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 2nqi_1_A DATA FIRST_RESID 33 DATA SEQUENCE NAIKYLGQDY ENLRARCLQN GVLFQDDAFP PVSHSLGFKE LGPNSSKTYG DATA SEQUENCE IKWKRPTELL SNPQFIVDGA TRTDICQGAL GDCWLLAAIA SLTLNETILH DATA SEQUENCE RVVPYGQSFQ EGYAGIFHFQ LWQFGEWVDV VVDDLLPTKD GKLVFVHSAQ DATA SEQUENCE GNEFWSALLE KAYAKVNGSY EALSGGCTSE AFEDFTGGVT EWYDLQKAPS DATA SEQUENCE DLYQIILKAL ERGSLLGCSI NISDIRDLEA ITFKNLVRGH AYSVTDAKQV DATA SEQUENCE TYQGQRVNLI RMRNPWGEVE WKGPWSDNSY EWNKVDPYER EQLRVKMEDG DATA SEQUENCE EFWMSFRDFI REFTKLEICN LT 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 33 N HA 0.000 nan 4.740 nan 0.000 0.220 33 N C 0.000 175.582 175.510 0.121 0.000 1.280 33 N CA 0.000 53.097 53.050 0.078 0.000 0.885 33 N CB 0.000 38.528 38.487 0.068 0.000 1.341 34 A N 2.268 125.172 122.820 0.140 0.000 2.498 34 A HA 0.350 5.858 4.320 1.981 0.000 0.239 34 A C 0.550 178.248 177.584 0.189 0.000 1.068 34 A CA -0.155 52.010 52.037 0.212 0.000 0.766 34 A CB -0.230 18.916 19.000 0.242 0.000 1.003 34 A HN 0.600 nan 8.150 nan 0.000 0.497 35 I N -0.742 119.951 120.570 0.205 0.000 2.581 35 I HA 0.393 5.752 4.170 1.981 0.000 0.288 35 I C -0.055 176.173 176.117 0.186 0.000 1.047 35 I CA -0.692 60.706 61.300 0.165 0.000 1.374 35 I CB 0.854 38.938 38.000 0.141 0.000 1.423 35 I HN 0.516 nan 8.210 nan 0.000 0.549 36 K N 5.046 125.537 120.400 0.153 0.000 2.349 36 K HA 0.136 5.645 4.320 1.981 0.000 0.289 36 K C -0.781 175.943 176.600 0.205 0.000 1.064 36 K CA -0.452 55.936 56.287 0.168 0.000 0.947 36 K CB 0.356 32.920 32.500 0.106 0.000 1.007 36 K HN 0.476 nan 8.250 nan 0.000 0.478 37 Y N 4.592 124.969 120.300 0.128 0.000 2.729 37 Y HA -0.125 5.613 4.550 1.980 0.000 0.331 37 Y C 0.778 176.733 175.900 0.092 0.000 1.208 37 Y CA 0.329 58.505 58.100 0.128 0.000 1.521 37 Y CB -0.186 38.369 38.460 0.158 0.000 1.233 37 Y HN 0.675 nan 8.280 nan 0.000 0.539 38 L N 5.312 126.351 121.223 -0.307 0.000 4.429 38 L HA -0.345 5.184 4.340 1.981 0.000 0.422 38 L C 1.283 178.082 176.870 -0.119 0.000 1.149 38 L CA 0.761 55.407 54.840 -0.323 0.000 0.972 38 L CB -2.002 39.760 42.059 -0.494 0.000 2.059 38 L HN 1.095 nan 8.230 nan 0.000 0.870 39 G N -0.725 108.052 108.800 -0.040 0.000 2.168 39 G HA2 -0.316 4.832 3.960 1.981 0.000 0.263 39 G HA3 -0.316 4.832 3.960 1.981 0.000 0.263 39 G C 0.253 175.161 174.900 0.014 0.000 0.977 39 G CA 0.748 45.845 45.100 -0.005 0.000 0.659 39 G HN 0.585 nan 8.290 nan 0.000 0.533 40 Q N 0.507 120.327 119.800 0.032 0.000 2.296 40 Q HA 0.373 5.902 4.340 1.981 0.000 0.262 40 Q C -0.746 175.285 176.000 0.051 0.000 0.981 40 Q CA -0.149 55.688 55.803 0.055 0.000 0.905 40 Q CB 1.086 29.891 28.738 0.112 0.000 1.186 40 Q HN 0.252 nan 8.270 nan 0.000 0.399 41 D N 2.287 122.684 120.400 -0.005 0.000 2.472 41 D HA 0.017 5.846 4.640 1.981 0.000 0.234 41 D C 0.124 176.360 176.300 -0.106 0.000 1.088 41 D CA -0.429 53.553 54.000 -0.029 0.000 0.882 41 D CB 0.356 41.130 40.800 -0.044 0.000 1.037 41 D HN 0.616 nan 8.370 nan 0.000 0.520 42 Y N 4.249 124.424 120.300 -0.209 0.000 2.040 42 Y HA -0.300 5.437 4.550 1.978 0.000 0.275 42 Y C 1.642 177.332 175.900 -0.350 0.000 1.171 42 Y CA 1.863 59.755 58.100 -0.346 0.000 1.123 42 Y CB 0.368 38.504 38.460 -0.540 0.000 0.963 42 Y HN 0.359 nan 8.280 nan 0.000 0.493 43 E N 0.171 120.070 120.200 -0.501 0.000 2.072 43 E HA -0.226 5.312 4.350 1.981 0.000 0.191 43 E C 2.021 178.390 176.600 -0.385 0.000 0.985 43 E CA 1.038 57.123 56.400 -0.526 0.000 0.801 43 E CB -0.666 28.891 29.700 -0.238 0.000 0.750 43 E HN 0.635 nan 8.360 nan 0.000 0.452 44 N N 1.002 119.545 118.700 -0.262 0.000 2.084 44 N HA -0.129 5.800 4.740 1.981 0.000 0.190 44 N C 2.158 177.527 175.510 -0.235 0.000 1.030 44 N CA 0.790 53.720 53.050 -0.200 0.000 0.849 44 N CB -0.031 38.379 38.487 -0.129 0.000 1.012 44 N HN 0.105 nan 8.380 nan 0.000 0.423 45 L N 0.937 121.982 121.223 -0.297 0.000 2.042 45 L HA -0.158 5.371 4.340 1.981 0.000 0.210 45 L C 2.903 179.538 176.870 -0.392 0.000 1.076 45 L CA 1.089 55.726 54.840 -0.339 0.000 0.749 45 L CB -0.463 41.279 42.059 -0.529 0.000 0.893 45 L HN 0.227 nan 8.230 nan 0.000 0.432 46 R N 0.099 120.270 120.500 -0.548 0.000 2.070 46 R HA -0.179 5.350 4.340 1.981 0.000 0.233 46 R C 2.329 178.427 176.300 -0.338 0.000 1.137 46 R CA 1.593 57.374 56.100 -0.531 0.000 0.945 46 R CB -0.270 29.550 30.300 -0.801 0.000 0.845 46 R HN 0.358 nan 8.270 nan 0.000 0.430 47 A N 1.072 123.713 122.820 -0.298 0.000 1.933 47 A HA -0.145 5.363 4.320 1.981 0.000 0.218 47 A C 2.169 179.667 177.584 -0.143 0.000 1.175 47 A CA 1.230 53.150 52.037 -0.195 0.000 0.628 47 A CB -0.383 18.517 19.000 -0.166 0.000 0.814 47 A HN 0.342 nan 8.150 nan 0.000 0.444 48 R N -1.018 119.399 120.500 -0.139 0.000 2.081 48 R HA -0.133 5.395 4.340 1.981 0.000 0.235 48 R C 2.249 178.506 176.300 -0.071 0.000 1.131 48 R CA 1.494 57.541 56.100 -0.089 0.000 0.960 48 R CB -0.805 29.453 30.300 -0.071 0.000 0.856 48 R HN 0.592 nan 8.270 nan 0.000 0.436 49 C N 0.851 120.098 119.300 -0.087 0.000 2.429 49 C HA -0.069 5.579 4.460 1.981 0.000 0.277 49 C C 2.653 177.602 174.990 -0.067 0.000 1.262 49 C CA 0.579 59.563 59.018 -0.057 0.000 1.733 49 C CB -0.873 26.834 27.740 -0.055 0.000 2.010 49 C HN 0.436 nan 8.230 nan 0.000 0.483 50 L N 0.175 121.338 121.223 -0.099 0.000 2.017 50 L HA -0.234 5.295 4.340 1.981 0.000 0.208 50 L C 2.812 179.652 176.870 -0.050 0.000 1.073 50 L CA 1.687 56.481 54.840 -0.078 0.000 0.745 50 L CB -0.781 41.221 42.059 -0.095 0.000 0.894 50 L HN 0.472 nan 8.230 nan 0.000 0.432 51 Q N 0.437 120.205 119.800 -0.054 0.000 2.096 51 Q HA -0.238 5.291 4.340 1.981 0.000 0.204 51 Q C 1.609 177.593 176.000 -0.026 0.000 0.982 51 Q CA 2.009 57.789 55.803 -0.038 0.000 0.850 51 Q CB -0.053 28.660 28.738 -0.042 0.000 0.901 51 Q HN 0.604 nan 8.270 nan 0.000 0.422 52 N N -1.157 117.528 118.700 -0.025 0.000 2.461 52 N HA 0.050 5.978 4.740 1.981 0.000 0.188 52 N C 0.457 175.962 175.510 -0.008 0.000 1.134 52 N CA 0.266 53.308 53.050 -0.014 0.000 0.878 52 N CB 0.354 38.834 38.487 -0.011 0.000 0.972 52 N HN 0.418 nan 8.380 nan 0.000 0.456 53 G N 1.171 109.965 108.800 -0.010 0.000 2.198 53 G HA2 -0.256 4.892 3.960 1.981 0.000 0.260 53 G HA3 -0.256 4.892 3.960 1.981 0.000 0.260 53 G C 0.049 174.953 174.900 0.006 0.000 1.025 53 G CA 0.703 45.803 45.100 0.000 0.000 0.769 53 G HN 0.310 nan 8.290 nan 0.000 0.507 54 V N -3.017 116.897 119.914 -0.000 0.000 3.113 54 V HA 0.898 6.207 4.120 1.981 0.000 0.316 54 V C 0.485 176.579 176.094 0.000 0.000 1.125 54 V CA -1.759 60.546 62.300 0.009 0.000 1.026 54 V CB 2.133 33.964 31.823 0.012 0.000 1.080 54 V HN 0.307 nan 8.190 nan 0.000 0.444 55 L N 1.872 123.104 121.223 0.014 0.000 2.334 55 L HA 0.503 6.032 4.340 1.981 0.000 0.275 55 L C -0.172 176.739 176.870 0.070 0.000 1.036 55 L CA -0.485 54.357 54.840 0.004 0.000 0.807 55 L CB 1.566 43.645 42.059 0.033 0.000 1.231 55 L HN 0.769 nan 8.230 nan 0.000 0.438 56 F N 2.427 122.327 119.950 -0.084 0.000 2.572 56 F HA 0.108 5.820 4.527 1.974 0.000 0.370 56 F C 0.014 175.824 175.800 0.016 0.000 1.103 56 F CA 0.019 57.996 58.000 -0.038 0.000 1.286 56 F CB 0.369 39.341 39.000 -0.047 0.000 1.105 56 F HN 0.405 nan 8.300 nan 0.000 0.583 57 Q N 4.189 123.628 119.800 -0.602 0.000 2.321 57 Q HA 0.172 5.700 4.340 1.981 0.000 0.270 57 Q C -1.472 173.925 176.000 -1.004 0.000 1.032 57 Q CA -1.010 54.434 55.803 -0.598 0.000 0.784 57 Q CB 1.859 30.422 28.738 -0.291 0.000 1.264 57 Q HN 0.504 nan 8.270 nan 0.000 0.448 58 D N 2.108 122.032 120.400 -0.792 0.000 2.374 58 D HA 0.030 5.858 4.640 1.981 0.000 0.240 58 D C 0.130 176.308 176.300 -0.203 0.000 1.229 58 D CA 0.036 53.705 54.000 -0.551 0.000 0.895 58 D CB 0.783 41.581 40.800 -0.003 0.000 1.046 58 D HN 0.394 nan 8.370 nan 0.000 0.498 59 D N 2.792 123.103 120.400 -0.149 0.000 2.221 59 D HA -0.141 5.688 4.640 1.981 0.000 0.204 59 D C 1.602 177.915 176.300 0.022 0.000 0.982 59 D CA 0.926 54.893 54.000 -0.055 0.000 0.857 59 D CB 0.162 40.950 40.800 -0.020 0.000 0.934 59 D HN 0.549 nan 8.370 nan 0.000 0.475 60 A N -1.036 121.841 122.820 0.096 0.000 2.072 60 A HA 0.042 5.551 4.320 1.981 0.000 0.216 60 A C 0.863 178.623 177.584 0.294 0.000 1.156 60 A CA 0.246 52.375 52.037 0.153 0.000 0.701 60 A CB -0.038 19.049 19.000 0.145 0.000 0.816 60 A HN 0.248 nan 8.150 nan 0.000 0.458 61 F N 0.721 120.703 119.950 0.053 0.000 2.946 61 F HA 0.292 6.003 4.527 1.974 0.000 0.375 61 F C -2.780 172.997 175.800 -0.038 0.000 1.320 61 F CA -2.144 55.893 58.000 0.062 0.000 1.181 61 F CB 1.632 40.717 39.000 0.141 0.000 2.051 61 F HN -0.003 nan 8.300 nan 0.000 0.622 62 P HA 0.184 nan 4.420 nan 0.000 0.274 62 P C -2.685 174.177 177.300 -0.729 0.000 1.246 62 P CA -1.527 61.357 63.100 -0.360 0.000 0.795 62 P CB 0.368 31.923 31.700 -0.241 0.000 1.006 63 P HA 0.077 nan 4.420 nan 0.000 0.225 63 P C -0.400 176.024 177.300 -1.461 0.000 1.813 63 P CA 0.029 62.130 63.100 -1.666 0.000 1.013 63 P CB -0.212 30.955 31.700 -0.888 0.000 1.961 64 V N -1.518 117.796 119.914 -1.000 0.000 3.181 64 V HA 0.450 5.759 4.120 1.981 0.000 0.308 64 V C 1.578 177.663 176.094 -0.016 0.000 1.214 64 V CA -0.454 61.638 62.300 -0.348 0.000 1.053 64 V CB 1.129 32.804 31.823 -0.246 0.000 1.069 64 V HN 0.099 nan 8.190 nan 0.000 0.441 65 S N -0.885 114.839 115.700 0.042 0.000 2.400 65 S HA -0.256 5.403 4.470 1.981 0.000 0.232 65 S C 1.477 176.157 174.600 0.132 0.000 1.025 65 S CA 2.179 60.444 58.200 0.107 0.000 0.993 65 S CB -1.181 62.012 63.200 -0.013 0.000 0.808 65 S HN 0.968 nan 8.310 nan 0.000 0.478 66 H N 1.051 120.187 119.070 0.110 0.000 2.489 66 H HA 0.062 5.806 4.556 1.980 0.000 0.293 66 H C 2.014 177.428 175.328 0.143 0.000 1.066 66 H CA 1.087 57.209 56.048 0.123 0.000 1.305 66 H CB -0.034 29.774 29.762 0.077 0.000 1.386 66 H HN 0.433 nan 8.280 nan 0.000 0.551 67 S N -0.027 115.755 115.700 0.136 0.000 2.496 67 S HA 0.008 5.667 4.470 1.981 0.000 0.224 67 S C 1.957 176.805 174.600 0.414 0.000 0.996 67 S CA 0.267 58.417 58.200 -0.083 0.000 0.927 67 S CB 0.210 62.862 63.200 -0.913 0.000 0.774 67 S HN 0.283 nan 8.310 nan 0.000 0.524 68 L N 0.425 121.955 121.223 0.513 0.000 2.049 68 L HA 0.222 5.751 4.340 1.981 0.000 0.203 68 L C 1.512 178.614 176.870 0.387 0.000 1.074 68 L CA 0.931 56.084 54.840 0.521 0.000 0.749 68 L CB -0.478 41.793 42.059 0.352 0.000 0.907 68 L HN 0.479 nan 8.230 nan 0.000 0.439 69 G N -1.904 107.083 108.800 0.312 0.000 2.392 69 G HA2 0.173 5.322 3.960 1.981 0.000 0.260 69 G HA3 0.173 5.322 3.960 1.981 0.000 0.260 69 G C -0.739 174.342 174.900 0.303 0.000 1.226 69 G CA 0.024 45.278 45.100 0.256 0.000 0.913 69 G HN 0.097 nan 8.290 nan 0.000 0.483 70 F N -1.516 118.518 119.950 0.141 0.000 2.835 70 F HA 0.570 6.285 4.527 1.980 0.000 0.341 70 F C 1.252 177.101 175.800 0.081 0.000 0.940 70 F CA 0.530 58.605 58.000 0.124 0.000 1.125 70 F CB 0.744 39.804 39.000 0.100 0.000 0.974 70 F HN 0.648 nan 8.300 nan 0.000 0.601 71 K N 0.880 121.044 120.400 -0.394 0.000 2.830 71 K HA 0.234 5.743 4.320 1.981 0.000 0.250 71 K C 1.589 178.065 176.600 -0.207 0.000 1.395 71 K CA 0.498 56.666 56.287 -0.198 0.000 0.886 71 K CB -0.122 32.278 32.500 -0.167 0.000 1.889 71 K HN -0.031 nan 8.250 nan 0.000 0.368 72 E N 0.772 120.814 120.200 -0.264 0.000 2.130 72 E HA -0.149 5.389 4.350 1.981 0.000 0.196 72 E C 0.845 177.353 176.600 -0.153 0.000 0.998 72 E CA 0.897 