.977 330 S CA -0.272 57.968 58.200 0.065 0.000 0.918 330 S CB 0.452 63.691 63.200 0.064 0.000 0.806 330 S HN -0.066 nan 8.310 nan 0.000 0.496 331 V N 1.457 121.439 119.914 0.113 0.000 2.604 331 V HA 0.866 4.984 4.120 -0.002 0.000 0.305 331 V C -0.034 176.145 176.094 0.142 0.000 1.043 331 V CA -0.572 61.815 62.300 0.145 0.000 0.888 331 V CB 1.417 33.393 31.823 0.255 0.000 0.995 331 V HN 0.508 nan 8.190 nan 0.000 0.429 332 A N 2.406 125.325 122.820 0.165 0.000 2.423 332 A HA 0.732 5.051 4.320 -0.002 0.000 0.304 332 A C -0.700 176.971 177.584 0.144 0.000 1.104 332 A CA -0.737 51.378 52.037 0.129 0.000 0.757 332 A CB 0.970 20.031 19.000 0.102 0.000 1.313 332 A HN 0.744 nan 8.150 nan 0.000 0.423 333 D N 0.635 121.051 120.400 0.027 0.000 2.472 333 D HA 0.354 4.992 4.640 -0.002 0.000 0.237 333 D C 0.705 176.887 176.300 -0.197 0.000 1.141 333 D CA 1.234 55.191 54.000 -0.071 0.000 0.875 333 D CB 1.026 41.793 40.800 -0.055 0.000 1.192 333 D HN 0.697 nan 8.370 nan 0.000 0.450 334 G N 1.237 109.755 108.800 -0.470 0.000 2.531 334 G HA2 0.343 4.301 3.960 -0.002 0.000 0.313 334 G HA3 0.343 4.301 3.960 -0.002 0.000 0.313 334 G C -1.766 173.009 174.900 -0.209 0.000 1.238 334 G CA -1.000 43.724 45.100 -0.627 0.000 0.994 334 G HN 0.201 nan 8.290 nan 0.000 0.493 335 P HA -0.058 nan 4.420 nan 0.000 0.218 335 P C 0.743 177.832 177.300 -0.352 0.000 1.146 335 P CA 1.130 64.065 63.100 -0.275 0.000 0.813 335 P CB 0.041 31.475 31.700 -0.443 0.000 0.778 336 F N -2.065 117.848 119.950 -0.063 0.000 2.664 336 F HA 0.297 4.823 4.527 -0.002 0.000 0.303 336 F C 2.181 178.041 175.800 0.100 0.000 1.092 336 F CA -0.417 57.596 58.000 0.022 0.000 1.305 336 F CB -0.566 38.402 39.000 -0.053 0.000 1.054 336 F HN -0.242 nan 8.300 nan 0.000 0.565 337 R N 1.092 121.683 120.500 0.151 0.000 2.112 337 R HA -0.206 4.133 4.340 -0.002 0.000 0.242 337 R C 1.393 177.744 176.300 0.086 0.000 1.137 337 R CA 2.373 58.516 56.100 0.073 0.000 0.944 337 R CB -0.408 29.885 30.300 -0.011 0.000 0.857 337 R HN 0.197 nan 8.270 nan 0.000 0.435 338 D N -0.542 119.901 120.400 0.071 0.000 2.218 338 D HA -0.158 4.481 4.640 -0.002 0.000 0.204 338 D C 0.154 176.382 176.300 -0.121 0.000 0.976 338 D CA 1.145 55.102 54.000 -0.073 0.000 0.853 338 D CB -0.167 40.509 40.800 -0.206 0.000 0.939 338 D HN 0.296 nan 8.370 nan 0.000 0.481 339 Y N 1.170 121.486 120.300 0.028 0.000 2.736 339 Y HA 0.388 4.936 4.550 -0.002 0.000 0.339 339 Y C 0.830 176.762 175.900 0.054 0.000 1.301 339 Y CA -0.112 58.018 58.100 0.050 0.000 1.676 339 Y CB -0.208 38.310 38.460 0.097 0.000 1.725 339 Y HN -0.298 nan 8.280 nan 0.000 0.466 340 R N 0.000 120.569 120.500 0.116 0.000 2.786 340 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 340 R CA 0.000 56.145 56.100 0.075 0.000 0.921 340 R CB 0.000 30.335 30.300 0.058 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535