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 3fvu_1_A DATA FIRST_RESID 4 DATA SEQUENCE QLQARRLDGI DYNPWVEFVK LASEHDVVNL GQGFPDFPPP DFAVEAFQHA DATA SEQUENCE VSGDFMLNQY TKTFGYPPLT KILASFFGEL LGQEIDPLRN VLVTVGGYGA DATA SEQUENCE LFTAFQALVD EGDEVIIIEP FFDCYEPMTM MAGGRPVFVS LKPGPIQNGE DATA SEQUENCE LGSSSNWQLD PMELAGKFTS RTKALVLNTP NNPLGKVFSR EELELVASLC DATA SEQUENCE QQHDVVCITD EVYQWMVYDG HQHISIASLP GMWERTLTIG SAGXTFSATG DATA SEQUENCE WKVGWVLGPD HIMKHLRTVH QNSVFHCPTQ SQAAVAESFE REQLLFRQPS DATA SEQUENCE SYFVQFPQAM QRCRDHMIRS LQSVGLKPII PQGSYFLITD ISDFKRKMPD DATA SEQUENCE LPGAVDEPYD RRFVKWMIKN KGLVAIPVSI FYSVPHQKHF DHYIRFCFVK DATA SEQUENCE DEATLQAMDE KLRKWKVEL 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.006 176.000 0.010 0.000 1.003 4 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 4 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 5 L N 2.803 124.032 121.223 0.010 0.000 2.027 5 L HA -0.089 4.248 4.340 -0.005 0.000 0.206 5 L C 0.963 177.841 176.870 0.013 0.000 1.074 5 L CA 1.959 56.805 54.840 0.010 0.000 0.745 5 L CB 0.000 42.065 42.059 0.010 0.000 0.898 5 L HN 0.651 nan 8.230 nan 0.000 0.433 6 Q N 0.827 120.636 119.800 0.014 0.000 2.260 6 Q HA 0.417 4.755 4.340 -0.005 0.000 0.238 6 Q C -0.212 175.800 176.000 0.019 0.000 0.948 6 Q CA -0.109 55.705 55.803 0.018 0.000 0.895 6 Q CB 0.779 29.529 28.738 0.019 0.000 1.218 6 Q HN 0.325 nan 8.270 nan 0.000 0.470 7 A N 2.099 124.933 122.820 0.023 0.000 2.462 7 A HA 0.156 4.473 4.320 -0.005 0.000 0.243 7 A C 0.860 178.459 177.584 0.024 0.000 1.076 7 A CA -0.265 51.787 52.037 0.024 0.000 0.773 7 A CB 0.146 19.164 19.000 0.030 0.000 1.010 7 A HN 0.849 nan 8.150 nan 0.000 0.493 8 R N 0.533 121.045 120.500 0.021 0.000 2.237 8 R HA -0.125 4.212 4.340 -0.005 0.000 0.219 8 R C 2.053 178.366 176.300 0.022 0.000 1.080 8 R CA 1.464 57.576 56.100 0.019 0.000 0.995 8 R CB -0.189 30.120 30.300 0.015 0.000 0.875 8 R HN 0.870 nan 8.270 nan 0.000 0.462 9 R N 0.741 121.257 120.500 0.027 0.000 2.237 9 R HA -0.079 4.258 4.340 -0.005 0.000 0.219 9 R C 1.278 177.600 176.300 0.036 0.000 1.080 9 R CA 1.127 57.246 56.100 0.031 0.000 0.995 9 R CB -0.367 29.957 30.300 0.041 0.000 0.875 9 R HN 0.248 nan 8.270 nan 0.000 0.462 10 L N 1.256 122.501 121.223 0.036 0.000 2.599 10 L HA 0.118 4.455 4.340 -0.005 0.000 0.230 10 L C -0.230 176.661 176.870 0.036 0.000 1.141 10 L CA -0.205 54.658 54.840 0.038 0.000 0.877 10 L CB -0.412 41.669 42.059 0.036 0.000 1.009 10 L HN 0.053 nan 8.230 nan 0.000 0.447 11 D N 1.567 121.985 120.400 0.030 0.000 2.487 11 D HA 0.191 4.829 4.640 -0.005 0.000 0.243 11 D C 1.330 177.651 176.300 0.035 0.000 1.154 11 D CA 1.271 55.289 54.000 0.029 0.000 0.876 11 D CB 0.974 41.788 40.800 0.023 0.000 1.161 11 D HN 0.287 nan 8.370 nan 0.000 0.478 12 G N 2.407 111.231 108.800 0.040 0.000 2.168 12 G HA2 -0.292 3.666 3.960 -0.005 0.000 0.263 12 G HA3 -0.292 3.666 3.960 -0.005 0.000 0.263 12 G C 0.808 175.749 174.900 0.069 0.000 0.977 12 G CA 0.569 45.700 45.100 0.051 0.000 0.659 12 G HN 0.692 nan 8.290 nan 0.000 0.533 13 I N -2.251 118.359 120.570 0.066 0.000 3.947 13 I HA 0.324 4.491 4.170 -0.005 0.000 0.327 13 I C 1.304 177.467 176.117 0.078 0.000 1.519 13 I CA 0.408 61.751 61.300 0.071 0.000 1.122 13 I CB 0.149 38.181 38.000 0.054 0.000 1.146 13 I HN 0.055 nan 8.210 nan 0.000 0.442 14 D N 0.700 121.155 120.400 0.092 0.000 2.289 14 D HA -0.149 4.488 4.640 -0.005 0.000 0.207 14 D C 0.430 176.820 176.300 0.151 0.000 0.966 14 D CA 0.241 54.298 54.000 0.095 0.000 0.868 14 D CB -0.060 40.788 40.800 0.081 0.000 0.943 14 D HN 0.423 nan 8.370 nan 0.000 0.514 15 Y N 2.056 122.369 120.300 0.022 0.000 2.316 15 Y HA 0.317 4.862 4.550 -0.009 0.000 0.331 15 Y C -0.308 175.617 175.900 0.042 0.000 1.083 15 Y CA -1.287 56.827 58.100 0.024 0.000 1.206 15 Y CB 0.743 39.213 38.460 0.017 0.000 1.195 15 Y HN -0.216 nan 8.280 nan 0.000 0.497 16 N N 7.974 126.373 118.700 -0.501 0.000 2.476 16 N HA 0.332 5.069 4.740 -0.005 0.000 0.257 16 N C -2.496 172.598 175.510 -0.694 0.000 0.970 16 N CA -2.476 50.337 53.050 -0.395 0.000 0.938 16 N CB 1.888 40.273 38.487 -0.170 0.000 1.144 16 N HN 0.348 nan 8.380 nan 0.000 0.500 17 P HA 0.103 nan 4.420 nan 0.000 0.245 17 P C 0.868 178.114 177.300 -0.089 0.000 1.203 17 P CA 0.283 63.117 63.100 -0.444 0.000 0.792 17 P CB 0.133 31.721 31.700 -0.186 0.000 0.997 18 W N 1.227 122.436 121.300 -0.151 0.000 2.350 18 W HA -0.152 4.504 4.660 -0.007 0.000 0.289 18 W C 2.359 178.900 176.519 0.038 0.000 1.215 18 W CA 1.475 58.824 57.345 0.008 0.000 1.236 18 W CB -1.630 27.789 29.460 -0.069 0.000 1.130 18 W HN -0.156 nan 8.180 nan 0.000 0.541 19 V N -0.089 119.893 119.914 0.114 0.000 2.343 19 V HA -0.304 3.813 4.120 -0.005 0.000 0.247 19 V C 1.908 178.008 176.094 0.010 0.000 1.051 19 V CA 2.336 64.667 62.300 0.052 0.000 1.036 19 V CB -1.520 30.290 31.823 -0.023 0.000 0.654 19 V HN 0.437 nan 8.190 