57.194 56.400 -0.173 0.000 0.806 72 E CB 0.155 29.761 29.700 -0.156 0.000 0.738 72 E HN 0.258 nan 8.360 nan 0.000 0.459 73 L N 0.766 121.874 121.223 -0.192 0.000 3.017 73 L HA 0.261 5.790 4.340 1.981 0.000 0.255 73 L C 0.757 177.593 176.870 -0.058 0.000 1.247 73 L CA 0.030 54.817 54.840 -0.087 0.000 1.038 73 L CB 0.088 42.146 42.059 -0.002 0.000 1.380 73 L HN -0.072 nan 8.230 nan 0.000 0.548 74 G N 0.945 109.690 108.800 -0.091 0.000 2.616 74 G HA2 0.294 5.442 3.960 1.981 0.000 0.268 74 G HA3 0.294 5.442 3.960 1.981 0.000 0.268 74 G C -1.436 173.429 174.900 -0.058 0.000 1.213 74 G CA -0.554 44.539 45.100 -0.010 0.000 0.926 74 G HN 0.089 nan 8.290 nan 0.000 0.523 75 P HA -0.048 nan 4.420 nan 0.000 0.226 75 P C 0.426 177.655 177.300 -0.119 0.000 1.153 75 P CA 0.937 64.004 63.100 -0.055 0.000 0.777 75 P CB 0.190 31.879 31.700 -0.019 0.000 0.794 76 N N -0.480 118.136 118.700 -0.141 0.000 2.328 76 N HA 0.081 6.010 4.740 1.981 0.000 0.247 76 N C -0.286 175.007 175.510 -0.363 0.000 1.165 76 N CA -0.277 52.675 53.050 -0.164 0.000 0.873 76 N CB 0.326 38.825 38.487 0.019 0.000 1.125 76 N HN 0.081 nan 8.380 nan 0.000 0.513 77 S N -1.632 113.722 115.700 -0.576 0.000 2.549 77 S HA 0.391 6.049 4.470 1.981 0.000 0.297 77 S C 1.062 175.310 174.600 -0.586 0.000 1.115 77 S CA -0.720 57.227 58.200 -0.421 0.000 1.059 77 S CB 1.970 65.027 63.200 -0.238 0.000 1.046 77 S HN -0.007 nan 8.310 nan 0.000 0.506 78 S N 2.176 117.748 115.700 -0.213 0.000 2.368 78 S HA -0.203 5.456 4.470 1.981 0.000 0.226 78 S C 1.758 176.324 174.600 -0.056 0.000 1.044 78 S CA 1.839 60.023 58.200 -0.026 0.000 1.062 78 S CB -0.546 62.665 63.200 0.019 0.000 0.931 78 S HN 0.804 nan 8.310 nan 0.000 0.440 79 K N 0.483 120.828 120.400 -0.092 0.000 2.020 79 K HA -0.118 5.391 4.320 1.981 0.000 0.212 79 K C 2.471 179.017 176.600 -0.090 0.000 1.050 79 K CA 1.813 58.055 56.287 -0.074 0.000 0.929 79 K CB -0.676 31.792 32.500 -0.053 0.000 0.714 79 K HN 0.333 nan 8.250 nan 0.000 0.443 80 T N 0.621 115.091 114.554 -0.140 0.000 2.622 80 T HA -0.175 5.364 4.350 1.981 0.000 0.266 80 T C 1.533 176.215 174.700 -0.030 0.000 1.047 80 T CA 1.497 63.529 62.100 -0.113 0.000 1.159 80 T CB -0.521 68.251 68.868 -0.160 0.000 0.863 80 T HN 0.126 nan 8.240 nan 0.000 0.422 81 Y N 1.468 121.758 120.300 -0.017 0.000 2.144 81 Y HA -0.219 5.519 4.550 1.981 0.000 0.277 81 Y C 2.717 178.594 175.900 -0.040 0.000 1.229 81 Y CA 0.941 59.028 58.100 -0.021 0.000 1.144 81 Y CB -1.405 37.043 38.460 -0.019 0.000 0.953 81 Y HN 0.346 nan 8.280 nan 0.000 0.515 82 G N -0.952 107.906 108.800 0.097 0.000 2.744 82 G HA2 0.081 5.230 3.960 1.981 0.000 0.211 82 G HA3 0.081 5.230 3.960 1.981 0.000 0.211 82 G C 0.518 175.384 174.900 -0.057 0.000 1.143 82 G CA -0.120 44.983 45.100 0.004 0.000 0.788 82 G HN 0.256 nan 8.290 nan 0.000 0.534 83 I N 0.936 121.463 120.570 -0.071 0.000 2.342 83 I HA 0.276 5.635 4.170 1.981 0.000 0.291 83 I C -0.289 175.756 176.117 -0.119 0.000 1.010 83 I CA -0.354 60.838 61.300 -0.181 0.000 1.308 83 I CB 1.545 39.368 38.000 -0.295 0.000 1.400 83 I HN -0.105 nan 8.210 nan 0.000 0.488 84 K N 5.350 125.666 120.400 -0.140 0.000 2.221 84 K HA 0.370 5.879 4.320 1.981 0.000 0.258 84 K C -1.579 174.978 176.600 -0.072 0.000 0.944 84 K CA -0.625 55.644 56.287 -0.030 0.000 0.823 84 K CB 1.718 34.223 32.500 0.009 0.000 1.113 84 K HN 0.335 nan 8.250 nan 0.000 0.431 85 W N 3.089 124.388 121.300 -0.002 0.000 2.335 85 W HA 0.288 6.130 4.660 1.971 0.000 0.306 85 W C 0.038 176.576 176.519 0.033 0.000 1.216 85 W CA -0.277 57.082 57.345 0.023 0.000 1.237 85 W CB 0.701 30.182 29.460 0.035 0.000 1.243 85 W HN 0.185 nan 8.180 nan 0.000 0.493 86 K N 3.263 123.793 120.400 0.215 0.000 2.464 86 K HA 0.498 6.006 4.320 1.981 0.000 0.253 86 K C -0.264 176.430 176.600 0.157 0.000 0.933 86 K CA -1.305 55.071 56.287 0.149 0.000 0.801 86 K CB 2.627 35.167 32.500 0.067 0.000 1.271 86 K HN 0.329 nan 8.250 nan 0.000 0.430 87 R N 1.559 122.151 120.500 0.153 0.000 2.539 87 R HA 0.111 5.639 4.340 1.981 0.000 0.275 87 R C -1.825 174.455 176.300 -0.034 0.000 1.077 87 R CA -1.759 54.435 56.100 0.158 0.000 1.097 87 R CB 0.162 30.614 30.300 0.254 0.000 1.018 87 R HN 0.262 nan 8.270 nan 0.000 0.483 88 P HA -0.161 nan 4.420 nan 0.000 0.221 88 P C 0.867 177.864 177.300 -0.505 0.000 1.145 88 P CA 1.350 63.958 63.100 -0.821 0.000 0.795 88 P CB 0.138 30.725 31.700 -1.855 0.000 0.775 89 T N -4.215 110.198 114.554 -0.235 0.000 3.088 89 T HA 0.051 5.590 4.350 1.981 0.000 0.259 89 T C 1.393 176.068 174.700 -0.041 0.000 1.122 89 T CA 0.611 62.632 62.100 -0.131 0.000 1.095 89 T CB -0.460 68.415 68.868 0.012 0.000 0.930 89 T HN 0.243 nan 8.240 nan 0.000 0.508 90 E N 0.531 120.718 120.200 -0.022 0.000 2.364 90 E HA 0.280 5.818 4.350 1.981 0.000 0.196 90 E C 1.822 178.411 176.600 -0.019 0.000 0.990 90 E CA 0.024 56.428 56.400 0.006 0.000 0.886 90 E CB 0.050 29.776 29.700 0.043 0.000 0.866 90 E HN 0.397 nan 8.360 nan 0.000 0.493 91 L N 0.404 121.594 121.223 -0.055 0.000 2.127 91 L HA 0.112 5.641 4.340 1.981 0.000 0.203 91 L C 0.827 177.682 176.870 -0.025 0.000 1.080 91 L CA 0.708 55.528 54.840 -0.033 0.000 0.768 91 L CB 0.186 42.233 42.059 -0.021 0.000 0.924 91 L HN 0.019 nan 8.230 nan 0.000 0.444 92 L N -2.428 118.760 121.223 -0.058 0.000 2.350 92 L HA 0.260 5.789 4.340 1.981 0.000 0.260 92 L C 1.028 177.867 176.870 -0.051 0.000 1.015 92 L CA -0.254 54.566 54.840 -0.034 0.000 0.821 92 L CB 2.024 44.083 42.059 -0.001 0.000 1.370 92 L HN -0.286 nan 8.230 nan 0.000 0.416 93 S N 0.684 116.370 115.700 -0.023 0.000 2.387 93 S HA -0.076 5.583 4.470 1.981 0.000 0.226 93 S C 0.843 175.429 174.600 -0.024 0.000 1.026 93 S CA 1.426 59.616 58.200 -0.017 0.000 0.972 93 S CB -0.112 63.087 63.200 -0.000 0.000 0.814 93 S HN 0.696 nan 8.310 nan 0.000 0.477 94 N N 1.308 119.996 118.700 -0.020 0.000 2.757 94 N HA 0.385 6.314 4.740 1.981 0.000 0.296 94 N C -3.002 172.497 175.510 -0.018 0.000 1.874 94 N CA -1.992 51.055 53.050 -0.005 0.000 0.885 94 N CB 1.193 39.697 38.487 0.029 0.000 1.242 94 N HN 0.216 nan 8.380 nan 0.000 0.488 95 P HA 0.119 nan 4.420 nan 0.000 0.271 95 P C -0.871 176.365 177.300 -0.107 0.000 1.218 95 P CA 0.056 62.994 63.100 -0.270 0.000 0.780 95 P CB 0.968 32.038 31.700 -1.051 0.000 0.901 96 Q N 1.297 121.220 119.800 0.206 0.000 2.375 96 Q HA 0.234 5.762 4.340 1.981 0.000 0.271 96 Q C 0.183 176.656 176.000 0.789 0.000 1.074 96 Q CA -0.686 55.408 55.803 0.485 0.000 0.808 96 Q CB 1.943 30.867 28.738 0.311 0.000 1.327 96 Q HN 0.386 nan 8.270 nan 0.000 0.441 97 F N 1.876 122.284 119.950 0.763 0.000 2.098 97 F HA 0.118 4.822 4.527 0.295 0.000 0.294 97 F C 0.407 176.521 175.800 0.524 0.000 1.107 97 F CA 1.182 59.564 58.000 0.637 0.000 1.234 97 F CB 0.521 39.760 39.000 0.397 0.000 1.002 97 F HN 0.478 nan 8.300 nan 0.000 0.472 98 I N 0.709 121.535 120.570 0.426 0.000 2.533 98 I HA 0.327 5.686 4.170 1.981 0.000 0.290 98 I C -1.314 174.939 176.117 0.226 0.000 1.056 98 I CA -1.075 60.374 61.300 0.248 0.000 1.057 98 I CB 2.165 40.229 38.000 0.106 0.000 1.240 98 I HN -0.181 nan 8.210 nan 0.000 0.423 99 V N 1.801 121.824 119.914 0.183 0.000 2.531 99 V HA 0.568 5.877 4.120 1.981 0.000 0.301 99 V C -0.149 176.006 176.094 0.102 0.000 1.034 99 V CA -0.470 61.911 62.300 0.134 0.000 0.865 99 V CB 1.486 33.376 31.823 0.111 0.000 0.995 99 V HN 0.885 nan 8.190 nan 0.000 0.424 100 D N 3.410 123.859 120.400 0.082 0.000 2.708 100 D HA 0.041 5.869 4.640 1.981 0.000 0.236 100 D C 0.500 176.832 176.300 0.052 0.000 1.146 100 D CA 2.705 56.742 54.000 0.061 0.000 0.662 100 D CB -1.074 39.757 40.800 0.052 0.000 1.059 100 D HN 2.506 nan 8.370 nan 0.000 0.428 101 G N -1.528 107.301 108.800 0.048 0.000 2.690 101 G HA2 0.340 5.489 3.960 1.981 0.000 0.686 101 G HA3 0.340 5.489 3.960 1.981 0.000 0.686 101 G C -0.006 174.866 174.900 -0.048 0.000 1.277 101 G CA -0.130 44.975 45.100 0.008 0.000 0.799 101 G HN 1.202 nan 8.290 nan 0.000 0.613 102 A N 1.284 123.960 122.820 -0.239 0.000 2.527 102 A HA 0.826 6.335 4.320 1.981 0.000 0.313 102 A C 0.919 178.370 177.584 -0.222 0.000 1.410 102 A CA 1.165 52.856 52.037 -0.578 0.000 1.060 102 A CB -0.208 17.927 19.000 -1.442 0.000 1.137 102 A HN 2.354 nan 8.150 nan 0.000 0.542 103 T N -0.985 113.628 114.554 0.098 0.000 2.887 103 T HA 0.471 6.009 4.350 1.981 0.000 0.292 103 T C 1.131 175.907 174.700 0.126 0.000 1.087 103 T CA -0.503 61.636 62.100 0.064 0.000 1.009 103 T CB 1.149 70.034 68.868 0.029 0.000 1.203 103 T HN 0.661 nan 8.240 nan 0.000 0.518 104 R N 0.074 120.599 120.500 0.043 0.000 2.152 104 R HA -0.071 5.458 4.340 1.981 0.000 0.232 104 R C 1.742 178.041 176.300 -0.002 0.000 1.117 104 R CA 1.923 58.034 56.100 0.018 0.000 0.981 104 R CB -1.606 28.678 30.300 -0.027 0.000 0.870 104 R HN 0.788 nan 8.270 nan 0.000 0.451 105 T N -1.190 113.368 114.554 0.007 0.000 3.051 105 T HA -0.046 5.493 4.350 1.981 0.000 0.269 105 T C 0.836 175.514 174.700 -0.037 0.000 1.127 105 T CA 1.008 63.101 62.100 -0.011 0.000 1.107 105 T CB -0.123 68.747 68.868 0.004 0.000 0.898 105 T HN 0.193 nan 8.240 nan 0.000 0.517 106 D N 1.173 121.564 120.400 -0.016 0.000 2.363 106 D HA 0.075 5.904 4.640 1.981 0.000 0.226 106 D C 0.241 176.363 176.300 -0.296 0.000 1.020 106 D CA 0.317 54.248 54.000 -0.116 0.000 0.892 106 D CB 0.022 40.846 40.800 0.039 0.000 0.900 106 D HN 0.420 nan 8.370 nan 0.000 0.531 107 I N 1.667 122.104 120.570 -0.221 0.000 2.412 107 I HA 0.144 5.503 4.170 1.981 0.000 0.279 107 I C -0.485 175.490 176.117 -0.237 0.000 1.063 107 I CA -0.626 60.512 61.300 -0.271 0.000 1.193 107 I CB 0.326 38.209 38.000 -0.195 0.000 1.370 107 I HN -0.159 nan 8.210 nan 0.000 0.479 108 C N 5.272 124.352 119.300 -0.366 0.000 2.321 108 C HA 0.337 5.986 4.460 1.981 0.000 0.323 108 C C 0.729 175.428 174.990 -0.485 0.000 1.191 108 C CA -0.830 57.949 59.018 -0.399 0.000 1.455 108 C CB 0.834 28.264 27.740 -0.517 0.000 2.083 108 C HN 0.712 nan 8.230 nan 0.000 0.442 109 Q N 2.042 121.747 119.800 -0.160 0.000 2.349 109 Q HA 0.419 5.947 4.340 1.981 0.000 0.287 109 Q C 0.687 176.663 176.000 -0.040 0.000 1.044 109 Q CA 0.706 56.475 55.803 -0.057 0.000 0.918 109 Q CB 0.751 29.582 28.738 0.154 0.000 1.242 109 Q HN 0.889 nan 8.270 nan 0.000 0.405 110 G N 1.271 110.098 108.800 0.044 0.000 2.940 110 G HA2 0.510 5.659 3.960 1.981 0.000 0.164 110 G HA3 0.510 5.659 3.960 1.981 0.000 0.164 110 G C -0.858 174.092 174.900 0.084 0.000 1.326 110 G CA -0.220 44.948 45.100 0.113 0.000 1.020 110 G HN 0.782 nan 8.290 nan 0.000 0.586 111 A N -0.344 122.556 122.820 0.133 0.000 3.118 111 A HA 0.598 6.107 4.320 1.981 0.000 0.256 111 A C -0.539 177.173 177.584 0.213 0.000 1.667 111 A CA 0.044 52.147 52.037 0.109 0.000 1.338 111 A CB -0.864 18.155 19.000 0.033 0.000 1.127 111 A HN 0.690 nan 8.150 nan 0.000 0.634 112 L N -0.594 120.703 121.223 0.123 0.000 2.505 112 L HA 0.642 6.170 4.340 1.981 0.000 0.259 112 L C 0.511 177.410 176.870 0.048 0.000 0.952 112 L CA 0.050 54.898 54.840 0.014 0.000 0.840 112 L CB 1.818 43.743 42.059 -0.224 0.000 1.358 112 L HN 0.225 nan 8.230 nan 0.000 0.409 113 G N 1.436 110.279 108.800 0.073 0.000 3.397 113 G HA2 0.116 5.264 3.960 1.981 0.000 0.248 113 G HA3 0.116 5.264 3.960 1.981 0.000 0.248 113 G C 0.075 175.089 174.900 0.189 0.000 1.284 113 G CA 0.413 45.602 45.100 0.149 0.000 1.570 113 G HN 0.735 nan 8.290 nan 0.000 0.587 114 D N -0.487 119.938 120.400 0.042 0.000 2.587 114 D HA -0.048 5.781 4.640 1.981 0.000 0.233 114 D C 1.989 178.056 176.300 -0.389 0.000 1.213 114 D CA -0.153 53.714 54.000 -0.222 0.000 0.827 114 D CB -0.998 39.604 40.800 -0.331 0.000 1.006 114 D HN 0.249 nan 8.370 nan 0.000 0.490 115 C N -0.210 119.040 119.300 -0.084 0.000 2.391 115 C HA -0.146 5.503 4.460 1.981 0.000 0.276 115 C C 2.610 177.444 174.990 -0.260 0.000 1.217 115 C CA 0.856 59.786 59.018 -0.146 0.000 1.766 115 C CB -1.721 25.928 27.740 -0.153 0.000 2.046 115 C HN 0.648 nan 8.230 nan 0.000 0.475 116 W N 1.909 123.094 121.300 -0.191 0.000 2.338 116 W HA -0.068 5.787 4.660 1.991 0.000 0.304 116 W C 2.115 178.480 176.519 -0.257 0.000 1.212 116 W CA 1.042 58.247 57.345 -0.232 0.000 1.264 116 W CB -1.602 27.737 29.460 -0.201 0.000 1.142 116 W HN 0.395 nan 8.180 nan 0.000 0.512 117 L N 1.692 122.199 121.223 -1.193 0.000 2.044 117 L HA -0.051 5.478 4.340 1.981 0.000 0.205 117 L C 2.624 179.163 176.870 -0.551 0.000 1.075 117 L CA 1.802 55.965 54.840 -1.129 0.000 0.747 117 L CB -1.033 40.040 42.059 -1.644 0.000 0.903 117 L HN -0.079 nan 8.230 nan 0.000 0.435 118 L N -0.328 120.611 121.223 -0.473 0.000 2.083 118 L HA -0.152 5.377 4.340 1.981 0.000 0.209 118 L C 2.731 179.486 176.870 -0.193 0.000 1.083 118 L CA 1.101 55.770 54.840 -0.286 0.000 0.752 118 L CB -1.157 40.757 42.059 -0.242 0.000 0.899 118 L HN 0.405 nan 8.230 nan 0.000 0.433 119 A N 0.354 123.053 122.820 -0.201 0.000 1.908 119 A HA -0.191 5.318 4.320 1.981 0.000 0.218 119 A C 2.548 180.135 177.584 0.004 0.000 1.181 119 A CA 1.893 53.859 52.037 -0.119 0.000 0.627 119 A CB -0.596 18.318 19.000 -0.144 0.000 0.818 119 A HN 0.416 nan 8.150 nan 0.000 0.445 120 A N -0.156 122.661 122.820 -0.005 0.000 1.898 120 A HA -0.012 5.496 4.320 1.981 0.000 0.216 120 A C 2.114 179.856 177.584 0.265 0.000 1.181 120 A CA 1.381 53.578 52.037 0.266 0.000 0.620 120 A CB -0.563 18.543 19.000 0.175 0.000 0.819 120 A HN 0.492 nan 8.150 nan 0.000 0.442 121 I N -0.103 120.526 120.570 0.098 0.000 2.179 121 I HA -0.290 5.069 4.170 1.981 0.000 0.242 121 I C 3.000 179.099 176.117 -0.030 0.000 1.088 121 I CA 1.079 62.332 61.300 -0.079 0.000 1.357 121 I CB -0.441 37.469 38.000 -0.149 0.000 1.051 121 I HN 0.353 nan 8.210 nan 0.000 0.409 122 A N 0.249 123.055 122.820 -0.023 0.000 1.883 122 A HA -0.240 5.269 4.320 1.981 0.000 0.217 122 A C 2.503 180.084 177.584 -0.005 0.000 1.186 122 A CA 2.415 54.444 52.037 -0.014 0.000 0.624 122 A CB -0.876 18.098 19.000 -0.043 0.000 0.822 122 A HN 0.393 nan 8.150 nan 0.000 0.444 123 S N -0.584 115.142 115.700 0.043 0.000 2.359 123 S HA -0.185 5.474 4.470 1.981 0.000 0.224 123 S C 1.866 176.453 174.600 -0.021 0.000 1.035 123 S CA 1.484 59.704 58.200 0.034 0.000 1.018 123 S CB -0.548 62.741 63.200 0.149 0.000 0.876 123 S HN 0.524 nan 8.310 nan 0.000 0.448 124 L N 2.192 123.413 121.223 -0.003 0.000 2.034 124 L HA -0.211 5.317 4.340 1.981 0.000 0.217 124 L C 2.590 179.377 176.870 -0.140 0.000 1.077 124 L CA 2.613 57.400 54.840 -0.088 0.000 0.769 124 L CB -1.644 40.289 42.059 -0.210 0.000 0.890 124 L HN 0.555 nan 8.230 nan 0.000 0.435 125 T N -3.183 111.293 114.554 -0.130 0.000 2.946 125 T HA -0.183 5.356 4.350 1.981 0.000 0.271 125 T C 1.811 176.438 174.700 -0.121 0.000 1.104 125 T CA 1.536 63.542 62.100 -0.155 0.000 1.114 125 T CB -0.780 68.037 68.868 -0.084 0.000 0.867 125 T HN 0.459 nan 8.240 nan 0.000 0.513 126 L N 0.577 121.742 121.223 -0.096 0.000 2.478 126 L HA 0.250 5.779 4.340 1.981 0.000 0.223 126 L C 1.220 178.040 176.870 -0.085 0.000 1.140 126 L CA 0.215 55.004 54.840 -0.086 0.000 0.842 126 L CB -0.447 41.560 42.059 -0.088 0.000 0.953 126 L HN 0.217 nan 8.230 nan 0.000 0.452 127 N N 0.401 119.044 118.700 -0.095 0.000 2.706 127 N HA 0.035 5.964 4.740 1.981 0.000 0.240 127 N C 0.698 176.155 175.510 -0.089 0.000 1.039 127 N CA -0.082 52.919 53.050 -0.082 0.000 0.888 127 N CB 1.281 39.720 38.487 -0.079 0.000 1.128 127 N HN 0.006 nan 8.380 nan 0.000 0.512 128 E N 1.448 121.611 120.200 -0.062 0.000 2.130 128 E HA -0.156 5.383 4.350 1.981 0.000 0.196 128 E C 0.868 177.465 176.600 -0.005 0.000 0.998 128 E CA 1.891 58.272 56.400 -0.032 0.000 0.806 128 E CB 0.282 30.000 29.700 0.031 0.000 0.738 128 E HN 0.569 nan 8.360 nan 0.000 0.459 129 T N 0.116 114.664 114.554 -0.009 0.000 2.737 129 T HA -0.115 5.424 4.350 1.981 0.000 0.265 129 T C 1.700 176.379 174.700 -0.036 0.000 1.038 129 T CA 1.208 63.308 62.100 -0.000 0.000 1.144 129 T CB -0.239 68.621 68.868 -0.013 0.000 0.866 129 T HN 0.185 nan 8.240 nan 0.000 0.434 130 I N 1.306 121.842 120.570 -0.057 0.000 2.500 130 I HA 0.095 5.454 4.170 1.981 0.000 0.252 130 I C 1.903 177.954 176.117 -0.110 0.000 1.142 130 I CA 0.534 61.800 61.300 -0.057 0.000 1.451 130 I CB -0.593 37.403 38.000 -0.007 0.000 1.093 130 I HN 0.115 nan 8.210 nan 0.000 0.430 131 L N 0.713 121.823 121.223 -0.187 0.000 2.013 131 L HA -0.249 5.279 4.340 1.981 0.000 0.212 131 L C 2.214 178.809 176.870 -0.459 0.000 1.073 131 L CA 2.078 56.696 54.840 -0.370 0.000 0.753 131 L CB -1.092 40.674 42.059 -0.488 0.000 0.890 131 L HN 0.341 nan 8.230 nan 0.000 0.432 132 H N -1.015 117.916 119.070 -0.231 0.000 2.539 132 H HA 0.101 5.835 4.556 1.963 0.000 0.269 132 H C 2.060 177.269 175.328 -0.198 0.000 0.980 132 H CA 0.616 56.474 56.048 -0.318 0.000 1.152 132 H CB 0.180 29.640 29.762 -0.503 0.000 1.407 132 H HN 0.445 nan 8.280 nan 0.000 0.564 133 R N 0.260 120.714 120.500 -0.076 0.000 2.062 133 R HA -0.036 5.492 4.340 1.981 0.000 0.226 133 R C 1.746 178.008 176.300 -0.062 0.000 1.125 133 R CA 0.834 56.863 56.100 -0.118 0.000 0.966 133 R CB -0.067 30.097 30.300 -0.227 0.000 0.861 133 R HN -0.037 nan 8.270 nan 0.000 0.433 134 V N 0.460 120.366 119.914 -0.014 0.000 2.453 134 V HA -0.043 5.266 4.120 1.981 0.000 0.247 134 V C 0.600 176.794 176.094 0.165 0.000 1.048 134 V CA 1.019 63.395 62.300 0.127 0.000 1.049 134 V CB 0.561 32.424 31.823 0.066 0.000 0.672 134 V HN 0.099 nan 8.190 nan 0.000 0.457 135 V N 2.246 122.175 119.914 0.025 0.000 2.239 135 V HA 0.327 5.635 4.120 1.981 0.000 0.267 135 V C -2.475 173.592 176.094 -0.046 0.000 1.056 135 V CA -1.908 60.442 62.300 0.084 0.000 0.830 135 V CB 0.488 32.272 31.823 -0.065 0.000 1.090 135 V HN 0.316 nan 8.190 nan 0.000 0.459 136 P HA 0.023 nan 4.420 nan 0.000 0.266 136 P C -0.470 176.757 177.300 -0.122 0.000 1.193 136 P CA 0.252 63.229 63.100 -0.205 0.000 0.770 136 P CB 0.375 31.800 31.700 -0.458 0.000 0.836 137 Y N 0.751 121.033 120.300 -0.030 0.000 2.299 137 Y HA 0.378 6.121 4.550 1.989 0.000 0.335 137 Y C 1.946 177.824 175.900 -0.037 0.000 1.287 137 Y CA 1.400 59.468 58.100 -0.053 0.000 1.424 137 Y CB 0.062 38.457 38.460 -0.108 0.000 1.326 137 Y HN 0.731 nan 8.280 nan 0.000 0.567 138 G N 1.467 110.385 108.800 0.195 0.000 2.149 138 G HA2 -0.225 4.923 3.960 1.981 0.000 0.235 138 G HA3 -0.225 4.923 3.960 1.981 0.000 0.235 138 G C -0.446 174.466 174.900 0.020 0.000 1.018 138 G CA -0.356 44.805 45.100 0.101 0.000 0.728 138 G HN 0.526 nan 8.290 nan 0.000 0.508 139 Q N -0.044 119.708 119.800 -0.079 0.000 2.312 139 Q HA 0.712 6.241 4.340 1.981 0.000 0.263 139 Q C 0.089 175.981 176.000 -0.181 0.000 0.995 139 Q CA 0.015 55.648 55.803 -0.282 0.000 0.853 139 Q CB 2.220 30.514 28.738 -0.740 0.000 1.300 139 Q HN 0.851 nan 8.270 nan 0.000 0.448 140 S N 0.426 116.073 115.700 -0.089 0.000 2.611 140 S HA 0.452 6.111 4.470 1.981 0.000 0.268 140 S C -0.777 173.830 174.600 0.012 0.000 1.156 140 S CA -0.747 57.500 58.200 0.079 0.000 0.817 140 S CB 0.267 63.567 63.200 0.166 0.000 1.122 140 S HN 0.502 nan 8.310 nan 0.000 0.466 141 F N 1.139 121.237 119.950 0.246 0.000 2.732 141 F HA 0.342 5.970 4.527 1.834 0.000 0.303 141 F C 1.523 177.241 175.800 -0.137 0.000 1.110 141 F CA -0.094 57.828 58.000 -0.131 0.000 1.355 141 F CB 0.037 38.926 39.000 -0.186 0.000 1.081 141 F HN 0.468 nan 8.300 nan 0.000 0.565 142 Q N -0.368 119.535 119.800 0.172 0.000 3.079 142 Q HA 0.171 5.699 4.340 1.981 0.000 0.206 142 Q C 0.073 176.163 176.000 0.149 0.000 1.169 142 Q CA -0.662 55.227 55.803 0.142 0.000 0.340 142 Q CB -0.386 28.428 28.738 0.127 0.000 5.757 142 Q HN -0.029 nan 8.270 nan 0.000 0.307 143 E N 0.196 120.460 120.200 0.106 0.000 2.558 143 E HA 0.208 5.746 4.350 1.981 0.000 0.255 143 E C 0.444 177.083 176.600 0.065 0.000 0.968 143 E CA 1.516 57.962 56.400 0.078 0.000 0.939 143 E CB -0.252 29.481 29.700 0.054 0.000 0.921 143 E HN 0.611 nan 8.360 nan 0.000 0.477 144 G N 3.556 112.383 108.800 0.045 0.000 2.176 144 G HA2 -0.359 4.790 3.960 1.981 0.000 0.253 144 G HA3 -0.359 4.790 3.960 1.981 0.000 0.253 144 G C -0.060 174.824 174.900 -0.026 0.000 0.979 144 G CA 0.221 45.313 45.100 -0.014 0.000 0.641 144 G HN 0.671 nan 8.290 nan 0.000 0.530 145 Y N 1.001 121.255 120.300 -0.076 0.000 2.632 145 Y HA 0.376 6.102 4.550 1.960 0.000 0.329 145 Y C 0.836 176.689 175.900 -0.077 0.000 1.174 145 Y CA 0.536 58.576 58.100 -0.101 0.000 1.469 145 Y CB 0.814 39.279 38.460 0.008 0.000 1.242 145 Y HN 0.628 nan 8.280 nan 0.000 0.540 146 A N 4.572 126.926 122.820 -0.776 0.000 2.568 146 A HA 0.465 5.974 4.320 1.981 0.000 0.287 146 A C 1.047 178.224 177.584 -0.678 0.000 0.967 146 A CA 0.035 51.697 52.037 -0.626 0.000 1.004 146 A CB -0.799 17.993 19.000 -0.347 0.000 1.233 146 A HN 1.754 nan 8.150 nan 0.000 0.513 147 G N 0.003 108.052 108.800 -1.251 0.000 2.198 147 G HA2 -0.208 4.941 3.960 1.981 0.000 0.257 147 G HA3 -0.208 4.941 3.960 1.981 0.000 0.257 147 G C -0.020 174.903 174.900 0.038 0.000 1.042 147 G CA 0.709 45.585 45.100 -0.374 0.000 0.791 147 G HN 1.324 nan 8.290 nan 0.000 0.502 148 I N -1.237 119.191 120.570 -0.237 0.000 2.656 148 I HA 0.822 6.181 4.170 1.981 0.000 0.292 148 I C -0.983 174.907 176.117 -0.378 0.000 1.144 148 I CA -1.509 59.761 61.300 -0.050 0.000 1.038 148 I CB 1.348 39.185 38.000 -0.272 0.000 1.244 148 I HN -0.073 nan 8.210 nan 0.000 0.420 149 F N 4.543 124.634 119.950 0.234 0.000 2.650 149 F HA 0.634 6.515 4.527 2.257 0.000 0.320 149 F C -0.482 175.319 175.800 0.002 0.000 1.091 149 F CA -0.426 57.612 58.000 0.065 0.000 0.962 149 F CB 1.865 40.920 39.000 0.092 0.000 1.363 149 F HN 0.575 nan 8.300 nan 0.000 0.482 150 H N -1.416 117.354 119.070 -0.500 0.000 3.016 150 H HA 0.796 6.539 4.556 1.978 0.000 0.362 150 H C -2.167 172.672 175.328 -0.815 0.000 1.233 150 H CA -1.153 54.613 56.048 -0.470 0.000 1.124 150 H CB 2.092 31.518 29.762 -0.560 0.000 1.850 150 H HN 0.391 nan 8.280 nan 0.000 0.549 151 F N -0.042 119.914 119.950 0.010 0.000 2.626 151 F HA 0.359 6.036 4.527 1.916 0.000 0.311 151 F C -0.805 175.055 175.800 0.101 0.000 1.088 151 F CA -0.880 57.127 58.000 0.012 0.000 0.949 151 F CB 2.751 41.841 39.000 0.151 0.000 1.322 151 F HN 0.559 nan 8.300 nan 0.000 0.461 152 Q N 2.835 122.826 119.800 0.319 0.000 2.316 152 Q HA 0.772 6.301 4.340 1.981 0.000 0.264 152 Q C -1.352 174.977 176.000 0.548 0.000 0.987 152 Q CA -0.760 55.271 55.803 0.379 0.000 0.852 152 Q CB 2.968 31.878 28.738 0.287 0.000 1.287 152 Q HN 0.560 nan 8.270 nan 0.000 0.448 153 L N 0.924 122.452 121.223 0.508 0.000 2.371 153 L HA 0.496 6.025 4.340 1.981 0.000 0.262 153 L C -0.959 175.986 176.870 0.125 0.000 1.006 153 L CA -0.940 54.132 54.840 0.387 0.000 0.818 153 L CB 2.367 44.495 42.059 0.115 0.000 1.354 153 L HN 0.650 nan 8.230 nan 0.000 0.415 154 W N 3.723 124.741 