nan 0.000 0.451 20 E N 0.475 120.614 120.200 -0.102 0.000 2.204 20 E HA -0.208 4.139 4.350 -0.005 0.000 0.195 20 E C 1.950 178.353 176.600 -0.329 0.000 0.990 20 E CA 1.799 58.044 56.400 -0.258 0.000 0.821 20 E CB -0.610 28.843 29.700 -0.411 0.000 0.750 20 E HN 0.616 nan 8.360 nan 0.000 0.477 21 F N 1.009 120.964 119.950 0.008 0.000 2.270 21 F HA -0.014 4.512 4.527 -0.002 0.000 0.295 21 F C 2.385 178.210 175.800 0.041 0.000 1.087 21 F CA 0.402 58.403 58.000 0.001 0.000 1.365 21 F CB -0.181 38.792 39.000 -0.044 0.000 1.056 21 F HN -0.135 nan 8.300 nan 0.000 0.506 22 V N 0.665 120.723 119.914 0.240 0.000 2.332 22 V HA -0.330 3.787 4.120 -0.005 0.000 0.248 22 V C 2.428 178.586 176.094 0.107 0.000 1.055 22 V CA 2.125 64.529 62.300 0.174 0.000 1.038 22 V CB -0.648 31.273 31.823 0.163 0.000 0.651 22 V HN 0.285 nan 8.190 nan 0.000 0.450 23 K N -0.250 120.190 120.400 0.067 0.000 2.025 23 K HA -0.194 4.124 4.320 -0.005 0.000 0.207 23 K C 2.187 178.814 176.600 0.046 0.000 1.049 23 K CA 1.597 57.905 56.287 0.036 0.000 0.933 23 K CB -0.260 32.242 32.500 0.005 0.000 0.714 23 K HN 0.306 nan 8.250 nan 0.000 0.438 24 L N 1.229 122.479 121.223 0.044 0.000 2.046 24 L HA -0.104 4.233 4.340 -0.005 0.000 0.208 24 L C 2.250 179.221 176.870 0.169 0.000 1.077 24 L CA 2.082 56.978 54.840 0.093 0.000 0.747 24 L CB -0.800 41.279 42.059 0.034 0.000 0.896 24 L HN 0.283 nan 8.230 nan 0.000 0.432 25 A N -0.937 121.961 122.820 0.129 0.000 1.908 25 A HA -0.259 4.058 4.320 -0.005 0.000 0.218 25 A C 2.471 180.122 177.584 0.112 0.000 1.181 25 A CA 2.253 54.362 52.037 0.121 0.000 0.627 25 A CB -1.208 17.859 19.000 0.111 0.000 0.818 25 A HN 0.659 nan 8.150 nan 0.000 0.445 26 S N -0.210 115.541 115.700 0.084 0.000 2.474 26 S HA -0.130 4.338 4.470 -0.005 0.000 0.235 26 S C 1.346 175.955 174.600 0.016 0.000 0.997 26 S CA 1.364 59.595 58.200 0.051 0.000 0.949 26 S CB -0.382 62.843 63.200 0.041 0.000 0.766 26 S HN 0.690 nan 8.310 nan 0.000 0.517 27 E N 0.100 120.305 120.200 0.007 0.000 2.442 27 E HA 0.136 4.483 4.350 -0.005 0.000 0.195 27 E C 0.234 176.638 176.600 -0.326 0.000 1.030 27 E CA 0.296 56.612 56.400 -0.140 0.000 0.869 27 E CB 0.160 29.763 29.700 -0.163 0.000 0.857 27 E HN 0.656 nan 8.360 nan 0.000 0.505 28 H N -0.349 118.707 119.070 -0.024 0.000 2.797 28 H HA 0.170 4.724 4.556 -0.004 0.000 0.362 28 H C -0.933 174.380 175.328 -0.024 0.000 1.183 28 H CA -0.876 55.151 56.048 -0.035 0.000 1.197 28 H CB 1.630 31.358 29.762 -0.056 0.000 1.835 28 H HN -0.087 nan 8.280 nan 0.000 0.567 29 D N 2.064 122.528 120.400 0.106 0.000 2.393 29 D HA 0.269 4.906 4.640 -0.005 0.000 0.232 29 D C -0.560 175.770 176.300 0.050 0.000 1.192 29 D CA -0.252 53.781 54.000 0.055 0.000 0.882 29 D CB -0.098 40.721 40.800 0.032 0.000 1.038 29 D HN 0.356 nan 8.370 nan 0.000 0.499 30 V N 0.991 120.935 119.914 0.050 0.000 3.040 30 V HA 0.658 4.775 4.120 -0.005 0.000 0.312 30 V C -0.468 175.654 176.094 0.046 0.000 1.115 30 V CA -0.992 61.332 62.300 0.040 0.000 0.998 30 V CB 1.933 33.782 31.823 0.043 0.000 1.042 30 V HN 0.085 nan 8.190 nan 0.000 0.433 31 V N 2.976 122.923 119.914 0.054 0.000 2.364 31 V HA 0.401 4.518 4.120 -0.005 0.000 0.272 31 V C 0.204 176.340 176.094 0.071 0.000 1.036 31 V CA -0.290 62.047 62.300 0.063 0.000 0.880 31 V CB 0.924 32.793 31.823 0.077 0.000 0.991 31 V HN 0.937 nan 8.190 nan 0.000 0.460 32 N N 5.252 123.981 118.700 0.048 0.000 2.602 32 N HA 0.276 5.013 4.740 -0.005 0.000 0.238 32 N C 0.337 175.866 175.510 0.031 0.000 1.084 32 N CA -0.128 52.944 53.050 0.037 0.000 0.952 32 N CB 0.875 39.371 38.487 0.016 0.000 1.244 32 N HN 0.663 nan 8.380 nan 0.000 0.512 33 L N 1.294 122.572 121.223 0.091 0.000 2.653 33 L HA 0.280 4.617 4.340 -0.005 0.000 0.231 33 L C 1.918 178.845 176.870 0.095 0.000 1.153 33 L CA -0.102 54.823 54.840 0.142 0.000 0.933 33 L CB 0.328 42.608 42.059 0.369 0.000 1.175 33 L HN 0.429 nan 8.230 nan 0.000 0.473 34 G N -0.829 107.996 108.800 0.041 0.000 2.492 34 G HA2 -0.060 3.897 3.960 -0.005 0.000 0.214 34 G HA3 -0.060 3.897 3.960 -0.005 0.000 0.214 34 G C 0.726 175.713 174.900 0.145 0.000 1.147 34 G CA -0.222 44.917 45.100 0.063 0.000 0.809 34 G HN 0.310 nan 8.290 nan 0.000 0.533 35 Q N 0.712 120.513 119.800 0.003 0.000 2.271 35 Q HA 0.337 4.674 4.340 -0.005 0.000 0.273 35 Q C 0.601 176.504 176.000 -0.160 0.000 1.051 35 Q CA -0.112 55.571 55.803 -0.200 0.000 0.901 35 Q CB 1.110 29.420 28.738 -0.713 0.000 1.174 35 Q HN 0.187 nan 8.270 nan 0.000 0.385 36 G N 4.036 112.965 108.800 0.216 0.000 3.741 36 G HA2 0.398 4.355 3.960 -0.005 0.000 0.263 36 G HA3 0.398 4.355 3.960 -0.005 0.000 0.263 36 G C -0.576 174.671 174.900 0.577 0.000 1.175 36 G CA -0.130 45.317 45.100 0.578 0.000 1.642 36 G HN 0.535 nan 8.290 nan 0.000 0.644 37 F N -2.823 117.216 119.950 0.149 0.000 2.693 37 F HA 0.665 5.188 4.527 -0.006 0.000 0.309 37 F C -3.134 172.520 175.800 -0.243 0.000 1.129 37 F CA -3.279 