121.300 -0.470 0.000 2.367 154 W HA 0.350 6.197 4.660 1.977 0.000 0.329 154 W C -1.341 174.870 176.519 -0.514 0.000 1.066 154 W CA -0.150 56.676 57.345 -0.864 0.000 1.435 154 W CB 1.206 29.994 29.460 -1.119 0.000 1.296 154 W HN 0.522 nan 8.180 nan 0.000 0.401 155 Q N 4.793 124.054 119.800 -0.898 0.000 2.389 155 Q HA 0.231 5.760 4.340 1.981 0.000 0.277 155 Q C -0.109 175.333 176.000 -0.931 0.000 1.082 155 Q CA -0.840 54.363 55.803 -0.999 0.000 0.810 155 Q CB 1.772 29.859 28.738 -1.086 0.000 1.374 155 Q HN 0.515 nan 8.270 nan 0.000 0.422 156 F N 0.202 119.862 119.950 -0.484 0.000 3.100 156 F HA -0.237 5.478 4.527 1.981 0.000 0.284 156 F C 1.125 176.636 175.800 -0.480 0.000 0.875 156 F CA 1.217 58.998 58.000 -0.366 0.000 1.039 156 F CB -2.286 36.578 39.000 -0.226 0.000 1.111 156 F HN 0.887 nan 8.300 nan 0.000 0.575 157 G N -0.634 107.735 108.800 -0.719 0.000 2.198 157 G HA2 -0.218 4.931 3.960 1.981 0.000 0.260 157 G HA3 -0.218 4.931 3.960 1.981 0.000 0.260 157 G C -0.061 174.295 174.900 -0.906 0.000 1.025 157 G CA 0.464 45.074 45.100 -0.817 0.000 0.769 157 G HN 0.562 nan 8.290 nan 0.000 0.507 158 E N -1.693 117.834 120.200 -1.122 0.000 2.366 158 E HA 0.327 5.865 4.350 1.981 0.000 0.278 158 E C -0.846 175.519 176.600 -0.391 0.000 0.923 158 E CA -0.989 55.128 56.400 -0.471 0.000 0.761 158 E CB 1.042 30.679 29.700 -0.105 0.000 1.231 158 E HN 0.241 nan 8.360 nan 0.000 0.443 159 W N 1.822 123.236 121.300 0.189 0.000 2.446 159 W HA 0.275 6.121 4.660 1.977 0.000 0.316 159 W C 0.194 176.802 176.519 0.148 0.000 1.376 159 W CA -0.207 57.288 57.345 0.250 0.000 1.300 159 W CB 0.682 30.317 29.460 0.291 0.000 1.351 159 W HN 0.061 nan 8.180 nan 0.000 0.530 160 V N 5.227 125.357 119.914 0.360 0.000 2.495 160 V HA 0.221 5.529 4.120 1.981 0.000 0.298 160 V C -0.697 175.576 176.094 0.297 0.000 1.031 160 V CA -0.800 61.665 62.300 0.274 0.000 0.871 160 V CB 1.669 33.598 31.823 0.176 0.000 0.988 160 V HN 0.403 nan 8.190 nan 0.000 0.432 161 D N 4.433 125.005 120.400 0.286 0.000 2.343 161 D HA 0.412 6.241 4.640 1.981 0.000 0.255 161 D C -0.619 175.867 176.300 0.310 0.000 1.187 161 D CA 0.202 54.374 54.000 0.287 0.000 0.875 161 D CB 1.177 42.136 40.800 0.266 0.000 1.136 161 D HN 0.386 nan 8.370 nan 0.000 0.469 162 V N 5.192 125.290 119.914 0.308 0.000 2.417 162 V HA 0.328 5.637 4.120 1.981 0.000 0.291 162 V C 0.160 176.477 176.094 0.373 0.000 1.024 162 V CA -0.926 61.576 62.300 0.337 0.000 0.861 162 V CB 1.392 33.338 31.823 0.205 0.000 0.985 162 V HN 0.491 nan 8.190 nan 0.000 0.436 163 V N 4.517 124.657 119.914 0.376 0.000 2.716 163 V HA 0.926 6.235 4.120 1.981 0.000 0.304 163 V C -0.160 176.223 176.094 0.482 0.000 1.053 163 V CA -0.478 62.050 62.300 0.379 0.000 0.984 163 V CB 1.659 33.626 31.823 0.238 0.000 1.021 163 V HN 0.877 nan 8.190 nan 0.000 0.467 164 V N 0.863 121.110 119.914 0.555 0.000 2.962 164 V HA 0.736 6.045 4.120 1.981 0.000 0.313 164 V C -0.578 175.946 176.094 0.718 0.000 1.099 164 V CA -0.618 62.065 62.300 0.638 0.000 0.971 164 V CB 1.576 33.781 31.823 0.637 0.000 1.028 164 V HN 1.163 nan 8.190 nan 0.000 0.430 165 D N 1.284 122.094 120.400 0.685 0.000 2.344 165 D HA 0.233 6.062 4.640 1.981 0.000 0.244 165 D C 0.332 176.984 176.300 0.587 0.000 1.134 165 D CA -0.018 54.343 54.000 0.601 0.000 0.930 165 D CB 0.935 41.889 40.800 0.257 0.000 1.175 165 D HN 0.786 nan 8.370 nan 0.000 0.437 166 D N 0.661 121.419 120.400 0.597 0.000 2.370 166 D HA 0.032 5.861 4.640 1.981 0.000 0.230 166 D C 0.083 176.671 176.300 0.480 0.000 1.143 166 D CA -0.456 53.916 54.000 0.619 0.000 0.834 166 D CB -0.693 40.598 40.800 0.818 0.000 0.944 166 D HN 0.319 nan 8.370 nan 0.000 0.504 167 L N 0.558 122.047 121.223 0.443 0.000 2.462 167 L HA 0.223 5.751 4.340 1.981 0.000 0.272 167 L C 0.263 177.514 176.870 0.635 0.000 1.166 167 L CA 0.066 55.187 54.840 0.469 0.000 0.880 167 L CB 0.630 42.929 42.059 0.400 0.000 1.142 167 L HN -0.047 nan 8.230 nan 0.000 0.473 168 L N 5.370 126.868 121.223 0.458 0.000 2.354 168 L HA 0.530 6.059 4.340 1.981 0.000 0.269 168 L C -2.334 174.455 176.870 -0.136 0.000 1.005 168 L CA -2.112 52.892 54.840 0.273 0.000 0.819 168 L CB 2.328 44.529 42.059 0.237 0.000 1.311 168 L HN 0.328 nan 8.230 nan 0.000 0.423 169 P HA 0.128 nan 4.420 nan 0.000 0.271 169 P C -0.881 176.088 177.300 -0.552 0.000 1.226 169 P CA -0.130 62.444 63.100 -0.877 0.000 0.765 169 P CB 0.728 31.747 31.700 -1.134 0.000 0.835 170 T N 0.269 114.567 114.554 -0.427 0.000 2.906 170 T HA 0.713 6.252 4.350 1.981 0.000 0.295 170 T C -1.021 173.519 174.700 -0.267 0.000 1.075 170 T CA -1.008 60.922 62.100 -0.284 0.000 1.005 170 T CB 2.063 70.843 68.868 -0.147 0.000 1.136 170 T HN 0.273 nan 8.240 nan 0.000 0.498 171 K N 0.831 121.098 120.400 -0.221 0.000 2.535 171 K HA 0.391 5.899 4.320 1.981 0.000 0.250 171 K C -0.986 175.534 176.600 -0.133 0.000 0.948 171 K CA -0.536 55.646 56.287 -0.174 0.000 0.796 171 K CB 0.924 33.305 32.500 -0.198 0.000 1.216 171 K HN 0.743 nan 8.250 nan 0.000 0.432 172 D N 3.457 123.799 120.400 -0.097 0.000 2.701 172 D HA -0.209 5.619 4.640 1.981 0.000 0.235 172 D C 0.634 176.889 176.300 -0.075 0.000 1.155 172 D CA 1.788 55.742 54.000 -0.077 0.000 0.649 172 D CB -1.307 39.447 40.800 -0.077 0.000 1.050 172 D HN 1.119 nan 8.370 nan 0.000 0.425 173 G N -1.203 107.554 108.800 -0.072 0.000 2.162 173 G HA2 -0.343 4.806 3.960 1.981 0.000 0.260 173 G HA3 -0.343 4.806 3.960 1.981 0.000 0.260 173 G C 0.213 175.074 174.900 -0.066 0.000 0.976 173 G CA 0.678 45.745 45.100 -0.056 0.000 0.655 173 G HN 0.373 nan 8.290 nan 0.000 0.533 174 K N 0.053 120.389 120.400 -0.106 0.000 2.259 174 K HA 0.579 6.088 4.320 1.981 0.000 0.252 174 K C 0.810 177.309 176.600 -0.168 0.000 0.936 174 K CA -0.963 55.242 56.287 -0.137 0.000 0.810 174 K CB 1.676 34.069 32.500 -0.178 0.000 1.143 174 K HN 0.203 nan 8.250 nan 0.000 0.427 175 L N 2.319 123.453 121.223 -0.149 0.000 2.578 175 L HA -0.067 5.461 4.340 1.981 0.000 0.279 175 L C 1.623 178.329 176.870 -0.272 0.000 1.227 175 L CA -0.173 54.566 54.840 -0.168 0.000 0.900 175 L CB 0.138 42.166 42.059 -0.051 0.000 1.144 175 L HN 0.368 nan 8.230 nan 0.000 0.496 176 V N 3.011 122.656 119.914 -0.448 0.000 2.535 176 V HA -0.098 5.210 4.120 1.981 0.000 0.246 176 V C 0.994 176.814 176.094 -0.456 0.000 1.045 176 V CA 1.191 63.129 62.300 -0.602 0.000 1.058 176 V CB -0.370 30.817 31.823 -1.059 0.000 0.689 176 V HN 0.485 nan 8.190 nan 0.000 0.461 177 F N -1.061 118.790 119.950 -0.164 0.000 2.589 177 F HA 0.438 6.150 4.527 1.974 0.000 0.207 177 F C 0.635 176.423 175.800 -0.020 0.000 1.028 177 F CA -1.172 56.755 58.000 -0.122 0.000 1.009 177 F CB -0.687 38.173 39.000 -0.232 0.000 2.173 177 F HN -0.314 nan 8.300 nan 0.000 0.637 178 V N 2.008 122.014 119.914 0.153 0.000 2.763 178 V HA 0.182 5.491 4.120 1.981 0.000 0.306 178 V C -0.258 175.795 176.094 -0.068 0.000 1.059 178 V CA 0.093 62.357 62.300 -0.060 0.000 1.138 178 V CB -0.066 31.664 31.823 -0.155 0.000 0.940 178 V HN 0.728 nan 8.190 nan 0.000 0.489 179 H N 2.827 121.793 119.070 -0.173 0.000 2.990 179 H HA 0.529 6.270 4.556 1.975 0.000 0.343 179 H C -0.677 174.488 175.328 -0.272 0.000 1.270 179 H CA -0.731 55.172 56.048 -0.241 0.000 1.118 179 H CB 1.519 31.159 29.762 -0.203 0.000 1.861 179 H HN 0.545 nan 8.280 nan 0.000 0.544 180 S N -0.918 114.637 115.700 -0.243 0.000 2.646 180 S HA 0.483 6.142 4.470 1.981 0.000 0.276 180 S C 1.323 175.876 174.600 -0.079 0.000 1.222 180 S CA 0.058 58.121 58.200 -0.228 0.000 1.014 180 S CB 0.898 63.940 63.200 -0.264 0.000 0.991 180 S HN 0.784 nan 8.310 nan 0.000 0.533 181 A N 2.692 125.475 122.820 -0.062 0.000 2.019 181 A HA -0.009 5.500 4.320 1.981 0.000 0.219 181 A C 0.920 178.487 177.584 -0.029 0.000 1.164 181 A CA 1.018 53.047 52.037 -0.014 0.000 0.644 181 A CB -0.474 18.521 19.000 -0.009 0.000 0.805 181 A HN 0.868 nan 8.150 nan 0.000 0.449 182 Q N -0.071 119.696 119.800 -0.055 0.000 2.389 182 Q HA 0.364 5.893 4.340 1.981 0.000 0.244 182 Q C 1.066 176.987 176.000 -0.132 0.000 1.056 182 Q CA 0.011 55.776 55.803 -0.062 0.000 0.908 182 Q CB 0.798 29.517 28.738 -0.033 0.000 1.273 182 Q HN 0.403 nan 8.270 nan 0.000 0.471 183 G N 3.289 112.020 108.800 -0.114 0.000 2.535 183 G HA2 -0.272 4.877 3.960 1.981 0.000 0.218 183 G HA3 -0.272 4.877 3.960 1.981 0.000 0.218 183 G C 0.840 175.597 174.900 -0.237 0.000 1.122 183 G CA 0.729 45.731 45.100 -0.164 0.000 0.769 183 G HN 0.813 nan 8.290 nan 0.000 0.549 184 N N -1.023 117.574 118.700 -0.171 0.000 2.251 184 N HA 0.166 6.094 4.740 1.981 0.000 0.217 184 N C 0.227 175.631 175.510 -0.177 0.000 1.124 184 N CA -0.286 52.718 53.050 -0.076 0.000 0.843 184 N CB 0.399 38.917 38.487 0.051 0.000 1.024 184 N HN 0.284 nan 8.380 nan 0.000 0.501 185 E N 0.108 120.030 120.200 -0.463 0.000 2.166 185 E HA 0.206 5.744 4.350 1.981 0.000 0.275 185 E C -0.905 175.263 176.600 -0.721 0.000 0.941 185 E CA -0.736 55.476 56.400 -0.313 0.000 0.784 185 E CB 0.735 30.348 29.700 -0.144 0.000 1.115 185 E HN 0.259 nan 8.360 nan 0.000 0.399 186 F N 3.251 123.210 119.950 0.014 0.000 2.746 186 F HA 0.114 5.758 4.527 1.863 0.000 0.320 186 F C 1.392 177.117 175.800 -0.126 0.000 1.097 186 F CA -0.771 57.230 58.000 0.001 0.000 1.195 186 F CB 0.151 39.272 39.000 0.201 0.000 1.056 186 F HN 0.640 nan 8.300 nan 0.000 0.562 187 W N 1.015 122.133 121.300 -0.305 0.000 2.358 187 W HA -0.166 5.592 4.660 1.830 0.000 0.303 187 W C 1.818 178.205 176.519 -0.220 0.000 1.208 187 W CA 1.540 58.508 57.345 -0.628 0.000 1.274 187 W CB -1.457 27.340 29.460 -1.104 0.000 1.138 187 W HN 0.158 nan 8.180 nan 0.000 0.515 188 S N 1.504 116.356 115.700 -1.413 0.000 2.406 188 S HA 0.077 5.736 4.470 1.981 0.000 0.228 188 S C 2.210 176.485 174.600 -0.541 0.000 1.020 188 S CA 1.184 58.599 58.200 -1.307 0.000 0.965 188 S CB -0.850 61.370 63.200 -1.635 0.000 0.798 188 S HN 0.304 nan 8.310 nan 0.000 0.488 189 A N 2.159 124.780 122.820 -0.331 0.000 1.902 189 A HA 0.164 5.672 4.320 1.981 0.000 0.217 189 A C 2.296 179.942 177.584 0.103 0.000 1.181 189 A CA 1.346 53.361 52.037 -0.037 0.000 0.623 189 A CB -0.838 18.221 19.000 0.098 0.000 0.818 189 A HN 0.527 nan 8.150 nan 0.000 0.443 190 L N -1.086 120.225 121.223 0.146 0.000 2.109 190 L HA -0.117 5.412 4.340 1.981 0.000 0.207 190 L C 2.513 179.324 176.870 -0.097 0.000 1.086 190 L CA 0.913 55.935 54.840 0.304 0.000 0.760 190 L CB -0.454 41.960 42.059 0.591 0.000 0.910 190 L HN 0.466 nan 8.230 nan 0.000 0.437 191 L N 0.145 121.010 121.223 -0.597 0.000 2.056 191 L HA -0.204 5.325 4.340 1.981 0.000 0.207 191 L C 2.430 179.079 176.870 -0.369 0.000 1.078 191 L CA 1.783 55.985 54.840 -1.064 0.000 0.749 191 L CB -0.628 40.998 42.059 -0.723 0.000 0.901 191 L HN 0.284 nan 8.230 nan 0.000 0.433 192 E N -0.403 119.679 120.200 -0.197 0.000 2.110 192 E HA -0.304 5.234 4.350 1.981 0.000 0.193 192 E C 2.220 178.829 176.600 0.015 0.000 0.988 192 E CA 1.328 57.693 56.400 -0.059 0.000 0.804 192 E CB -0.107 29.591 29.700 -0.004 0.000 0.745 192 E HN 0.558 nan 8.360 nan 0.000 0.458 193 K N -0.054 120.409 120.400 0.104 0.000 2.097 193 K HA -0.103 5.406 4.320 1.981 0.000 0.205 193 K C 1.973 178.580 176.600 0.011 0.000 1.050 193 K CA 1.037 57.403 56.287 0.130 0.000 0.938 193 K CB -0.108 32.664 32.500 0.453 0.000 0.718 193 K HN 0.146 nan 8.250 nan 0.000 0.442 194 A N -0.002 122.845 122.820 0.045 0.000 1.968 194 A HA -0.149 5.360 4.320 1.981 0.000 0.217 194 A C 1.954 179.484 177.584 -0.091 0.000 1.169 194 A CA 0.972 53.038 52.037 0.049 0.000 0.638 194 A CB -0.654 18.472 19.000 0.210 0.000 0.812 194 A HN 0.505 nan 8.150 nan 0.000 0.446 195 Y N 0.397 120.587 120.300 -0.182 0.000 2.184 195 Y HA -0.015 5.720 4.550 1.976 0.000 0.290 195 Y C 2.733 178.473 175.900 -0.267 0.000 1.129 195 Y CA 1.065 59.046 58.100 -0.198 0.000 1.144 195 Y CB -0.470 37.900 38.460 -0.151 0.000 0.995 195 Y HN 0.326 nan 8.280 nan 0.000 0.513 196 A N 0.584 123.306 122.820 -0.163 0.000 1.896 196 A HA -0.367 5.141 4.320 1.981 0.000 0.220 196 A C 2.299 179.536 177.584 -0.579 0.000 1.206 196 A CA 2.454 54.295 52.037 -0.326 0.000 0.647 196 A CB -0.992 17.621 19.000 -0.645 0.000 0.828 196 A HN 0.535 nan 8.150 nan 0.000 0.455 197 K N -0.246 119.538 120.400 -1.026 0.000 2.044 197 K HA -0.166 5.343 4.320 1.981 0.000 0.210 197 K C 1.900 178.173 176.600 -0.545 0.000 1.049 197 K CA 2.228 57.682 56.287 -1.389 0.000 0.927 197 K CB -0.451 31.463 32.500 -0.978 0.000 0.713 197 K HN 0.533 nan 8.250 nan 0.000 0.443 198 V N -0.920 118.714 119.914 -0.467 0.000 2.759 198 V HA -0.084 5.224 4.120 1.981 0.000 0.256 198 V C 1.198 177.124 176.094 -0.280 0.000 1.080 198 V CA 1.620 63.664 62.300 -0.427 0.000 1.101 198 V CB -0.509 30.890 31.823 -0.707 0.000 0.698 198 V HN 0.277 nan 8.190 nan 0.000 0.477 199 N N 0.576 119.105 118.700 -0.286 0.000 2.270 199 N HA 0.243 6.171 4.740 1.981 0.000 0.198 199 N C 1.551 177.054 175.510 -0.012 0.000 1.117 199 N CA 0.982 53.950 53.050 -0.137 0.000 0.845 199 N CB 1.171 39.599 38.487 -0.098 0.000 0.980 199 N HN 0.753 nan 8.380 nan 0.000 0.486 200 G N 0.853 109.655 108.800 0.004 0.000 2.317 200 G HA2 -0.286 4.862 3.960 1.981 0.000 0.227 200 G HA3 -0.286 4.863 3.960 1.981 0.000 0.227 200 G C 0.087 175.203 174.900 0.361 0.000 1.042 200 G CA 0.436 45.626 45.100 0.150 0.000 0.623 200 G HN 0.697 nan 8.290 nan 0.000 0.509 201 S N -2.168 113.734 115.700 0.336 0.000 2.645 201 S HA 0.537 6.195 4.470 1.981 0.000 0.268 201 S C 0.240 175.048 174.600 0.348 0.000 1.110 201 S CA 0.197 58.711 58.200 0.524 0.000 0.823 201 S CB 0.270 63.774 63.200 0.507 0.000 1.091 201 S HN 0.553 nan 8.310 nan 0.000 0.466 202 Y N 0.779 121.292 120.300 0.355 0.000 2.181 202 Y HA -0.061 5.673 4.550 1.972 0.000 0.288 202 Y C 2.702 178.609 175.900 0.011 0.000 1.146 202 Y CA 2.105 60.249 58.100 0.072 0.000 1.164 202 Y CB -0.121 38.233 38.460 -0.176 0.000 0.982 202 Y HN 0.921 nan 8.280 nan 0.000 0.515 203 E N 0.131 120.474 120.200 0.238 0.000 2.118 203 E HA -0.241 5.298 4.350 1.981 0.000 0.195 203 E C 2.280 179.043 176.600 0.271 0.000 0.992 203 E CA 0.838 57.311 56.400 0.121 0.000 0.804 203 E CB -0.213 29.405 29.700 -0.137 0.000 0.741 203 E HN 0.448 nan 8.360 nan 0.000 0.458 204 A N 0.625 123.682 122.820 0.395 0.000 2.139 204 A HA -0.160 5.348 4.320 1.981 0.000 0.221 204 A C 1.951 179.714 177.584 0.298 0.000 1.159 204 A CA 1.035 53.272 52.037 0.334 0.000 0.662 204 A CB -0.438 18.706 19.000 0.240 0.000 0.796 204 A HN 0.309 nan 8.150 nan 0.000 0.463 205 L N -0.769 120.640 121.223 0.310 0.000 2.529 205 L HA 0.085 5.614 4.340 1.981 0.000 0.223 205 L C 1.316 178.479 176.870 0.487 0.000 1.113 205 L CA 0.270 55.382 54.840 0.452 0.000 0.861 205 L CB -0.055 42.135 42.059 0.217 0.000 1.012 205 L HN 0.340 nan 8.230 nan 0.000 0.461 206 S N 1.423 117.297 115.700 0.289 0.000 2.503 206 S HA 0.430 6.089 4.470 1.981 0.000 0.317 206 S C 0.487 175.227 174.600 0.234 0.000 1.162 206 S CA 0.323 58.659 58.200 0.227 0.000 1.124 206 S CB -0.780 62.487 63.200 0.112 0.000 1.207 206 S HN 0.544 nan 8.310 nan 0.000 0.538 207 G N 2.718 111.715 108.800 0.328 0.000 3.322 207 G HA2 0.392 5.541 3.960 1.981 0.000 0.686 207 G HA3 0.392 5.541 3.960 1.981 0.000 0.686 207 G C -0.049 174.629 174.900 -0.370 0.000 1.015 207 G CA -0.433 44.709 45.100 0.071 0.000 0.826 207 G HN 1.494 nan 8.290 nan 0.000 0.538 208 G N -0.582 107.627 108.800 -0.985 0.000 2.494 208 G HA2 0.678 5.827 3.960 1.981 0.000 0.308 208 G HA3 0.678 5.827 3.960 1.981 0.000 0.308 208 G C -0.969 173.262 174.900 -1.115 0.000 1.263 208 G CA 0.343 44.418 45.100 -1.708 0.000 0.840 208 G HN 1.651 nan 8.290 nan 0.000 0.479 209 C N 0.696 119.415 119.300 -0.967 0.000 2.322 209 C HA 0.556 6.204 4.460 1.981 0.000 0.324 209 C C 1.882 176.770 174.990 -0.170 0.000 1.249 209 C CA 0.107 58.884 59.018 -0.401 0.000 1.453 209 C CB 0.391 27.932 27.740 -0.332 0.000 2.145 209 C HN 0.864 nan 8.230 nan 0.000 0.466 210 T N 1.258 115.758 114.554 -0.089 0.000 2.680 210 T HA -0.203 5.336 4.350 1.981 0.000 0.268 210 T C 1.972 176.361 174.700 -0.519 0.000 1.033 210 T CA 2.318 64.254 62.100 -0.274 0.000 1.152 210 T CB -0.125 68.481 68.868 -0.437 0.000 0.859 210 T HN 0.739 nan 8.240 nan 0.000 0.452 211 S N 0.407 115.927 115.700 -0.299 0.000 2.419 211 S HA -0.111 5.547 4.470 1.981 0.000 0.233 211 S C 2.069 176.674 174.600 0.009 0.000 1.016 211 S CA 1.081 59.246 58.200 -0.058 0.000 0.974 211 S CB -0.256 62.987 63.200 0.071 0.000 0.786 211 S HN 0.625 nan 8.310 nan 0.000 0.492 212 E N 0.938 121.111 120.200 -0.045 0.000 2.072 212 E HA -0.112 5.427 4.350 1.981 0.000 0.191 212 E C 2.140 178.783 176.600 0.070 0.000 0.985 212 E CA 0.956 57.357 56.400 0.003 0.000 0.801 212 E CB -0.208 29.442 29.700 -0.083 0.000 0.750 212 E HN 0.489 nan 8.360 nan 0.000 0.452 213 A N 0.622 123.494 122.820 0.085 0.000 1.877 213 A HA -0.163 5.346 4.320 1.981 0.000 0.216 213 A C 1.874 179.343 177.584 -0.192 0.000 1.186 213 A CA 1.242 53.172 52.037 -0.179 0.000 0.620 213 A CB -0.866 17.966 19.000 -0.281 0.000 0.822 213 A HN 0.314 nan 8.150 nan 0.000 0.443 214 F N 0.507 120.451 119.950 -0.009 0.000 2.063 214 F HA -0.229 5.485 4.527 1.978 0.000 0.298 214 F C 2.404 178.232 175.800 0.047 0.000 1.109 214 F CA 1.650 59.698 58.000 0.079 0.000 1.212 214 F CB -1.322 37.728 39.000 0.083 0.000 0.973 214 F HN 0.380 nan 8.300 nan 0.000 0.480 215 E N -0.295 120.036 120.200 0.218 0.000 2.085 215 E HA -0.208 5.330 4.350 1.981 0.000 0.194 215 E C 1.686 178.357 176.600 0.119 0.000 0.994 215 E CA 1.437 57.913 56.400 0.127 0.000 0.801 215 E CB -0.262 29.512 29.700 0.123 0.000 0.743 215 E HN 0.336 nan 8.360 nan 0.000 0.453 216 D N -0.353 120.061 120.400 0.023 0.000 2.310 216 D HA -0.102 5.726 4.640 1.981 0.000 0.212 216 D C 0.927 177.241 176.300 0.023 0.000 0.965 216 D CA 0.772 54.745 54.000 -0.045 0.000 0.879 216 D CB 0.011 40.740 40.800 -0.118 0.000 0.921 216 D HN 0.174 nan 8.370 nan 0.000 0.510 217 F N -0.290 119.808 119.950 0.246 0.000 2.721 217 F HA 0.145 5.865 4.527 1.989 0.000 0.301 217 F C 2.056 178.085 175.800 0.381 0.000 1.096 217 F CA 0.372 58.551 58.000 0.298 0.000 1.308 217 F CB -0.077 39.059 39.000 0.227 0.000 1.086 217 F HN -0.035 nan 8.300 nan 0.000 0.587 218 T N -5.756 109.015 114.554 0.361 0.000 3.010 218 T HA 0.337 5.875 4.350 1.981 0.000 0.253 218 T C 1.701 176.362 174.700 -0.065 0.000 0.939 218 T CA 0.535 62.800 62.100 0.275 0.000 0.910 218 T CB 0.081 69.032 68.868 0.138 0.000 1.226 218 T HN 0.202 nan 8.240 nan 0.000 0.508 219 G N 1.562 110.020 108.800 -0.571 0.000 2.225 219 G HA2 -0.003 5.145 3.960 1.981 0.000 0.267 219 G HA3 -0.003 5.145 3.960 1.981 0.000 0.267 219 G C 0.510 175.036 174.900 -0.625 0.000 1.024 219 G CA 0.249 44.483 45.100 -1.444 0.000 0.784 219 G HN 1.075 nan 8.290 nan 0.000 0.507 220 G N -1.765 106.877 108.800 -0.263 0.000 2.557 220 G HA2 0.619 5.767 3.960 1.981 0.000 0.292 220 G HA3 0.619 5.767 3.960 1.981 0.000 0.292 220 G C -0.043 174.816 174.900 -0.069 0.000 1.237 220 G CA -0.105 44.920 45.100 -0.126 0.000 0.978 220 G HN 0.859 nan 8.290 nan 0.000 0.498 221 V N 1.061 120.956 119.914 -0.032 0.000 2.364 221 V HA 0.350 5.659 4.120 1.981 0.000 0.272 221 V C 0.599 176.716 176.094 0.039 0.000 1.036 221 V CA -0.541 61.761 62.300 0.003 0.000 0.880 221 V CB 0.555 32.376 31.823 -0.003 0.000 0.991 221 V HN 0.912 nan 8.190 nan 0.000 0.460 222 T N 2.517 117.117 114.554 0.077 0.000 2.845 222 T HA 0.702 6.240 4.350 1.981 0.000 0.288 222 T C -0.423 174.348 174.700 0.118 0.000 0.980 222 T CA -0.745 61.433 62.100 0.130 0.000 1.071 222 T CB 1.528 70.509 68.868 0.187 0.000 0.941 222 T HN 0.861 nan 8.240 nan 0.000 0.487 223 E N 2.710 122.987 120.200 0.129 0.000 2.392 223 E HA 0.602 6.141 4.350 1.981 0.000 0.269 223 E C -1.206 175.472 176.600 0.129 0.000 0.924 223 E CA -1.273 55.158 56.400 0.052 0.000 0.784 223 E CB 2.018 31.662 29.700 -0.092 0.000 1.292 223 E HN 0.862 nan 8.360 nan 0.000 0.447 224 W N 0.942 122.116 121.300 -0.210 0.000 3.031 224 W HA 0.592 6.440 4.660 1.981 0.000 0.337 224 W C -2.249 174.042 176.519 -0.381 0.000 1.187 224 W CA -1.169 56.098 57.345 -0.131 0.000 1.166 224 W CB 0.443 29.893 29.460 -0.016 0.000 1.437 224 W HN 0.540 nan 8.180 nan 0.000 0.551 225 Y N 1.539 121.864 120.300 0.042 0.000 2.409 225 Y HA 0.207 5.945 4.550 1.980 0.000 0.343 225 Y C -0.066 175.811 175.900 -0.039 0.000 0.973 225 Y CA -0.584 57.414 58.100 -0.170 0.000 1.064 225 Y CB 1.663 40.125 38.460 0.004 0.000 1.207 225 Y HN 0.298 nan 8.280 nan 0.000 0.452 226 D N 3.456 123.780 120.400 -0.127 0.000 2.380 226 D HA 0.167 5.996 4.640 1.981 0.000 0.230 226 D C 0.430 176.793 176.300 0.105 0.000 1.154 226 D CA 0.078 54.141 54.000 0.105 0.000 0.859 226 D CB 0.885 41.679 40.800 -0.010 0.000 1.045 226 D HN 0.655 nan 8.370 nan 0.000 0.495 227 L N 2.639 123.934 121.223 0.119 0.000 2.362 227 L HA -0.106 5.423 4.340 1.981 0.000 0.219 227 L C 1.607 178.473 176.870 -0.006 0.000 1.134 227 L CA 0.656 55.514 54.840 0.030 0.000 0.807 227 L CB -0.099 41.911 42.059 -0.083 0.000 0.927 227 L HN 0.343 nan 8.230 nan 0.000 0.447 228 Q N 0.175 119.985 119.800 0.017 0.000 2.444 228 Q HA 0.008 5.537 4.340 1.981 0.000 0.206 228 Q C 0.396 176.404 176.000 0.013 0.000 0.948 228 Q CA 0.744 56.550 55.803 0.004 0.000 0.946 228 Q CB 0.221 28.966 28.738 0.011 0.000 1.027 228 Q HN 0.294 nan 8.270 nan 0.000 0.513 229 K N -0.778 119.636 120.400 0.022 0.000 3.054 229 K HA 0.390 5.898 4.320 1.981 0.000 0.203 229 K C -0.895 175.727 176.600 0.036 0.000 1.126 229 K CA -0.260 56.039 56.287 0.020 0.000 1.023 229 K CB 1.138 33.642 32.500 0.006 0.000 0.722 229 K HN -0.009 nan 8.250 nan 0.000 0.441 230 A N 2.959 125.809 122.820 0.049 0.000 2.520 230 A HA 0.243 5.752 4.320 1.981 0.000 0.245 230 A C -1.880 175.755 177.584 0.086 0.000 1.072 230 A CA -0.784 51.305 52.037 0.087 0.000 0.761 230 A CB -0.413 18.643 19.000 0.093 0.000 1.004 230 A HN 0.103 nan 8.150 nan 0.000 0.499 231 P HA 0.077 nan 4.420 nan 0.000 0.269 231 P C 0.855 178.201 177.300 0.077 0.000 1.215 231 P CA 0.153 63.297 63.100 0.074 0.000 0.780 231 P CB 0.795 32.542 31.700 0.079 0.000 0.898 232 S N 0.098 115.835 115.700 0.062 0.000 2.474 232 S HA -0.155 5.503 4.470 1.981 0.000 0.235 232 S C 0.995 175.632 174.600 0.062 0.000 0.997 232 S CA 1.039 59.280 58.200 0.068 0.000 0.949 232 S CB -0.769 62.459 63.200 0.047 0.000 0.766 232 S HN 0.632 nan 8.310 nan 0.000 0.517 233 D N 0.652 121.074 120.400 0.036 0.000 2.358 233 D HA 0.107 5.936 4.640 1.981 0.000 0.224 233 D C 1.395 177.677 176.300 -0.029 0.000 1.123 233 D CA -0.353 53.651 54.000 0.006 0.000 0.833 233 D CB -0.158 40.638 40.800 -0.007 0.000 0.946 233 D HN 0.351 nan 8.370 nan 0.000 0.505 234 L N 0.046 121.273 121.223 0.007 0.000 2.042 234 L HA -0.146 5.383 4.340 1.981 0.000 0.210 234 L C 2.071 178.841 176.870 -0.167 