54.729 58.000 0.014 0.000 0.948 37 F CB 0.625 39.657 39.000 0.053 0.000 1.315 37 F HN -0.180 nan 8.300 nan 0.000 0.447 38 P HA 0.134 nan 4.420 nan 0.000 0.269 38 P C -0.376 176.673 177.300 -0.418 0.000 1.209 38 P CA 0.120 62.808 63.100 -0.686 0.000 0.776 38 P CB 0.569 31.618 31.700 -1.085 0.000 0.876 39 D N 1.521 121.642 120.400 -0.464 0.000 2.463 39 D HA 0.119 4.756 4.640 -0.005 0.000 0.224 39 D C -0.260 176.025 176.300 -0.025 0.000 1.174 39 D CA -0.275 53.638 54.000 -0.144 0.000 0.829 39 D CB -0.747 40.020 40.800 -0.055 0.000 0.993 39 D HN 0.257 nan 8.370 nan 0.000 0.497 40 F N -1.489 118.503 119.950 0.071 0.000 2.631 40 F HA 0.836 5.361 4.527 -0.003 0.000 0.328 40 F C -2.765 173.067 175.800 0.052 0.000 1.067 40 F CA -3.048 54.991 58.000 0.065 0.000 0.969 40 F CB -0.407 38.641 39.000 0.080 0.000 1.332 40 F HN -0.392 nan 8.300 nan 0.000 0.490 41 P HA 0.337 nan 4.420 nan 0.000 0.272 41 P C -2.630 174.769 177.300 0.165 0.000 1.230 41 P CA -0.846 62.352 63.100 0.164 0.000 0.788 41 P CB 0.003 31.773 31.700 0.116 0.000 0.949 42 P HA 0.179 nan 4.420 nan 0.000 0.273 42 P C -2.314 174.856 177.300 -0.217 0.000 1.250 42 P CA -1.250 61.744 63.100 -0.177 0.000 0.793 42 P CB -1.145 30.358 31.700 -0.328 0.000 1.011 43 P HA -0.022 nan 4.420 nan 0.000 0.269 43 P C 0.110 177.155 177.300 -0.424 0.000 1.209 43 P CA 0.231 63.067 63.100 -0.441 0.000 0.776 43 P CB 0.581 31.772 31.700 -0.849 0.000 0.876 44 D N 1.443 121.741 120.400 -0.170 0.000 2.133 44 D HA -0.186 4.451 4.640 -0.005 0.000 0.195 44 D C 1.656 177.878 176.300 -0.130 0.000 0.997 44 D CA 1.506 55.448 54.000 -0.096 0.000 0.840 44 D CB -0.722 40.085 40.800 0.011 0.000 0.947 44 D HN 0.552 nan 8.370 nan 0.000 0.452 45 F N 0.437 120.315 119.950 -0.119 0.000 2.216 45 F HA 0.034 4.559 4.527 -0.004 0.000 0.300 45 F C 2.141 177.841 175.800 -0.167 0.000 1.085 45 F CA 0.938 58.857 58.000 -0.135 0.000 1.326 45 F CB -0.710 38.202 39.000 -0.147 0.000 1.027 45 F HN -0.063 nan 8.300 nan 0.000 0.497 46 A N 1.183 123.418 122.820 -0.975 0.000 1.854 46 A HA -0.006 4.311 4.320 -0.005 0.000 0.214 46 A C 2.315 179.879 177.584 -0.033 0.000 1.192 46 A CA 1.718 53.402 52.037 -0.588 0.000 0.611 46 A CB -1.318 17.139 19.000 -0.905 0.000 0.832 46 A HN 0.268 nan 8.150 nan 0.000 0.442 47 V N 0.369 120.239 119.914 -0.073 0.000 2.332 47 V HA -0.294 3.823 4.120 -0.005 0.000 0.248 47 V C 2.405 178.486 176.094 -0.022 0.000 1.055 47 V CA 2.408 64.757 62.300 0.082 0.000 1.038 47 V CB -0.926 30.903 31.823 0.011 0.000 0.651 47 V HN 0.644 nan 8.190 nan 0.000 0.450 48 E N 0.129 120.247 120.200 -0.137 0.000 2.110 48 E HA -0.185 4.162 4.350 -0.005 0.000 0.193 48 E C 2.315 178.563 176.600 -0.586 0.000 0.988 48 E CA 1.232 57.429 56.400 -0.338 0.000 0.804 48 E CB -0.357 29.186 29.700 -0.261 0.000 0.745 48 E HN 0.620 nan 8.360 nan 0.000 0.458 49 A N 0.884 123.552 122.820 -0.253 0.000 1.908 49 A HA -0.195 4.122 4.320 -0.005 0.000 0.218 49 A C 1.990 179.531 177.584 -0.073 0.000 1.181 49 A CA 1.085 53.051 52.037 -0.119 0.000 0.627 49 A CB -0.801 18.177 19.000 -0.036 0.000 0.818 49 A HN 0.362 nan 8.150 nan 0.000 0.445 50 F N 0.130 119.923 119.950 -0.261 0.000 2.146 50 F HA -0.218 4.306 4.527 -0.005 0.000 0.298 50 F C 2.731 178.394 175.800 -0.227 0.000 1.096 50 F CA 1.292 59.087 58.000 -0.342 0.000 1.275 50 F CB -0.047 38.660 39.000 -0.490 0.000 1.008 50 F HN 0.315 nan 8.300 nan 0.000 0.480 51 Q N -0.598 119.179 119.800 -0.038 0.000 2.096 51 Q HA -0.265 4.072 4.340 -0.005 0.000 0.204 51 Q C 1.726 177.738 176.000 0.021 0.000 0.982 51 Q CA 2.111 57.863 55.803 -0.084 0.000 0.850 51 Q CB -0.427 28.237 28.738 -0.123 0.000 0.901 51 Q HN 0.645 nan 8.270 nan 0.000 0.422 52 H N -0.334 118.751 119.070 0.025 0.000 2.353 52 H HA -0.068 4.485 4.556 -0.004 0.000 0.300 52 H C 2.114 177.450 175.328 0.014 0.000 1.090 52 H CA 0.584 56.642 56.048 0.016 0.000 1.327 52 H CB 0.027 29.799 29.762 0.017 0.000 1.383 52 H HN 0.320 nan 8.280 nan 0.000 0.508 53 A N 0.966 123.870 122.820 0.141 0.000 1.972 53 A HA -0.117 4.200 4.320 -0.005 0.000 0.219 53 A C 2.317 179.934 177.584 0.056 0.000 1.169 53 A CA 1.632 53.710 52.037 0.068 0.000 0.635 53 A CB -0.590 18.413 19.000 0.006 0.000 0.810 53 A HN 0.359 nan 8.150 nan 0.000 0.446 54 V N -2.353 117.596 119.914 0.058 0.000 3.647 54 V HA 0.202 4.319 4.120 -0.005 0.000 0.279 54 V C 1.057 177.157 176.094 0.011 0.000 1.314 54 V CA 1.218 63.524 62.300 0.009 0.000 1.125 54 V CB -0.358 31.424 31.823 -0.069 0.000 0.907 54 V HN 0.666 nan 8.190 nan 0.000 0.434 55 S N -1.397 114.327 115.700 0.039 0.000 2.937 55 S HA 0.616 5.083 4.470 -0.005 0.000 0.252 55 S C 0.745 175.376 174.600 0.052 0.000 1.022 55 S CA 0.220 58.446 58.200 0.042 0.000 1.079 55 S CB 0.491 63.718 63.200 0.045 0.000 1.035 55 S HN 0.769 nan 8.310 nan 0.000 0.594 56 G N 1.198 110.028 108.800 0.051 0.000 3.194 56 G HA2 0.402 4.359 3.960 -0.005 0.000 0.160 56 G HA3 0.402 4.359 3.960 -0.005 0.000 0.160 56 G C -0.888 174.032 174.900 0.034 0.000 1.267 56 G CA -0.435 44.686 45.100 0.035 0.000 0.962 56 G HN 0.319 nan 8.290 nan 0.000 0.612 57 D N 0.448 120.844 120.400 -0.007 0.000 2.570 57 D HA -0.032 4.605 4.640 -0.005 0.000 0.243 57 D C 1.518 177.774 176.300 -0.073 0.000 1.171 57 D CA -0.342 53.608 54.000 -0.083 0.000 0.879 57 D CB 0.184 40.919 40.800 -0.109 0.000 1.143 57 D HN 0.187 nan 8.370 nan 0.000 0.511 58 F N 3.180 123.128 119.950 -0.002 0.000 2.250 58 F HA -0.119 4.405 4.527 -0.005 0.000 0.301 58 F C 1.668 177.459 175.800 -0.016 0.000 1.077 58 F CA 0.523 58.516 58.000 -0.013 0.000 1.348 58 F CB -0.638 38.352 39.000 -0.016 0.000 1.040 58 F HN 0.235 nan 8.300 nan 0.000 0.509 59 M N 0.816 120.210 119.600 -0.344 0.000 2.630 59 M HA 0.045 4.522 4.480 -0.005 0.000 0.254 59 M C 1.837 178.106 176.300 -0.052 0.000 1.092 59 M CA 0.704 55.910 55.300 -0.157 0.000 1.087 59 M CB -1.175 31.260 32.600 -0.276 0.000 1.453 59 M HN 0.392 nan 8.290 nan 0.000 0.509 60 L N -0.141 121.053 121.223 -0.049 0.000 2.456 60 L HA -0.159 4.178 4.340 -0.005 0.000 0.224 60 L C 1.724 178.570 176.870 -0.041 0.000 1.148 60 L CA 0.450 55.261 54.840 -0.049 0.000 0.825 60 L CB -0.613 41.405 42.059 -0.067 0.000 0.937 60 L HN 0.354 nan 8.230 nan 0.000 0.450 61 N N -0.675 118.023 118.700 -0.003 0.000 2.515 61 N HA -0.022 4.715 4.740 -0.005 0.000 0.185 61 N C 0.510 175.980 175.510 -0.066 0.000 1.109 61 N CA 0.526 53.565 53.050 -0.018 0.000 0.903 61 N CB 0.305 38.801 38.487 0.014 0.000 0.969 61 N HN 0.395 nan 8.380 nan 0.000 0.450 62 Q N -0.312 119.454 119.800 -0.058 0.000 2.252 62 Q HA 0.271 4.609 4.340 -0.005 0.000 0.256 62 Q C -0.158 175.801 176.000 -0.070 0.000 1.020 62 Q CA -0.760 54.966 55.803 -0.129 0.000 0.913 62 Q CB 0.264 28.962 28.738 -0.068 0.000 1.286 62 Q HN 0.159 nan 8.270 nan 0.000 0.480 63 Y N 0.107 120.361 120.300 -0.077 0.000 2.788 63 Y HA -0.026 4.521 4.550 -0.005 0.000 0.341 63 Y C 1.400 177.323 175.900 0.038 0.000 1.258 63 Y CA 0.596 58.628 58.100 -0.113 0.000 1.503 63 Y CB 0.469 38.809 38.460 -0.200 0.000 1.325 63 Y HN 0.446 nan 8.280 nan 0.000 0.614 64 T N 2.220 116.954 114.554 0.300 0.000 2.864 64 T HA 0.289 4.637 4.350 -0.005 0.000 0.276 64 T C -0.354 174.519 174.700 0.288 0.000 1.006 64 T CA -1.095 61.174 62.100 0.282 0.000 0.970 64 T CB 0.548 69.599 68.868 0.305 0.000 1.420 64 T HN 0.311 nan 8.240 nan 0.000 0.601 65 K N 1.777 122.294 120.400 0.195 0.000 2.382 65 K HA 0.115 4.432 4.320 -0.005 0.000 0.275 65 K C 1.356 177.929 176.600 -0.046 0.000 1.009 65 K CA 0.089 56.416 56.287 0.067 0.000 0.970 65 K CB 0.809 33.330 32.500 0.035 0.000 0.934 65 K HN 0.774 nan 8.250 nan 0.000 0.479 66 T N 1.163 115.500 114.554 -0.361 0.000 2.665 66 T HA -0.143 4.204 4.350 -0.005 0.000 0.268 66 T C 1.048 175.414 174.700 -0.557 0.000 1.035 66 T CA 1.590 63.224 62.100 -0.777 0.000 1.151 66 T CB -0.097 67.763 68.868 -1.679 0.000 0.862 66 T HN 0.429 nan 8.240 nan 0.000 0.438 67 F N 1.119 120.987 119.950 -0.136 0.000 2.765 67 F HA 0.544 5.069 4.527 -0.005 0.000 0.302 67 F C 1.365 177.104 175.800 -0.102 0.000 1.111 67 F CA -0.089 57.798 58.000 -0.187 0.000 1.359 67 F CB -0.049 38.853 39.000 -0.163 0.000 1.097 67 F HN 0.407 nan 8.300 nan 0.000 0.577 68 G N -0.961 107.890 108.800 0.084 0.000 2.312 68 G HA2 0.077 4.034 3.960 -0.005 0.000 0.347 68 G HA3 0.077 4.034 3.960 -0.005 0.000 0.347 68 G C -1.841 173.161 174.900 0.169 0.000 1.564 68 G CA -1.357 43.824 45.100 0.135 0.000 0.981 68 G HN -0.126 nan 8.290 nan 0.000 0.678 69 Y N 3.176 123.517 120.300 0.069 0.000 2.650 69 Y HA 0.362 4.910 4.550 -0.004 0.000 0.331 69 Y C -1.105 174.821 175.900 0.042 0.000 1.165 69 Y CA -0.977 57.157 58.100 0.056 0.000 1.473 69 Y CB 1.071 39.562 38.460 0.053 0.000 1.224 69 Y HN 0.331 nan 8.280 nan 0.000 0.533 70 P HA -0.158 nan 4.420 nan 0.000 0.216 70 P C -1.395 175.713 177.300 -0.319 0.000 1.153 70 P CA 2.027 64.975 63.100 -0.254 0.000 0.858 70 P CB -0.539 31.036 31.700 -0.209 0.000 0.789 71 P HA -0.131 nan 4.420 nan 0.000 0.220 71 P C 1.542 178.773 177.300 -0.115 0.000 1.148 71 P CA 0.821 63.730 63.100 -0.318 0.000 0.803 71 P CB -0.373 31.116 31.700 -0.352 0.000 0.782 72 L N -0.032 121.170 121.223 -0.034 0.000 2.044 72 L HA -0.089 4.248 4.340 -0.005 0.000 0.205 72 L C 2.175 179.045 176.870 -0.001 0.000 1.075 72 L CA 2.534 57.426 54.840 0.088 0.000 0.747 72 L CB -1.861 40.337 42.059 0.233 0.000 0.903 72 L HN 0.039 nan 8.230 nan 0.000 0.435 73 T N -3.009 111.540 114.554 -0.009 0.000 2.867 73 T HA -0.229 4.118 4.350 -0.005 0.000 0.268 73 T C 1.969 176.643 174.700 -0.044 0.000 1.057 73 T CA 1.453 63.540 62.100 -0.022 0.000 1.136 73 T CB -0.457 68.414 68.868 0.005 0.000 0.874 73 T HN 0.375 nan 8.240 nan 0.000 0.466 74 K N 0.486 120.854 120.400 -0.055 0.000 2.009 74 K HA -0.094 4.223 4.320 -0.005 0.000 0.210 74 K C 2.245 178.817 176.600 -0.046 0.000 1.049 74 K CA 1.640 57.897 56.287 -0.051 0.000 0.929 74 K CB -0.375 32.087 32.500 -0.063 0.000 0.714 74 K HN 0.332 nan 8.250 nan 0.000 0.440 75 I N 1.250 121.789 120.570 -0.052 0.000 2.439 75 I HA -0.158 4.010 4.170 -0.005 0.000 0.251 75 I C 1.783 177.829 176.117 -0.118 0.000 1.139 75 I CA 1.021 62.285 61.300 -0.060 0.000 1.438 75 I CB -0.028 37.952 38.000 -0.034 0.000 1.085 75 I HN 0.218 nan 8.210 nan 0.000 0.427 76 L N 0.209 121.325 121.223 -0.178 0.000 2.042 76 L HA -0.216 4.121 4.340 -0.005 0.000 0.210 76 L C 2.671 179.553 176.870 0.021 0.000 1.076 76 L CA 1.495 56.224 54.840 -0.184 0.000 0.749 76 L CB -0.987 40.864 42.059 -0.347 0.000 0.893 76 L HN 0.306 nan 8.230 nan 0.000 0.432 77 A N -0.010 122.803 122.820 -0.012 0.000 1.902 77 A HA -0.220 4.097 4.320 -0.005 0.000 0.217 77 A C 2.534 180.120 177.584 0.003 0.000 1.181 77 A CA 2.104 54.148 52.037 0.012 0.000 0.623 77 A CB -0.677 18.319 19.000 -0.006 0.000 0.818 77 A HN 0.535 nan 8.150 nan 0.000 0.443 78 S N -1.337 114.358 115.700 -0.009 0.000 2.345 78 S HA -0.109 4.358 4.470 -0.005 0.000 0.219 78 S C 1.897 176.473 174.600 -0.040 0.000 1.031 78 S CA 1.306 59.491 58.200 -0.024 0.000 0.984 78 S CB -0.807 62.383 63.200 -0.016 0.000 0.874 78 S HN 0.456 nan 8.310 nan 0.000 0.451 79 F N 1.713 121.535 119.950 -0.213 0.000 2.075 79 F HA 0.077 4.602 4.527 -0.004 0.000 0.297 79 F C 1.793 177.349 175.800 -0.407 0.000 1.113 79 F CA 1.326 59.112 58.000 -0.355 0.000 1.218 79 F CB -0.453 38.261 39.000 -0.478 0.000 0.984 79 F HN 0.174 nan 8.300 nan 0.000 0.472 80 F N 0.225 120.159 119.950 -0.027 0.000 2.367 80 F HA 0.105 4.630 4.527 -0.005 0.000 0.298 80 F C 2.569 178.302 175.800 -0.112 0.000 1.094 80 F CA 0.942 58.904 58.000 -0.064 0.000 1.409 80 F CB -1.340 37.667 39.000 0.011 0.000 1.064 80 F HN 0.031 nan 8.300 nan 0.000 0.528 81 G N 0.083 108.891 108.800 0.013 0.000 2.446 81 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.217 81 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.217 81 G C 1.548 176.366 174.900 -0.136 0.000 1.168 81 G CA 1.034 46.079 45.100 -0.091 0.000 0.771 81 G HN 0.336 nan 8.290 nan 0.000 0.551 82 E N 0.054 120.143 120.200 -0.186 0.000 2.058 82 E HA -0.082 4.265 4.350 -0.005 0.000 0.194 82 E C 2.585 179.055 176.600 -0.217 0.000 0.997 82 E CA 0.847 57.111 56.400 -0.228 0.000 0.801 82 E CB -0.252 29.241 29.700 -0.345 0.000 0.746 82 E HN 0.390 nan 8.360 nan 0.000 0.450 83 L N 0.310 121.371 121.223 -0.269 0.000 2.083 83 L HA -0.166 4.171 4.340 -0.005 0.000 0.209 83 L C 2.191 179.043 176.870 -0.029 0.000 1.083 83 L CA 0.866 55.612 54.840 -0.157 0.000 0.752 83 L CB -0.147 41.825 42.059 -0.145 0.000 0.899 83 L HN 0.164 nan 8.230 nan 0.000 0.433 84 L N -0.823 120.396 121.223 -0.008 0.000 2.529 84 L HA 0.190 4.527 4.340 -0.005 0.000 0.223 84 L C 1.206 178.043 176.870 -0.054 0.000 1.113 84 L CA 0.337 55.184 54.840 0.010 0.000 0.861 84 L CB -0.315 41.777 42.059 0.054 0.000 1.012 84 L HN 0.416 nan 8.230 nan 0.000 0.461 85 G N 1.154 109.900 108.800 -0.089 0.000 2.298 85 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.287 85 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.287 85 G C -0.193 174.605 174.900 -0.170 0.000 1.075 85 G CA 0.340 45.376 45.100 -0.107 0.000 0.960 85 G HN 0.383 nan 8.290 nan 0.000 0.502 86 Q N -0.774 118.882 119.800 -0.241 0.000 2.315 86 Q HA 0.591 4.929 4.340 -0.005 0.000 0.273 86 Q C -0.498 175.272 176.000 -0.383 0.000 1.053 86 Q CA -0.934 54.616 55.803 -0.422 0.000 0.817 86 Q CB 1.432 29.742 28.738 -0.713 0.000 1.326 86 Q HN 0.273 nan 8.270 nan 0.000 0.423 87 E N 3.337 123.313 120.200 -0.374 0.000 2.217 87 E HA 0.308 4.656 4.350 -0.005 0.000 0.279 87 E C -1.099 175.323 176.600 -0.296 0.000 1.068 87 E CA 0.307 56.550 56.400 -0.261 0.000 0.882 87 E CB 0.116 29.706 29.700 -0.183 0.000 1.039 87 E HN 0.595 nan 8.360 nan 0.000 0.418 88 I N 4.050 124.510 120.570 -0.185 0.000 2.389 88 I HA 0.220 4.388 4.170 -0.005 0.000 0.288 88 I C -0.333 175.775 176.117 -0.015 0.000 0.999 88 I CA -1.032 60.219 61.300 -0.081 0.000 1.129 88 I CB 1.661 39.642 38.000 -0.031 0.000 1.288 88 I HN 0.484 nan 8.210 nan 0.000 0.444 89 D N 8.419 128.835 120.400 0.027 0.000 2.277 89 D HA 0.249 4.886 4.640 -0.005 0.000 0.249 89 D C -1.725 174.589 176.300 0.024 0.000 1.134 89 D CA -1.741 52.269 54.000 0.017 0.000 0.863 89 D CB 1.689 42.501 40.800 0.020 0.000 1.143 89 D HN 0.172 nan 8.370 nan 0.000 0.458 90 P HA -0.154 nan 4.420 nan 0.000 0.216 90 P C 1.216 178.524 177.300 0.012 0.000 1.153 90 P CA 0.519 63.623 63.100 0.007 0.000 0.858 90 P CB 0.176 31.872 31.700 -0.006 0.000 0.789 91 L N -1.218 120.011 121.223 0.010 0.000 2.179 91 L HA 0.023 4.360 4.340 -0.005 0.000 0.208 91 L C 2.132 178.979 176.870 -0.039 0.000 1.096 91 L CA 1.717 56.564 54.840 0.012 0.000 0.779 91 L CB -0.461 41.613 42.059 0.025 0.000 0.922 91 L HN -0.215 nan 8.230 nan 0.000 0.443 92 R N -1.413 119.067 120.500 -0.032 0.000 2.237 92 R HA 0.186 4.524 