0.000 1.076 234 L CA 1.558 56.366 54.840 -0.053 0.000 0.749 234 L CB -0.926 41.213 42.059 0.133 0.000 0.893 234 L HN 0.122 nan 8.230 nan 0.000 0.432 235 Y N -0.522 119.510 120.300 -0.447 0.000 2.181 235 Y HA -0.286 5.453 4.550 1.982 0.000 0.288 235 Y C 2.545 178.206 175.900 -0.399 0.000 1.146 235 Y CA 1.788 59.442 58.100 -0.743 0.000 1.164 235 Y CB 0.049 37.899 38.460 -1.015 0.000 0.982 235 Y HN 0.307 nan 8.280 nan 0.000 0.515 236 Q N 0.292 119.976 119.800 -0.194 0.000 2.084 236 Q HA -0.185 5.344 4.340 1.981 0.000 0.202 236 Q C 2.398 178.264 176.000 -0.224 0.000 0.978 236 Q CA 1.906 57.596 55.803 -0.189 0.000 0.844 236 Q CB -0.535 28.149 28.738 -0.089 0.000 0.898 236 Q HN 0.624 nan 8.270 nan 0.000 0.426 237 I N 0.385 120.828 120.570 -0.213 0.000 2.208 237 I HA -0.292 5.066 4.170 1.981 0.000 0.245 237 I C 2.286 178.254 176.117 -0.249 0.000 1.097 237 I CA 1.111 62.286 61.300 -0.208 0.000 1.363 237 I CB -0.328 37.526 38.000 -0.243 0.000 1.051 237 I HN 0.119 nan 8.210 nan 0.000 0.413 238 I N 0.327 120.695 120.570 -0.337 0.000 2.202 238 I HA -0.288 5.071 4.170 1.981 0.000 0.242 238 I C 2.492 178.384 176.117 -0.376 0.000 1.091 238 I CA 1.378 62.466 61.300 -0.353 0.000 1.368 238 I CB -0.297 37.437 38.000 -0.443 0.000 1.058 238 I HN 0.188 nan 8.210 nan 0.000 0.410 239 L N 0.696 121.626 121.223 -0.489 0.000 2.043 239 L HA -0.288 5.240 4.340 1.981 0.000 0.212 239 L C 2.664 179.391 176.870 -0.239 0.000 1.075 239 L CA 1.689 56.293 54.840 -0.393 0.000 0.752 239 L CB -0.603 41.217 42.059 -0.398 0.000 0.891 239 L HN 0.272 nan 8.230 nan 0.000 0.432 240 K N 0.057 120.336 120.400 -0.202 0.000 2.076 240 K HA -0.117 5.392 4.320 1.981 0.000 0.204 240 K C 2.177 178.702 176.600 -0.125 0.000 1.051 240 K CA 1.043 57.248 56.287 -0.137 0.000 0.949 240 K CB -0.025 32.409 32.500 -0.111 0.000 0.726 240 K HN 0.233 nan 8.250 nan 0.000 0.443 241 A N 1.696 124.434 122.820 -0.138 0.000 1.883 241 A HA -0.157 5.352 4.320 1.981 0.000 0.217 241 A C 2.138 179.642 177.584 -0.133 0.000 1.186 241 A CA 1.405 53.369 52.037 -0.123 0.000 0.624 241 A CB -0.704 18.225 19.000 -0.119 0.000 0.822 241 A HN 0.330 nan 8.150 nan 0.000 0.444 242 L N -0.955 120.173 121.223 -0.158 0.000 2.093 242 L HA -0.194 5.334 4.340 1.981 0.000 0.208 242 L C 2.660 179.458 176.870 -0.119 0.000 1.085 242 L CA 1.737 56.487 54.840 -0.150 0.000 0.755 242 L CB -0.421 41.533 42.059 -0.174 0.000 0.904 242 L HN 0.605 nan 8.230 nan 0.000 0.435 243 E N 1.213 121.345 120.200 -0.114 0.000 2.077 243 E HA -0.236 5.303 4.350 1.981 0.000 0.193 243 E C 2.134 178.690 176.600 -0.075 0.000 0.989 243 E CA 1.284 57.632 56.400 -0.087 0.000 0.800 243 E CB -0.050 29.600 29.700 -0.084 0.000 0.746 243 E HN 0.419 nan 8.360 nan 0.000 0.452 244 R N -0.682 119.771 120.500 -0.078 0.000 2.323 244 R HA 0.162 5.691 4.340 1.981 0.000 0.198 244 R C 1.117 177.374 176.300 -0.071 0.000 0.988 244 R CA 0.722 56.782 56.100 -0.067 0.000 1.041 244 R CB -0.214 30.049 30.300 -0.061 0.000 0.926 244 R HN 0.227 nan 8.270 nan 0.000 0.476 245 G N 1.022 109.771 108.800 -0.085 0.000 2.137 245 G HA2 -0.289 4.860 3.960 1.981 0.000 0.237 245 G HA3 -0.289 4.860 3.960 1.981 0.000 0.237 245 G C -0.087 174.746 174.900 -0.110 0.000 1.002 245 G CA 0.265 45.311 45.100 -0.091 0.000 0.702 245 G HN 0.386 nan 8.290 nan 0.000 0.515 246 S N -0.363 115.262 115.700 -0.124 0.000 2.576 246 S HA 0.509 6.167 4.470 1.981 0.000 0.272 246 S C 0.797 175.253 174.600 -0.240 0.000 1.352 246 S CA -0.042 58.060 58.200 -0.163 0.000 1.021 246 S CB 0.826 63.942 63.200 -0.139 0.000 0.887 246 S HN 0.495 nan 8.310 nan 0.000 0.542 247 L N 2.129 123.109 121.223 -0.406 0.000 2.309 247 L HA 0.578 6.107 4.340 1.981 0.000 0.282 247 L C -1.014 175.401 176.870 -0.758 0.000 1.036 247 L CA -0.707 53.740 54.840 -0.655 0.000 0.806 247 L CB 0.513 41.921 42.059 -1.084 0.000 1.220 247 L HN 0.350 nan 8.230 nan 0.000 0.429 248 L N 2.203 123.223 121.223 -0.339 0.000 2.408 248 L HA 0.911 6.440 4.340 1.981 0.000 0.268 248 L C 0.178 177.220 176.870 0.287 0.000 0.986 248 L CA -0.038 54.794 54.840 -0.013 0.000 0.820 248 L CB 2.136 44.161 42.059 -0.057 0.000 1.303 248 L HN 0.675 nan 8.230 nan 0.000 0.411 249 G N 0.081 109.136 108.800 0.424 0.000 2.695 249 G HA2 0.740 5.889 3.960 1.981 0.000 0.290 249 G HA3 0.740 5.889 3.960 1.981 0.000 0.290 249 G C -1.474 173.557 174.900 0.219 0.000 1.410 249 G CA -0.441 44.831 45.100 0.287 0.000 0.844 249 G HN 0.916 nan 8.290 nan 0.000 0.478 250 C N -0.804 118.598 119.300 0.171 0.000 3.241 250 C HA 0.997 6.646 4.460 1.981 0.000 0.312 250 C C -0.163 175.026 174.990 0.332 0.000 1.350 250 C CA -0.528 58.602 59.018 0.187 0.000 1.415 250 C CB 1.113 28.867 27.740 0.023 0.000 1.770 250 C HN 1.666 nan 8.230 nan 0.000 0.466 251 S N 0.074 116.046 115.700 0.453 0.000 2.565 251 S HA 0.766 6.425 4.470 1.981 0.000 0.269 251 S C -1.411 173.392 174.600 0.338 0.000 1.153 251 S CA -0.682 57.795 58.200 0.462 0.000 0.835 251 S CB 0.858 64.191 63.200 0.222 0.000 1.122 251 S HN 0.887 nan 8.310 nan 0.000 0.462 252 I N 2.298 122.918 120.570 0.084 0.000 2.330 252 I HA 0.336 5.695 4.170 1.981 0.000 0.286 252 I C -0.043 176.053 176.117 -0.036 0.000 1.025 252 I CA -0.547 60.687 61.300 -0.110 0.000 1.197 252 I CB 1.057 38.868 38.000 -0.315 0.000 1.358 252 I HN 0.705 nan 8.210 nan 0.000 0.467 253 N N 5.722 124.408 118.700 -0.024 0.000 2.447 253 N HA 0.052 5.981 4.740 1.981 0.000 0.263 253 N C -0.412 175.076 175.510 -0.036 0.000 1.226 253 N CA -0.164 52.871 53.050 -0.026 0.000 0.906 253 N CB 0.714 39.185 38.487 -0.028 0.000 1.060 253 N HN 0.528 nan 8.380 nan 0.000 0.468 254 I N 3.520 124.073 120.570 -0.029 0.000 2.406 254 I HA 0.085 5.444 4.170 1.981 0.000 0.293 254 I C 0.847 176.947 176.117 -0.028 0.000 1.101 254 I CA 0.606 61.887 61.300 -0.031 0.000 1.334 254 I CB -0.054 37.932 38.000 -0.024 0.000 1.421 254 I HN 0.558 nan 8.210 nan 0.000 0.513 255 S N 3.864 119.547 115.700 -0.029 0.000 2.377 255 S HA -0.078 5.581 4.470 1.981 0.000 0.223 255 S C 1.189 175.779 174.600 -0.017 0.000 1.030 255 S CA 1.225 59.412 58.200 -0.021 0.000 0.970 255 S CB -0.107 63.082 63.200 -0.019 0.000 0.830 255 S HN 0.830 nan 8.310 nan 0.000 0.473 256 D N -0.530 119.859 120.400 -0.018 0.000 2.201 256 D HA 0.219 6.047 4.640 1.981 0.000 0.209 256 D C 1.291 177.584 176.300 -0.012 0.000 0.961 256 D CA 0.628 54.620 54.000 -0.013 0.000 0.861 256 D CB 0.426 41.219 40.800 -0.012 0.000 0.997 256 D HN 0.171 nan 8.370 nan 0.000 0.486 257 I N -1.815 118.746 120.570 -0.015 0.000 5.385 257 I HA -0.086 5.273 4.170 1.981 0.000 0.311 257 I C -0.825 175.285 176.117 -0.012 0.000 0.728 257 I CA 0.582 61.875 61.300 -0.012 0.000 1.710 257 I CB 0.133 38.129 38.000 -0.007 0.000 2.898 257 I HN 0.171 nan 8.210 nan 0.000 0.951 258 R N -0.095 120.396 120.500 -0.015 0.000 2.531 258 R HA 0.148 5.677 4.340 1.981 0.000 0.093 258 R C -1.086 175.197 176.300 -0.028 0.000 0.512 258 R CA -0.168 55.919 56.100 -0.021 0.000 0.739 258 R CB -0.983 29.310 30.300 -0.011 0.000 0.992 258 R HN -0.003 nan 8.270 nan 0.000 0.573 259 D N 1.416 121.802 120.400 -0.024 0.000 3.038 259 D HA 0.227 6.056 4.640 1.981 0.000 0.243 259 D C -0.028 176.257 176.300 -0.025 0.000 1.245 259 D CA 0.203 54.192 54.000 -0.018 0.000 0.871 259 D CB 0.564 41.360 40.800 -0.007 0.000 1.089 259 D HN 0.240 nan 8.370 nan 0.000 0.464 260 L N 0.261 121.450 121.223 -0.057 0.000 3.584 260 L HA 0.092 5.620 4.340 1.981 0.000 0.354 260 L C -1.013 175.752 176.870 -0.175 0.000 1.345 260 L CA -0.097 54.684 54.840 -0.099 0.000 0.970 260 L CB 0.020 42.009 42.059 -0.117 0.000 1.374 260 L HN -0.139 nan 8.230 nan 0.000 0.612 261 E N -1.519 118.618 120.200 -0.105 0.000 8.643 261 E HA -0.166 5.372 4.350 1.981 0.000 0.478 261 E C 0.528 177.076 176.600 -0.086 0.000 1.175 261 E CA 0.705 57.049 56.400 -0.093 0.000 2.097 261 E CB -0.868 28.758 29.700 -0.123 0.000 1.001 261 E HN 0.106 nan 8.360 nan 0.000 0.262 262 A N 1.165 123.959 122.820 -0.043 0.000 1.968 262 A HA 0.090 5.599 4.320 1.981 0.000 0.217 262 A C 1.269 178.831 177.584 -0.036 0.000 1.169 262 A CA 1.018 53.041 52.037 -0.022 0.000 0.638 262 A CB 0.017 19.032 19.000 0.024 0.000 0.812 262 A HN 0.364 nan 8.150 nan 0.000 0.446 263 I N 1.838 122.383 120.570 -0.042 0.000 2.321 263 I HA 0.174 5.533 4.170 1.981 0.000 0.291 263 I C 0.870 176.905 176.117 -0.137 0.000 0.998 263 I CA -0.430 60.844 61.300 -0.044 0.000 1.227 263 I CB 1.359 39.372 38.000 0.021 0.000 1.368 263 I HN 0.293 nan 8.210 nan 0.000 0.466 264 T N 2.000 116.468 114.554 -0.143 0.000 2.701 264 T HA 0.123 5.662 4.350 1.981 0.000 0.303 264 T C 1.035 175.616 174.700 -0.199 0.000 1.030 264 T CA 0.024 61.974 62.100 -0.249 0.000 1.010 264 T CB 0.574 69.364 68.868 -0.130 0.000 1.007 264 T HN 0.313 nan 8.240 nan 0.000 0.532 265 F N 0.419 120.369 119.950 -0.000 0.000 2.269 265 F HA 0.143 5.859 4.527 1.982 0.000 0.301 265 F C 2.284 178.054 175.800 -0.050 0.000 1.082 265 F CA 0.893 58.881 58.000 -0.021 0.000 1.360 265 F CB -0.408 38.578 39.000 -0.023 0.000 1.041 265 F HN 0.411 nan 8.300 nan 0.000 0.512 266 K N 0.238 120.701 120.400 0.105 0.000 2.493 266 K HA 0.088 5.597 4.320 1.981 0.000 0.207 266 K C -0.011 176.567 176.600 -0.037 0.000 1.033 266 K CA -0.067 56.184 56.287 -0.060 0.000 1.161 266 K CB -0.522 31.860 32.500 -0.196 0.000 0.873 266 K HN 0.097 nan 8.250 nan 0.000 0.491 267 N N 0.668 119.380 118.700 0.020 0.000 2.818 267 N HA -0.157 5.771 4.740 1.981 0.000 0.250 267 N C -0.942 174.621 175.510 0.087 0.000 1.108 267 N CA 0.384 53.456 53.050 0.036 0.000 0.745 267 N CB -1.507 36.981 38.487 0.003 0.000 1.104 267 N HN 0.236 nan 8.380 nan 0.000 0.557 268 L N -0.355 120.931 121.223 0.104 0.000 2.399 268 L HA 0.571 6.099 4.340 1.981 0.000 0.265 268 L C 0.510 177.422 176.870 0.071 0.000 1.089 268 L CA -1.047 53.869 54.840 0.127 0.000 0.802 268 L CB 1.336 43.399 42.059 0.007 0.000 1.180 268 L HN -0.176 nan 8.230 nan 0.000 0.454 269 V N 2.112 122.112 119.914 0.144 0.000 2.370 269 V HA 0.390 5.698 4.120 1.981 0.000 0.283 269 V C 0.251 176.387 176.094 0.070 0.000 1.023 269 V CA -0.778 61.504 62.300 -0.030 0.000 0.857 269 V CB 1.042 32.564 31.823 -0.502 0.000 0.985 269 V HN 0.669 nan 8.190 nan 0.000 0.443 270 R N 2.707 123.208 120.500 0.002 0.000 2.615 270 R HA 0.454 5.983 4.340 1.981 0.000 0.270 270 R C 1.313 177.651 176.300 0.063 0.000 1.081 270 R CA 0.334 56.435 56.100 0.001 0.000 1.154 270 R CB 0.479 30.752 30.300 -0.045 0.000 1.063 270 R HN 1.100 nan 8.270 nan 0.000 0.519 271 G N 1.283 110.121 108.800 0.064 0.000 2.296 271 G HA2 -0.304 4.845 3.960 1.981 0.000 0.282 271 G HA3 -0.304 4.845 3.960 1.981 0.000 0.282 271 G C -0.392 174.594 174.900 0.144 0.000 1.014 271 G CA 1.010 46.157 45.100 0.078 0.000 0.812 271 G HN 0.759 nan 8.290 nan 0.000 0.508 272 H N -0.208 118.888 119.070 0.044 0.000 2.589 272 H HA 0.699 6.443 4.556 1.981 0.000 0.351 272 H C 0.169 175.524 175.328 0.045 0.000 1.074 272 H CA 0.139 56.175 56.048 -0.020 0.000 1.203 272 H CB 1.312 30.966 29.762 -0.179 0.000 1.558 272 H HN 0.516 nan 8.280 nan 0.000 0.522 273 A N 4.503 127.086 122.820 -0.394 0.000 2.363 273 A HA 0.432 5.941 4.320 1.981 0.000 0.270 273 A C -1.292 176.065 177.584 -0.377 0.000 1.121 273 A CA -0.141 51.771 52.037 -0.208 0.000 0.800 273 A CB -0.178 18.727 19.000 -0.158 0.000 1.052 273 A HN 0.646 nan 8.150 nan 0.000 0.493 274 Y N 0.631 120.868 120.300 -0.105 0.000 2.468 