4.340 -0.005 0.000 0.195 92 R C 0.871 177.138 176.300 -0.055 0.000 0.956 92 R CA 0.521 56.584 56.100 -0.062 0.000 1.029 92 R CB 0.129 30.416 30.300 -0.022 0.000 0.972 92 R HN 0.296 nan 8.270 nan 0.000 0.493 93 N N -0.277 118.429 118.700 0.010 0.000 2.159 93 N HA 0.115 4.852 4.740 -0.005 0.000 0.217 93 N C -0.840 174.701 175.510 0.052 0.000 1.223 93 N CA 0.274 53.367 53.050 0.072 0.000 0.896 93 N CB 1.954 40.606 38.487 0.274 0.000 1.064 93 N HN -0.129 nan 8.380 nan 0.000 0.518 94 V N 1.891 121.812 119.914 0.011 0.000 2.588 94 V HA 0.475 4.593 4.120 -0.005 0.000 0.304 94 V C -0.907 175.184 176.094 -0.005 0.000 1.042 94 V CA -0.908 61.404 62.300 0.021 0.000 0.877 94 V CB 2.566 34.403 31.823 0.024 0.000 0.996 94 V HN -0.055 nan 8.190 nan 0.000 0.425 95 L N 5.732 126.962 121.223 0.012 0.000 2.381 95 L HA 0.712 5.049 4.340 -0.005 0.000 0.274 95 L C -0.542 176.371 176.870 0.071 0.000 0.988 95 L CA -0.156 54.674 54.840 -0.017 0.000 0.824 95 L CB 2.032 44.029 42.059 -0.103 0.000 1.263 95 L HN 0.452 nan 8.230 nan 0.000 0.410 96 V N 3.889 123.849 119.914 0.076 0.000 2.583 96 V HA 0.648 4.765 4.120 -0.005 0.000 0.287 96 V C 0.594 176.761 176.094 0.122 0.000 1.051 96 V CA 0.169 62.572 62.300 0.173 0.000 1.010 96 V CB 1.141 33.086 31.823 0.202 0.000 0.988 96 V HN 0.958 nan 8.190 nan 0.000 0.478 97 T N 0.906 115.574 114.554 0.191 0.000 2.864 97 T HA 0.568 4.915 4.350 -0.005 0.000 0.289 97 T C -0.481 174.346 174.700 0.212 0.000 1.082 97 T CA -0.778 61.446 62.100 0.207 0.000 1.009 97 T CB 1.679 70.643 68.868 0.160 0.000 1.234 97 T HN 0.175 nan 8.240 nan 0.000 0.526 98 V N 2.244 122.286 119.914 0.215 0.000 2.229 98 V HA 0.552 4.669 4.120 -0.005 0.000 0.245 98 V C 1.367 177.557 176.094 0.160 0.000 1.243 98 V CA 0.745 63.153 62.300 0.180 0.000 1.176 98 V CB -1.124 30.799 31.823 0.166 0.000 1.323 98 V HN 1.487 nan 8.190 nan 0.000 0.499 99 G N 3.915 112.795 108.800 0.133 0.000 2.860 99 G HA2 -0.035 3.922 3.960 -0.005 0.000 0.553 99 G HA3 -0.035 3.922 3.960 -0.005 0.000 0.553 99 G C 0.835 175.752 174.900 0.029 0.000 1.439 99 G CA -0.238 44.912 45.100 0.083 0.000 0.879 99 G HN 0.982 nan 8.290 nan 0.000 0.545 100 G N -1.020 107.747 108.800 -0.055 0.000 2.450 100 G HA2 -0.114 3.843 3.960 -0.005 0.000 0.220 100 G HA3 -0.114 3.843 3.960 -0.005 0.000 0.220 100 G C 1.467 176.418 174.900 0.084 0.000 1.130 100 G CA 2.074 47.117 45.100 -0.095 0.000 0.760 100 G HN 0.821 nan 8.290 nan 0.000 0.557 101 Y N 1.586 121.922 120.300 0.061 0.000 2.145 101 Y HA -0.029 4.520 4.550 -0.003 0.000 0.286 101 Y C 2.875 178.887 175.900 0.187 0.000 1.145 101 Y CA 1.642 59.840 58.100 0.162 0.000 1.148 101 Y CB -0.391 38.151 38.460 0.136 0.000 0.981 101 Y HN 0.156 nan 8.280 nan 0.000 0.507 102 G N -0.814 108.170 108.800 0.305 0.000 2.422 102 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.218 102 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.218 102 G C 1.798 176.846 174.900 0.248 0.000 1.140 102 G CA 0.813 46.086 45.100 0.287 0.000 0.775 102 G HN 0.555 nan 8.290 nan 0.000 0.545 103 A N 0.721 123.624 122.820 0.138 0.000 1.877 103 A HA 0.081 4.398 4.320 -0.005 0.000 0.216 103 A C 2.427 180.030 177.584 0.032 0.000 1.186 103 A CA 1.280 53.347 52.037 0.051 0.000 0.620 103 A CB -0.452 18.516 19.000 -0.053 0.000 0.822 103 A HN 0.343 nan 8.150 nan 0.000 0.443 104 L N -2.014 119.246 121.223 0.062 0.000 1.989 104 L HA -0.201 4.136 4.340 -0.005 0.000 0.211 104 L C 2.492 179.506 176.870 0.240 0.000 1.071 104 L CA 1.931 56.830 54.840 0.098 0.000 0.749 104 L CB -0.655 41.543 42.059 0.231 0.000 0.890 104 L HN 0.499 nan 8.230 nan 0.000 0.431 105 F N 0.777 120.799 119.950 0.119 0.000 2.095 105 F HA -0.272 4.254 4.527 -0.002 0.000 0.298 105 F C 2.485 178.365 175.800 0.134 0.000 1.104 105 F CA 2.195 60.286 58.000 0.152 0.000 1.232 105 F CB -0.619 38.437 39.000 0.094 0.000 0.987 105 F HN -0.026 nan 8.300 nan 0.000 0.475 106 T N 0.632 115.225 114.554 0.065 0.000 2.746 106 T HA -0.167 4.180 4.350 -0.005 0.000 0.267 106 T C 2.228 176.840 174.700 -0.147 0.000 1.039 106 T CA 1.454 63.521 62.100 -0.055 0.000 1.142 106 T CB -0.879 68.041 68.868 0.086 0.000 0.866 106 T HN 0.383 nan 8.240 nan 0.000 0.444 107 A N 0.960 123.682 122.820 -0.163 0.000 1.877 107 A HA 0.008 4.326 4.320 -0.005 0.000 0.216 107 A C 1.978 179.369 177.584 -0.321 0.000 1.186 107 A CA 1.322 53.190 52.037 -0.282 0.000 0.620 107 A CB -1.011 17.746 19.000 -0.405 0.000 0.822 107 A HN 0.446 nan 8.150 nan 0.000 0.443 108 F N 0.099 119.929 119.950 -0.199 0.000 2.134 108 F HA -0.181 4.344 4.527 -0.004 0.000 0.299 108 F C 2.775 178.424 175.800 -0.252 0.000 1.097 108 F CA 1.671 59.548 58.000 -0.205 0.000 1.264 108 F CB -0.315 38.589 39.000 -0.161 0.000 1.001 108 F HN 0.197 nan 8.300 nan 0.000 0.479 109 Q N -0.215 119.460 119.800 -0.208 0.000 2.230 109 Q HA -0.030 4.307 4.340 -0.005 0.000 0.202 109 Q C 2.459 178.357 176.000 -0.170 0.000 0.963 109 