274 Y HA 0.435 6.174 4.550 1.983 0.000 0.342 274 Y C 0.660 176.507 175.900 -0.087 0.000 1.021 274 Y CA -0.439 57.606 58.100 -0.092 0.000 1.079 274 Y CB 2.168 40.625 38.460 -0.005 0.000 1.226 274 Y HN 0.623 nan 8.280 nan 0.000 0.460 275 S N 1.494 117.219 115.700 0.042 0.000 2.513 275 S HA 0.376 6.035 4.470 1.981 0.000 0.276 275 S C -0.503 174.057 174.600 -0.066 0.000 1.254 275 S CA -0.813 57.400 58.200 0.021 0.000 1.053 275 S CB 0.781 63.974 63.200 -0.013 0.000 0.958 275 S HN 0.354 nan 8.310 nan 0.000 0.491 276 V N 3.728 123.597 119.914 -0.074 0.000 2.432 276 V HA 0.249 5.557 4.120 1.981 0.000 0.271 276 V C 1.387 177.358 176.094 -0.205 0.000 1.046 276 V CA 0.083 62.259 62.300 -0.206 0.000 0.945 276 V CB 0.647 32.340 31.823 -0.216 0.000 0.992 276 V HN 1.161 nan 8.190 nan 0.000 0.471 277 T N -0.636 113.750 114.554 -0.280 0.000 2.975 277 T HA 0.263 5.801 4.350 1.981 0.000 0.257 277 T C 0.164 174.707 174.700 -0.262 0.000 1.003 277 T CA -0.012 61.939 62.100 -0.249 0.000 0.932 277 T CB 0.526 69.246 68.868 -0.246 0.000 1.087 277 T HN 0.544 nan 8.240 nan 0.000 0.512 278 D N -0.143 120.059 120.400 -0.331 0.000 2.653 278 D HA 0.665 6.494 4.640 1.981 0.000 0.258 278 D C -1.933 174.261 176.300 -0.176 0.000 1.252 278 D CA -0.374 53.489 54.000 -0.229 0.000 0.777 278 D CB 2.148 42.828 40.800 -0.200 0.000 1.339 278 D HN 0.350 nan 8.370 nan 0.000 0.422 279 A N 1.860 124.657 122.820 -0.038 0.000 2.442 279 A HA 0.687 6.195 4.320 1.981 0.000 0.284 279 A C -1.093 176.564 177.584 0.123 0.000 1.058 279 A CA -0.699 51.345 52.037 0.011 0.000 0.738 279 A CB 1.300 20.073 19.000 -0.379 0.000 1.242 279 A HN 0.225 nan 8.150 nan 0.000 0.421 280 K N 1.600 122.166 120.400 0.276 0.000 2.502 280 K HA 0.508 6.016 4.320 1.981 0.000 0.257 280 K C -1.160 175.440 176.600 -0.001 0.000 0.938 280 K CA -0.526 55.821 56.287 0.100 0.000 0.819 280 K CB 2.285 34.797 32.500 0.020 0.000 1.333 280 K HN 0.817 nan 8.250 nan 0.000 0.434 281 Q N 0.919 120.699 119.800 -0.034 0.000 2.271 281 Q HA 0.453 5.981 4.340 1.981 0.000 0.258 281 Q C -0.124 175.778 176.000 -0.164 0.000 0.936 281 Q CA -0.776 54.959 55.803 -0.113 0.000 0.909 281 Q CB 1.822 30.529 28.738 -0.053 0.000 1.253 281 Q HN 0.447 nan 8.270 nan 0.000 0.440 282 V N -1.011 118.753 119.914 -0.250 0.000 2.881 282 V HA 0.703 6.011 4.120 1.981 0.000 0.316 282 V C -0.307 175.755 176.094 -0.055 0.000 1.070 282 V CA -0.839 61.354 62.300 -0.178 0.000 0.976 282 V CB 2.096 33.734 31.823 -0.308 0.000 1.038 282 V HN 0.709 nan 8.190 nan 0.000 0.446 283 T N 3.334 117.912 114.554 0.040 0.000 2.781 283 T HA 0.395 5.934 4.350 1.981 0.000 0.305 283 T C -0.922 173.882 174.700 0.173 0.000 1.001 283 T CA 0.240 62.392 62.100 0.085 0.000 0.950 283 T CB -0.163 68.743 68.868 0.064 0.000 0.955 283 T HN 0.761 nan 8.240 nan 0.000 0.471 284 Y N 2.933 123.276 120.300 0.072 0.000 2.356 284 Y HA 0.317 6.055 4.550 1.981 0.000 0.334 284 Y C 0.707 176.653 175.900 0.077 0.000 0.958 284 Y CA -0.705 57.476 58.100 0.133 0.000 1.196 284 Y CB 0.642 39.252 38.460 0.251 0.000 1.137 284 Y HN 0.732 nan 8.280 nan 0.000 0.485 285 Q N 4.759 124.358 119.800 -0.336 0.000 2.439 285 Q HA -0.250 5.279 4.340 1.981 0.000 0.325 285 Q C 1.062 177.007 176.000 -0.091 0.000 1.372 285 Q CA 1.219 56.865 55.803 -0.263 0.000 0.909 285 Q CB -1.291 27.209 28.738 -0.397 0.000 1.167 285 Q HN 1.300 nan 8.270 nan 0.000 0.418 286 G N -0.723 108.057 108.800 -0.032 0.000 2.175 286 G HA2 -0.366 4.782 3.960 1.981 0.000 0.265 286 G HA3 -0.366 4.782 3.960 1.981 0.000 0.265 286 G C -0.143 174.771 174.900 0.023 0.000 0.979 286 G CA 0.700 45.800 45.100 -0.000 0.000 0.663 286 G HN 0.424 nan 8.290 nan 0.000 0.533 287 Q N -0.232 119.600 119.800 0.052 0.000 2.333 287 Q HA 0.621 6.150 4.340 1.981 0.000 0.267 287 Q C 0.353 176.403 176.000 0.084 0.000 1.012 287 Q CA -0.925 54.921 55.803 0.072 0.000 0.824 287 Q CB 0.812 29.611 28.738 0.102 0.000 1.290 287 Q HN 0.361 nan 8.270 nan 0.000 0.449 288 R N 2.332 122.853 120.500 0.035 0.000 2.537 288 R HA 0.353 5.882 4.340 1.981 0.000 0.280 288 R C -1.196 175.085 176.300 -0.031 0.000 1.058 288 R CA 0.084 56.180 56.100 -0.007 0.000 1.057 288 R CB 0.340 30.620 30.300 -0.033 0.000 0.973 288 R HN 0.496 nan 8.270 nan 0.000 0.438 289 V N 5.009 124.862 119.914 -0.102 0.000 2.525 289 V HA 0.176 5.485 4.120 1.981 0.000 0.299 289 V C -0.466 175.424 176.094 -0.339 0.000 1.034 289 V CA -0.890 61.294 62.300 -0.193 0.000 0.863 289 V CB 1.832 33.542 31.823 -0.189 0.000 0.999 289 V HN 0.874 nan 8.190 nan 0.000 0.423 290 N N 5.347 123.815 118.700 -0.386 0.000 2.452 290 N HA 0.452 6.381 4.740 1.981 0.000 0.266 290 N C -0.881 174.399 175.510 -0.384 0.000 1.175 290 N CA -0.225 52.468 53.050 -0.595 0.000 0.945 290 N CB 0.757 38.482 38.487 -1.270 0.000 1.063 290 N HN 0.497 nan 8.380 nan 0.000 0.472 291 L N 2.661 123.761 121.223 -0.204 0.000 2.322 291 L HA 0.659 6.187 4.340 1.981 0.000 0.269 291 L C -0.333 176.728 176.870 0.318 0.000 1.012 291 L CA -1.012 53.797 54.840 -0.052 0.000 0.815 291 L CB 1.804 43.686 42.059 -0.296 0.000 1.295 291 L HN 0.490 nan 8.230 nan 0.000 0.438 292 I N 1.168 121.920 120.570 0.303 0.000 2.686 292 I HA 0.453 5.812 4.170 1.981 0.000 0.295 292 I C -0.941 175.095 176.117 -0.134 0.000 1.114 292 I CA -0.496 60.834 61.300 0.050 0.000 1.038 292 I CB 2.305 40.154 38.000 -0.251 0.000 1.238 292 I HN 0.615 nan 8.210 nan 0.000 0.420 293 R N 6.552 126.711 120.500 -0.567 0.000 2.514 293 R HA 0.745 6.274 4.340 1.981 0.000 0.301 293 R C -1.538 174.334 176.300 -0.713 0.000 0.962 293 R CA -0.575 54.923 56.100 -1.004 0.000 0.882 293 R CB 1.555 30.823 30.300 -1.720 0.000 1.143 293 R HN 0.684 nan 8.270 nan 0.000 0.452 294 M N 1.816 120.949 119.600 -0.779 0.000 2.631 294 M HA 0.496 6.165 4.480 1.981 0.000 0.288 294 M C -1.052 174.865 176.300 -0.638 0.000 1.260 294 M CA -0.537 54.375 55.300 -0.646 0.000 0.842 294 M CB 2.379 34.548 32.600 -0.718 0.000 1.743 294 M HN 0.446 nan 8.290 nan 0.000 0.461 295 R N 1.248 121.582 120.500 -0.277 0.000 2.514 295 R HA 0.408 5.937 4.340 1.981 0.000 0.296 295 R C -1.256 175.062 176.300 0.030 0.000 1.012 295 R CA -0.632 55.391 56.100 -0.129 0.000 0.897 295 R CB 1.007 31.233 30.300 -0.123 0.000 1.184 295 R HN 0.761 nan 8.270 nan 0.000 0.440 296 N N 5.776 124.543 118.700 0.111 0.000 2.438 296 N HA 0.037 5.966 4.740 1.981 0.000 0.267 296 N C -1.692 173.759 175.510 -0.097 0.000 1.222 296 N CA -1.623 51.323 53.050 -0.172 0.000 0.930 296 N CB 1.249 39.735 38.487 -0.002 0.000 1.083 296 N HN 0.444 nan 8.380 nan 0.000 0.476 297 P HA -0.069 nan 4.420 nan 0.000 0.231 297 P C 0.889 178.264 177.300 0.125 0.000 1.158 297 P CA 0.646 63.704 63.100 -0.070 0.000 0.763 297 P CB 0.002 31.610 31.700 -0.154 0.000 0.805 298 W N 0.849 122.155 121.300 0.010 0.000 2.392 298 W HA 0.094 5.940 4.660 1.978 0.000 0.279 298 W C 1.901 178.404 176.519 -0.027 0.000 1.225 298 W CA 1.478 58.820 57.345 -0.006 0.000 1.233 298 W CB -1.764 27.702 29.460 0.010 0.000 1.122 298 W HN 0.228 nan 8.180 nan 0.000 0.561 299 G N 0.744 109.665 108.800 0.201 0.000 2.148 299 G HA2 -0.275 4.873 3.960 1.981 0.000 0.254 299 G HA3 -0.275 4.873 3.960 1.981 0.000 0.254 299 G C 0.166 175.165 174.900 0.164 0.000 0.981 299 G CA 0.615 45.786 45.100 0.119 0.000 0.670 299 G HN 0.422 nan 8.290 nan 0.000 0.528 300 E N -2.486 117.868 120.200 0.255 0.000 2.439 300 E HA 0.602 6.141 4.350 1.981 0.000 0.279 300 E C -0.317 176.493 176.600 0.350 0.000 1.077 300 E CA -0.826 55.728 56.400 0.257 0.000 0.849 300 E CB 1.471 31.289 29.700 0.197 0.000 1.408 300 E HN 1.309 nan 8.360 nan 0.000 0.457 301 V N -0.170 119.923 119.914 0.298 0.000 3.592 301 V HA -0.163 5.145 4.120 1.981 0.000 0.448 301 V C -1.050 175.203 176.094 0.266 0.000 0.679 301 V CA 1.205 63.676 62.300 0.285 0.000 1.920 301 V CB -1.487 30.590 31.823 0.423 0.000 2.362 301 V HN 0.733 nan 8.190 nan 0.000 0.492 302 E N 3.807 124.116 120.200 0.182 0.000 2.227 302 E HA 0.301 5.839 4.350 1.981 0.000 0.268 302 E C 0.180 176.665 176.600 -0.192 0.000 0.907 302 E CA -0.868 55.566 56.400 0.055 0.000 0.786 302 E CB 1.819 31.638 29.700 0.199 0.000 1.191 302 E HN 0.690 nan 8.360 nan 0.000 0.411 303 W N 3.612 124.325 121.300 -0.978 0.000 2.626 303 W HA -0.172 5.676 4.660 1.980 0.000 0.331 303 W C -0.374 175.961 176.519 -0.307 0.000 1.076 303 W CA 0.963 57.886 57.345 -0.704 0.000 1.239 303 W CB 0.429 29.213 29.460 -1.127 0.000 1.129 303 W HN 0.607 nan 8.180 nan 0.000 0.557 304 K N 4.335 124.339 120.400 -0.660 0.000 2.438 304 K HA 0.183 5.692 4.320 1.981 0.000 0.205 304 K C 0.974 177.038 176.600 -0.894 0.000 1.033 304 K CA -0.070 55.855 56.287 -0.603 0.000 1.089 304 K CB 0.776 33.083 32.500 -0.320 0.000 0.857 304 K HN 0.497 nan 8.250 nan 0.000 0.522 305 G N 1.935 109.610 108.800 -1.876 0.000 2.510 305 G HA2 0.215 5.364 3.960 1.981 0.000 0.280 305 G HA3 0.215 5.364 3.960 1.981 0.000 0.280 305 G C -2.640 171.950 174.900 -0.516 0.000 1.386 305 G CA -1.223 43.073 45.100 -1.340 0.000 1.047 305 G HN -0.146 nan 8.290 nan 0.000 0.527 306 P HA 0.019 nan 4.420 nan 0.000 0.262 306 P C -0.730 176.772 177.300 0.337 0.000 1.182 306 P CA 0.706 63.795 63.100 -0.018 0.000 0.761 306 P CB 0.082 31.791 31.700 0.015 0.000 0.795 307 W N 0.157 121.536 121.300 0.131 0.000 1.432 307 W HA -0.252 5.596 4.660 1.981 0.000 0.247 307 W C 0.668 177.588 176.519 0.668 0.000 1.009 307 W CA 0.738 58.178 57.345 0.158 0.000 0.410 307 W CB -2.373 27.143 29.460 0.094 0.000 2.021 307 W HN 0.379 nan 8.180 nan 0.000 1.167 308 S N 1.035 117.138 115.700 0.671 0.000 2.569 308 S HA 0.090 5.749 4.470 1.981 0.000 0.274 308 S C 1.020 175.946 174.600 0.543 0.000 1.353 308 S CA 0.480 59.010 58.200 0.550 0.000 1.023 308 S CB 0.995 64.240 63.200 0.075 0.000 0.876 308 S HN 0.107 nan 8.310 nan 0.000 0.540 309 D N 1.313 121.964 120.400 0.417 0.000 2.172 309 D HA -0.139 5.690 4.640 1.981 0.000 0.196 309 D C 1.067 177.479 176.300 0.187 0.000 0.999 309 D CA 1.804 55.972 54.000 0.280 0.000 0.856 309 D CB -0.570 40.344 40.800 0.191 0.000 0.934 309 D HN 0.789 nan 8.370 nan 0.000 0.453 310 N N -0.430 118.353 118.700 0.139 0.000 2.235 310 N HA 0.044 5.973 4.740 1.981 0.000 0.209 310 N C -0.253 175.258 175.510 0.001 0.000 1.122 310 N CA -0.265 52.818 53.050 0.054 0.000 0.845 310 N CB 0.594 39.074 38.487 -0.013 0.000 1.004 310 N HN 0.021 nan 8.380 nan 0.000 0.499 311 S N -0.711 115.053 115.700 0.106 0.000 2.603 311 S HA 0.106 5.765 4.470 1.981 0.000 0.268 311 S C 0.766 175.373 174.600 0.012 0.000 1.317 311 S CA -0.580 57.592 58.200 -0.047 0.000 1.012 311 S CB 0.528 63.695 63.200 -0.054 0.000 0.926 311 S HN 0.211 nan 8.310 nan 0.000 0.539 312 Y N 0.293 120.565 120.300 -0.047 0.000 2.439 312 Y HA -0.047 5.692 4.550 1.982 0.000 0.292 312 Y C 2.392 178.237 175.900 -0.091 0.000 1.130 312 Y CA 0.647 58.727 58.100 -0.034 0.000 1.254 312 Y CB -0.167 38.263 38.460 -0.048 0.000 1.000 312 Y HN 0.675 nan 8.280 nan 0.000 0.554 313 E N -0.376 119.699 120.200 -0.209 0.000 2.187 313 E HA -0.252 5.286 4.350 1.981 0.000 0.199 313 E C 1.374 177.725 176.600 -0.416 0.000 1.004 313 E CA 1.779 57.792 56.400 -0.645 0.000 0.813 313 E CB -0.415 28.071 29.700 -2.023 0.000 0.736 313 E HN 0.541 nan 8.360 nan 0.000 0.468 314 W N 0.648 121.879 121.300 -0.114 0.000 2.519 314 W HA -0.038 5.811 4.660 1.982 0.000 0.266 314 W C 1.703 178.290 176.519 0.113 0.000 1.253 314 W CA 0.156 57.563 57.345 0.104 0.000 