Q CA 1.183 56.820 55.803 -0.277 0.000 0.866 109 Q CB -0.615 27.786 28.738 -0.560 0.000 0.931 109 Q HN 0.438 nan 8.270 nan 0.000 0.452 110 A N 0.092 122.818 122.820 -0.157 0.000 1.929 110 A HA -0.022 4.295 4.320 -0.005 0.000 0.216 110 A C 1.942 179.441 177.584 -0.142 0.000 1.176 110 A CA 0.890 52.859 52.037 -0.113 0.000 0.628 110 A CB -0.106 18.844 19.000 -0.082 0.000 0.816 110 A HN 0.295 nan 8.150 nan 0.000 0.444 111 L N -1.359 119.775 121.223 -0.148 0.000 2.685 111 L HA 0.196 4.533 4.340 -0.005 0.000 0.235 111 L C -0.205 176.595 176.870 -0.117 0.000 1.070 111 L CA -0.024 54.722 54.840 -0.156 0.000 0.888 111 L CB 0.487 42.437 42.059 -0.181 0.000 1.203 111 L HN 0.011 nan 8.230 nan 0.000 0.499 112 V N 1.014 120.885 119.914 -0.072 0.000 2.439 112 V HA 0.319 4.436 4.120 -0.005 0.000 0.282 112 V C -0.705 175.363 176.094 -0.044 0.000 1.039 112 V CA -0.249 62.031 62.300 -0.033 0.000 0.913 112 V CB 1.682 33.543 31.823 0.064 0.000 0.983 112 V HN 0.064 nan 8.190 nan 0.000 0.460 113 D N 2.056 122.426 120.400 -0.050 0.000 2.531 113 D HA 0.325 4.962 4.640 -0.005 0.000 0.244 113 D C -0.443 175.833 176.300 -0.040 0.000 1.090 113 D CA -0.749 53.222 54.000 -0.048 0.000 0.989 113 D CB 2.228 42.994 40.800 -0.057 0.000 1.433 113 D HN 0.561 nan 8.370 nan 0.000 0.492 114 E N -0.316 119.864 120.200 -0.033 0.000 2.529 114 E HA 0.351 4.698 4.350 -0.005 0.000 0.259 114 E C 0.939 177.520 176.600 -0.031 0.000 0.966 114 E CA 1.665 58.048 56.400 -0.028 0.000 0.937 114 E CB 0.027 29.715 29.700 -0.021 0.000 0.923 114 E HN 0.633 nan 8.360 nan 0.000 0.468 115 G N 3.641 112.422 108.800 -0.032 0.000 2.179 115 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.260 115 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.260 115 G C -0.232 174.643 174.900 -0.043 0.000 0.977 115 G CA 0.152 45.232 45.100 -0.033 0.000 0.641 115 G HN 0.585 nan 8.290 nan 0.000 0.533 116 D N 0.839 121.208 120.400 -0.051 0.000 2.225 116 D HA 0.540 5.177 4.640 -0.005 0.000 0.249 116 D C 0.508 176.758 176.300 -0.083 0.000 1.052 116 D CA -0.052 53.910 54.000 -0.064 0.000 0.909 116 D CB 0.987 41.749 40.800 -0.063 0.000 1.186 116 D HN 0.480 nan 8.370 nan 0.000 0.431 117 E N 0.075 120.212 120.200 -0.105 0.000 2.204 117 E HA 0.516 4.863 4.350 -0.005 0.000 0.276 117 E C -0.888 175.606 176.600 -0.177 0.000 0.974 117 E CA -0.888 55.423 56.400 -0.148 0.000 0.815 117 E CB 2.121 31.723 29.700 -0.164 0.000 1.119 117 E HN 0.036 nan 8.360 nan 0.000 0.393 118 V N 4.107 123.894 119.914 -0.212 0.000 2.483 118 V HA 0.312 4.429 4.120 -0.005 0.000 0.297 118 V C -0.232 175.670 176.094 -0.321 0.000 1.027 118 V CA -0.666 61.503 62.300 -0.219 0.000 0.855 118 V CB 1.286 33.042 31.823 -0.112 0.000 0.995 118 V HN 0.595 nan 8.190 nan 0.000 0.424 119 I N 5.975 126.339 120.570 -0.343 0.000 2.416 119 I HA 0.367 4.535 4.170 -0.005 0.000 0.288 119 I C -0.335 175.613 176.117 -0.282 0.000 1.051 119 I CA 0.244 61.329 61.300 -0.359 0.000 1.375 119 I CB 0.679 38.417 38.000 -0.436 0.000 1.407 119 I HN 0.427 nan 8.210 nan 0.000 0.516 120 I N 7.264 127.658 120.570 -0.293 0.000 2.465 120 I HA 0.396 4.563 4.170 -0.005 0.000 0.291 120 I C -0.347 175.791 176.117 0.036 0.000 1.014 120 I CA -0.570 60.620 61.300 -0.183 0.000 1.093 120 I CB 2.094 39.847 38.000 -0.411 0.000 1.267 120 I HN 0.389 nan 8.210 nan 0.000 0.431 121 I N 5.782 126.444 120.570 0.152 0.000 2.315 121 I HA 0.219 4.386 4.170 -0.005 0.000 0.291 121 I C 0.114 176.435 176.117 0.340 0.000 1.006 121 I CA -0.366 61.082 61.300 0.246 0.000 1.265 121 I CB 0.705 38.852 38.000 0.245 0.000 1.387 121 I HN 0.533 nan 8.210 nan 0.000 0.475 122 E N 8.250 128.631 120.200 0.302 0.000 2.301 122 E HA 0.267 4.614 4.350 -0.005 0.000 0.275 122 E C -2.283 174.277 176.600 -0.067 0.000 1.030 122 E CA -1.767 54.676 56.400 0.073 0.000 0.852 122 E CB 0.750 30.405 29.700 -0.075 0.000 1.060 122 E HN 0.318 nan 8.360 nan 0.000 0.401 123 P HA 0.083 nan 4.420 nan 0.000 0.280 123 P C -1.123 176.077 177.300 -0.166 0.000 1.244 123 P CA -0.193 62.535 63.100 -0.620 0.000 0.784 123 P CB 0.265 31.647 31.700 -0.529 0.000 0.913 124 F N 1.009 120.900 119.950 -0.098 0.000 2.508 124 F HA 0.563 5.087 4.527 -0.005 0.000 0.325 124 F C -0.289 175.581 175.800 0.117 0.000 1.090 124 F CA -2.038 56.018 58.000 0.093 0.000 0.945 124 F CB 0.571 39.725 39.000 0.256 0.000 1.156 124 F HN 0.096 nan 8.300 nan 0.000 0.463 125 F N 4.794 124.707 119.950 -0.063 0.000 2.580 125 F HA 0.006 4.531 4.527 -0.004 0.000 0.398 125 F C 1.692 177.428 175.800 -0.108 0.000 1.023 125 F CA -0.270 57.643 58.000 -0.145 0.000 1.188 125 F CB 0.348 39.109 39.000 -0.398 0.000 1.005 125 F HN 0.741 nan 8.300 nan 0.000 0.546 126 D N 4.071 124.313 120.400 -0.263 0.000 2.219 126 D HA -0.225 4.413 4.640 -0.005 0.000 0.205 126 D C 2.174 178.486 176.300 0.021 0.000 0.970 126 D CA 1.349 55.299 54.000 -0.083 0.000 0.851 126 D CB -1.213 39.481 40.800 -0.177 0.000 0.943 126 D HN 