1.274 314 W CB -0.156 29.384 29.460 0.133 0.000 1.114 314 W HN 0.037 nan 8.180 nan 0.000 0.596 315 N N 0.654 119.525 118.700 0.286 0.000 2.348 315 N HA -0.131 5.798 4.740 1.981 0.000 0.185 315 N C 1.174 176.751 175.510 0.111 0.000 1.019 315 N CA 1.170 54.327 53.050 0.177 0.000 0.880 315 N CB -0.249 38.309 38.487 0.117 0.000 0.965 315 N HN 0.024 nan 8.380 nan 0.000 0.437 316 K N -0.033 120.428 120.400 0.101 0.000 2.373 316 K HA 0.167 5.676 4.320 1.981 0.000 0.202 316 K C -0.127 176.497 176.600 0.041 0.000 1.025 316 K CA -0.209 56.056 56.287 -0.037 0.000 1.115 316 K CB 0.441 32.750 32.500 -0.319 0.000 0.858 316 K HN 0.078 nan 8.250 nan 0.000 0.525 317 V N -0.910 119.135 119.914 0.218 0.000 2.834 317 V HA 0.444 5.753 4.120 1.981 0.000 0.313 317 V C -0.118 176.088 176.094 0.187 0.000 1.060 317 V CA -1.283 61.167 62.300 0.249 0.000 0.989 317 V CB 1.526 33.577 31.823 0.380 0.000 1.041 317 V HN 0.283 nan 8.190 nan 0.000 0.459 318 D N 3.249 123.740 120.400 0.153 0.000 2.443 318 D HA 0.108 5.936 4.640 1.981 0.000 0.239 318 D C -1.668 174.730 176.300 0.162 0.000 1.136 318 D CA -1.041 53.040 54.000 0.135 0.000 0.879 318 D CB 1.425 42.297 40.800 0.119 0.000 1.195 318 D HN 0.428 nan 8.370 nan 0.000 0.443 319 P HA -0.242 nan 4.420 nan 0.000 0.216 319 P C 1.498 178.895 177.300 0.162 0.000 1.150 319 P CA 1.318 64.504 63.100 0.144 0.000 0.843 319 P CB -0.205 31.568 31.700 0.121 0.000 0.787 320 Y N 1.221 121.557 120.300 0.061 0.000 2.224 320 Y HA -0.170 5.569 4.550 1.981 0.000 0.289 320 Y C 2.501 178.437 175.900 0.059 0.000 1.146 320 Y CA 1.630 59.760 58.100 0.050 0.000 1.182 320 Y CB -0.297 38.186 38.460 0.038 0.000 0.983 320 Y HN -0.044 nan 8.280 nan 0.000 0.524 321 E N -0.205 120.004 120.200 0.015 0.000 2.072 321 E HA -0.239 5.299 4.350 1.981 0.000 0.191 321 E C 2.276 178.873 176.600 -0.004 0.000 0.985 321 E CA 0.921 57.298 56.400 -0.038 0.000 0.801 321 E CB -0.164 29.582 29.700 0.078 0.000 0.750 321 E HN 0.361 nan 8.360 nan 0.000 0.452 322 R N 1.159 121.720 120.500 0.102 0.000 2.096 322 R HA -0.176 5.353 4.340 1.981 0.000 0.235 322 R C 2.159 178.384 176.300 -0.124 0.000 1.127 322 R CA 1.764 57.922 56.100 0.097 0.000 0.968 322 R CB -0.013 30.407 30.300 0.201 0.000 0.861 322 R HN 0.305 nan 8.270 nan 0.000 0.440 323 E N -0.646 119.490 120.200 -0.107 0.000 2.170 323 E HA -0.146 5.392 4.350 1.981 0.000 0.191 323 E C 1.670 178.167 176.600 -0.173 0.000 0.981 323 E CA 0.320 56.647 56.400 -0.122 0.000 0.830 323 E CB -0.074 29.596 29.700 -0.050 0.000 0.775 323 E HN 0.254 nan 8.360 nan 0.000 0.470 324 Q N 0.502 120.135 119.800 -0.278 0.000 2.167 324 Q HA 0.032 5.561 4.340 1.981 0.000 0.202 324 Q C 2.219 178.154 176.000 -0.109 0.000 0.970 324 Q CA 0.993 56.646 55.803 -0.251 0.000 0.855 324 Q CB 0.207 28.703 28.738 -0.403 0.000 0.911 324 Q HN 0.443 nan 8.270 nan 0.000 0.438 325 L N -0.973 120.173 121.223 -0.130 0.000 2.433 325 L HA 0.191 5.720 4.340 1.981 0.000 0.200 325 L C 1.288 178.127 176.870 -0.050 0.000 1.059 325 L CA -0.109 54.697 54.840 -0.057 0.000 0.835 325 L CB 0.214 42.124 42.059 -0.248 0.000 1.076 325 L HN -0.035 nan 8.230 nan 0.000 0.481 326 R N 1.333 121.525 120.500 -0.514 0.000 2.340 326 R HA 0.373 5.902 4.340 1.981 0.000 0.300 326 R C -1.346 174.810 176.300 -0.241 0.000 1.069 326 R CA -0.051 55.648 56.100 -0.668 0.000 0.984 326 R CB 1.111 30.519 30.300 -1.485 0.000 1.003 326 R HN -0.120 nan 8.270 nan 0.000 0.459 327 V N 5.870 125.744 119.914 -0.067 0.000 2.409 327 V HA 0.211 5.519 4.120 1.981 0.000 0.290 327 V C -0.320 175.777 176.094 0.004 0.000 1.017 327 V CA -0.765 61.526 62.300 -0.016 0.000 0.841 327 V CB 1.592 33.438 31.823 0.039 0.000 1.003 327 V HN 0.731 nan 8.190 nan 0.000 0.426 328 K N 5.808 126.197 120.400 -0.019 0.000 2.220 328 K HA 0.596 6.105 4.320 1.981 0.000 0.283 328 K C -0.583 176.039 176.600 0.036 0.000 1.098 328 K CA 0.099 56.392 56.287 0.011 0.000 0.928 328 K CB 0.469 32.965 32.500 -0.008 0.000 1.214 328 K HN 0.606 nan 8.250 nan 0.000 0.442 329 M N 1.991 121.630 119.600 0.065 0.000 2.373 329 M HA 0.056 5.724 4.480 1.981 0.000 0.290 329 M C -1.468 174.888 176.300 0.094 0.000 1.143 329 M CA -0.679 54.660 55.300 0.066 0.000 0.949 329 M CB 2.028 34.661 32.600 0.055 0.000 1.756 329 M HN 0.262 nan 8.290 nan 0.000 0.494 330 E N 2.617 122.868 120.200 0.086 0.000 1.775 330 E HA 0.093 5.632 4.350 1.981 0.000 0.266 330 E C -0.423 176.243 176.600 0.110 0.000 1.191 330 E CA 0.361 56.825 56.400 0.107 0.000 1.048 330 E CB 0.077 29.830 29.700 0.089 0.000 1.081 330 E HN 0.523 nan 8.360 nan 0.000 0.434 331 D N 2.087 122.563 120.400 0.127 0.000 2.500 331 D HA 0.183 6.012 4.640 1.981 0.000 0.217 331 D C 1.264 177.640 176.300 0.127 0.000 1.159 331 D CA 0.222 54.283 54.000 0.103 0.000 0.828 331 D CB 0.190 41.033 40.800 0.071 0.000 1.039 331 D HN 0.436 nan 8.370 nan 0.000 0.512 332 G N 0.494 109.414 108.800 0.201 0.000 2.225 332 G HA2 -0.311 4.838 3.960 1.981 0.000 0.254 332 G HA3 -0.311 4.838 3.960 1.981 0.000 0.254 332 G C 0.062 175.129 174.900 0.280 0.000 0.988 332 G CA 0.247 45.501 45.100 0.256 0.000 0.625 332 G HN 0.574 nan 8.290 nan 0.000 0.527 333 E N 0.108 120.411 120.200 0.172 0.000 2.179 333 E HA 0.692 6.231 4.350 1.981 0.000 0.275 333 E C -0.147 176.519 176.600 0.110 0.000 0.945 333 E CA -1.083 55.295 56.400 -0.036 0.000 0.792 333 E CB 0.708 30.350 29.700 -0.096 0.000 1.125 333 E HN 0.678 nan 8.360 nan 0.000 0.397 334 F N 0.691 120.644 119.950 0.005 0.000 2.741 334 F HA 0.606 6.322 4.527 1.982 0.000 0.313 334 F C -1.778 174.011 175.800 -0.019 0.000 1.153 334 F CA -1.429 56.648 58.000 0.129 0.000 0.931 334 F CB 0.611 39.810 39.000 0.331 0.000 1.335 334 F HN 0.300 nan 8.300 nan 0.000 0.460 335 W N 1.833 123.480 121.300 0.578 0.000 2.512 335 W HA 0.818 6.668 4.660 1.983 0.000 0.335 335 W C -0.576 176.244 176.519 0.502 0.000 1.088 335 W CA -0.644 56.958 57.345 0.428 0.000 1.236 335 W CB 1.786 31.554 29.460 0.513 0.000 1.307 335 W HN 0.363 nan 8.180 nan 0.000 0.567 336 M N 1.773 121.643 119.600 0.449 0.000 2.550 336 M HA 0.297 5.966 4.480 1.981 0.000 0.292 336 M C 0.017 176.413 176.300 0.161 0.000 1.221 336 M CA -1.001 54.457 55.300 0.262 0.000 0.873 336 M CB 2.268 34.784 32.600 -0.140 0.000 1.727 336 M HN 0.443 nan 8.290 nan 0.000 0.459 337 S N 0.449 116.248 115.700 0.165 0.000 2.572 337 S HA 0.120 5.778 4.470 1.981 0.000 0.279 337 S C 0.717 175.379 174.600 0.103 0.000 1.341 337 S CA -0.411 57.783 58.200 -0.011 0.000 1.043 337 S CB 0.414 63.660 63.200 0.075 0.000 0.887 337 S HN 0.680 nan 8.310 nan 0.000 0.516 338 F N 2.800 122.706 119.950 -0.073 0.000 2.154 338 F HA -0.144 5.571 4.527 1.980 0.000 0.301 338 F C 2.581 178.447 175.800 0.110 0.000 1.087 338 F CA 1.999 60.017 58.000 0.031 0.000 1.274 338 F CB -0.421 38.509 39.000 -0.116 0.000 1.009 338 F HN 0.851 nan 8.300 nan 0.000 0.485 339 R N 0.272 120.764 120.500 -0.013 0.000 2.083 339 R HA -0.192 5.336 4.340 1.981 0.000 0.237 339 R C 1.883 178.148 176.300 -0.058 0.000 1.137 339 R CA 2.329 58.395 56.100 -0.057 0.000 0.951 339 R CB -0.713 29.602 30.300 0.025 0.000 0.851 339 R HN 0.181 nan 8.270 nan 0.000 0.434 340 D N -0.197 120.219 120.400 0.026 0.000 2.144 340 D HA -0.151 5.678 4.640 1.981 0.000 0.200 340 D C 1.578 177.847 176.300 -0.052 0.000 0.978 340 D CA 1.130 55.153 54.000 0.039 0.000 0.833 340 D CB -0.348 40.545 40.800 0.155 0.000 0.961 340 D HN 0.281 nan 8.370 nan 0.000 0.470 341 F N 1.829 121.659 119.950 -0.201 0.000 2.091 341 F HA -0.210 5.506 4.527 1.981 0.000 0.299 341 F C 2.113 177.824 175.800 -0.147 0.000 1.103 341 F CA 1.446 59.338 58.000 -0.179 0.000 1.228 341 F CB -0.189 38.676 39.000 -0.224 0.000 0.984 341 F HN -0.015 nan 8.300 nan 0.000 0.477 342 I N -1.249 119.051 120.570 -0.450 0.000 2.617 342 I HA -0.080 5.279 4.170 1.981 0.000 0.256 342 I C 2.486 178.431 176.117 -0.287 0.000 1.167 342 I CA 1.101 62.100 61.300 -0.502 0.000 1.469 342 I CB -0.682 37.043 38.000 -0.458 0.000 1.098 342 I HN 0.143 nan 8.210 nan 0.000 0.436 343 R N 1.130 121.516 120.500 -0.191 0.000 2.075 343 R HA -0.079 5.450 4.340 1.981 0.000 0.226 343 R C 2.186 178.415 176.300 -0.119 0.000 1.114 343 R CA 1.299 57.333 56.100 -0.109 0.000 0.972 343 R CB 0.011 30.285 30.300 -0.044 0.000 0.869 343 R HN 0.409 nan 8.270 nan 0.000 0.437 344 E N -0.190 119.925 120.200 -0.143 0.000 2.072 344 E HA -0.073 5.465 4.350 1.981 0.000 0.190 344 E C 0.248 176.630 176.600 -0.363 0.000 0.982 344 E CA 0.773 57.048 56.400 -0.208 0.000 0.803 344 E CB -0.042 29.521 29.700 -0.227 0.000 0.755 344 E HN 0.124 nan 8.360 nan 0.000 0.453 345 F N 0.623 120.345 119.950 -0.379 0.000 2.380 345 F HA 0.071 5.787 4.527 1.981 0.000 0.321 345 F C 1.870 177.499 175.800 -0.285 0.000 1.103 345 F CA 0.132 57.913 58.000 -0.365 0.000 1.067 345 F CB 1.274 39.909 39.000 -0.607 0.000 1.265 345 F HN -0.159 nan 8.300 nan 0.000 0.517 346 T N -2.774 111.796 114.554 0.026 0.000 2.955 346 T HA 0.230 5.769 4.350 1.981 0.000 0.251 346 T C 0.131 174.914 174.700 0.138 0.000 1.002 346 T CA -0.177 61.947 62.100 0.040 0.000 0.970 346 T CB 0.162 69.047 68.868 0.028 0.000 1.091 346 T HN 0.414 nan 8.240 nan 0.000 0.495 347 K N 0.519 121.030 120.400 0.186 0.000 2.553 347 K HA 0.603 6.112 4.320 1.981 0.000 0.250 347 K C -2.260 174.525 176.600 0.308 0.000 0.953 347 K CA -0.981 55.488 56.287 0.304 0.000 0.800 347 K CB 2.315 34.944 32.500 0.214 0.000 1.243 347 K HN 0.158 nan 8.250 nan 0.000 0.435 348 L N 2.970 124.434 121.223 0.401 0.000 2.346 348 L HA 0.501 6.030 4.340 1.981 0.000 0.276 348 L C -1.283 175.874 176.870 0.478 0.000 1.006 348 L CA 0.075 55.160 54.840 0.407 0.000 0.817 348 L CB 1.773 44.083 42.059 0.418 0.000 1.272 348 L HN 0.641 nan 8.230 nan 0.000 0.421 349 E N 5.937 126.386 120.200 0.414 0.000 2.199 349 E HA 0.573 6.112 4.350 1.981 0.000 0.269 349 E C -1.223 175.634 176.600 0.428 0.000 0.899 349 E CA -0.543 56.121 56.400 0.441 0.000 0.772 349 E CB 2.525 32.457 29.700 0.387 0.000 1.155 349 E HN 0.503 nan 8.360 nan 0.000 0.408 350 I N 1.839 122.618 120.570 0.349 0.000 2.499 350 I HA 0.229 5.587 4.170 1.981 0.000 0.288 350 I C -0.731 175.447 176.117 0.102 0.000 1.048 350 I CA -0.975 60.429 61.300 0.173 0.000 1.062 350 I CB 1.806 39.913 38.000 0.178 0.000 1.238 350 I HN 0.548 nan 8.210 nan 0.000 0.426 351 C N 6.411 125.640 119.300 -0.118 0.000 2.223 351 C HA 0.410 6.058 4.460 1.981 0.000 0.324 351 C C 0.169 175.086 174.990 -0.120 0.000 1.196 351 C CA -0.545 58.418 59.018 -0.093 0.000 1.628 351 C CB -1.131 26.524 27.740 -0.142 0.000 2.229 351 C HN 0.766 nan 8.230 nan 0.000 0.486 352 N N 4.613 123.286 118.700 -0.046 0.000 2.472 352 N HA 0.486 6.414 4.740 1.981 0.000 0.277 352 N C -0.877 174.605 175.510 -0.047 0.000 1.081 352 N CA -0.580 52.441 53.050 -0.048 0.000 0.973 352 N CB 0.794 39.268 38.487 -0.022 0.000 1.105 352 N HN 0.442 nan 8.380 nan 0.000 0.470 353 L N 1.735 122.928 121.223 -0.050 0.000 2.350 353 L HA 0.358 5.887 4.340 1.981 0.000 0.275 353 L C 0.953 177.802 176.870 -0.035 0.000 1.099 353 L CA -0.009 54.808 54.840 -0.040 0.000 0.808 353 L CB 0.927 42.968 42.059 -0.032 0.000 1.149 353 L HN 0.559 nan 8.230 nan 0.000 0.442 354 T N 0.000 114.532 114.554 -0.037 0.000 3.816 354 T HA 0.000 5.539 4.350 1.981 0.000 0.228 354 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 354 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 354 T HN 0.000 nan 8.240 nan 0.000 0.658