0.646 nan 8.370 nan 0.000 0.488 127 C N -0.222 118.935 119.300 -0.240 0.000 2.437 127 C HA -0.046 4.411 4.460 -0.005 0.000 0.283 127 C C 2.447 177.454 174.990 0.029 0.000 1.424 127 C CA -0.281 58.690 59.018 -0.078 0.000 1.782 127 C CB -1.808 25.860 27.740 -0.119 0.000 1.833 127 C HN 0.115 nan 8.230 nan 0.000 0.532 128 Y N 1.973 122.345 120.300 0.120 0.000 2.224 128 Y HA -0.073 4.475 4.550 -0.004 0.000 0.289 128 Y C 2.633 178.370 175.900 -0.271 0.000 1.146 128 Y CA 1.546 59.616 58.100 -0.049 0.000 1.182 128 Y CB -1.145 37.370 38.460 0.092 0.000 0.983 128 Y HN 0.555 nan 8.280 nan 0.000 0.524 129 E N 0.402 120.618 120.200 0.026 0.000 2.015 129 E HA -0.144 4.203 4.350 -0.005 0.000 0.191 129 E C -0.597 175.972 176.600 -0.052 0.000 0.991 129 E CA 1.277 57.666 56.400 -0.018 0.000 0.802 129 E CB -0.773 29.047 29.700 0.200 0.000 0.759 129 E HN 0.213 nan 8.360 nan 0.000 0.447 130 P HA -0.158 nan 4.420 nan 0.000 0.218 130 P C 1.493 178.728 177.300 -0.109 0.000 1.149 130 P CA 1.414 64.501 63.100 -0.023 0.000 0.817 130 P CB -0.137 31.578 31.700 0.025 0.000 0.785 131 M N -0.991 118.463 119.600 -0.244 0.000 2.175 131 M HA -0.089 4.389 4.480 -0.005 0.000 0.264 131 M C 2.125 178.097 176.300 -0.548 0.000 1.063 131 M CA 1.871 56.931 55.300 -0.401 0.000 1.119 131 M CB -1.276 30.909 32.600 -0.692 0.000 1.377 131 M HN -0.060 nan 8.290 nan 0.000 0.415 132 T N 0.928 115.095 114.554 -0.645 0.000 2.684 132 T HA -0.151 4.196 4.350 -0.005 0.000 0.267 132 T C 1.755 176.352 174.700 -0.172 0.000 1.036 132 T CA 1.461 63.340 62.100 -0.368 0.000 1.148 132 T CB -0.195 68.503 68.868 -0.283 0.000 0.863 132 T HN 0.359 nan 8.240 nan 0.000 0.436 133 M N 0.260 119.780 119.600 -0.132 0.000 2.086 133 M HA -0.030 4.447 4.480 -0.005 0.000 0.261 133 M C 2.495 178.773 176.300 -0.035 0.000 1.067 133 M CA 1.587 56.852 55.300 -0.058 0.000 1.116 133 M CB -0.462 32.125 32.600 -0.021 0.000 1.348 133 M HN 0.202 nan 8.290 nan 0.000 0.407 134 M N 0.011 119.593 119.600 -0.030 0.000 2.213 134 M HA -0.119 4.358 4.480 -0.005 0.000 0.263 134 M C 1.681 177.986 176.300 0.008 0.000 1.062 134 M CA 1.595 56.905 55.300 0.016 0.000 1.105 134 M CB -0.031 32.612 32.600 0.072 0.000 1.385 134 M HN 0.270 nan 8.290 nan 0.000 0.417 135 A N -0.749 122.057 122.820 -0.024 0.000 2.278 135 A HA 0.399 4.717 4.320 -0.005 0.000 0.212 135 A C 1.451 179.020 177.584 -0.025 0.000 1.213 135 A CA 0.586 52.609 52.037 -0.023 0.000 0.840 135 A CB -0.769 18.220 19.000 -0.019 0.000 0.866 135 A HN 0.752 nan 8.150 nan 0.000 0.489 136 G N -1.676 107.108 108.800 -0.026 0.000 2.176 136 G HA2 -0.083 3.874 3.960 -0.005 0.000 0.253 136 G HA3 -0.083 3.874 3.960 -0.005 0.000 0.253 136 G C 0.744 175.622 174.900 -0.036 0.000 0.979 136 G CA 0.306 45.391 45.100 -0.025 0.000 0.641 136 G HN 1.387 nan 8.290 nan 0.000 0.530 137 G N -0.709 108.062 108.800 -0.047 0.000 2.572 137 G HA2 0.528 4.486 3.960 -0.005 0.000 0.261 137 G HA3 0.528 4.486 3.960 -0.005 0.000 0.261 137 G C 0.037 174.891 174.900 -0.078 0.000 1.197 137 G CA -0.061 45.001 45.100 -0.062 0.000 0.870 137 G HN 0.571 nan 8.290 nan 0.000 0.548 138 R N 1.597 122.040 120.500 -0.095 0.000 2.246 138 R HA 0.359 4.697 4.340 -0.005 0.000 0.332 138 R C -2.549 173.636 176.300 -0.192 0.000 0.974 138 R CA -1.656 54.379 56.100 -0.108 0.000 0.837 138 R CB 1.432 31.683 30.300 -0.082 0.000 1.145 138 R HN 0.220 nan 8.270 nan 0.000 0.467 139 P HA 0.036 nan 4.420 nan 0.000 0.271 139 P C -1.047 175.856 177.300 -0.661 0.000 1.216 139 P CA -0.222 62.553 63.100 -0.541 0.000 0.771 139 P CB 1.133 32.453 31.700 -0.632 0.000 0.864 140 V N 4.822 124.304 119.914 -0.720 0.000 2.444 140 V HA 0.405 4.522 4.120 -0.005 0.000 0.294 140 V C -0.422 175.323 176.094 -0.582 0.000 1.022 140 V CA -0.350 61.651 62.300 -0.499 0.000 0.850 140 V CB 0.786 32.431 31.823 -0.297 0.000 0.992 140 V HN 0.325 nan 8.190 nan 0.000 0.426 141 F N 3.746 123.673 119.950 -0.037 0.000 2.436 141 F HA 0.692 5.216 4.527 -0.005 0.000 0.340 141 F C 0.074 175.945 175.800 0.118 0.000 1.113 141 F CA -0.824 57.189 58.000 0.022 0.000 1.022 141 F CB 1.944 40.968 39.000 0.039 0.000 1.128 141 F HN 0.278 nan 8.300 nan 0.000 0.466 142 V N 2.925 123.018 119.914 0.297 0.000 2.540 142 V HA 0.593 4.711 4.120 -0.005 0.000 0.302 142 V C -0.774 175.499 176.094 0.297 0.000 1.035 142 V CA -0.366 62.095 62.300 0.269 0.000 0.873 142 V CB 1.950 33.880 31.823 0.179 0.000 0.992 142 V HN 0.767 nan 8.190 nan 0.000 0.428 143 S N 7.317 123.190 115.700 0.288 0.000 2.480 143 S HA 0.600 5.067 4.470 -0.005 0.000 0.286 143 S C -0.286 174.462 174.600 0.247 0.000 1.180 143 S CA -0.520 57.838 58.200 0.263 0.000 1.075 143 S CB 1.204 64.559 63.200 0.258 0.000 0.996 143 S HN 0.678 nan 8.310 nan 0.000 0.487 144 L N 3.269 124.656 121.223 0.273 0.000 2.485 144 L HA 0.176 4.514 4.340 -0.005 0.000 0.275 144 L C 0.503 177.538 176.870 0.275 0.000 1.207 144 L CA 0.336 55.358 54.840 0.304 0.000 0.855 144 L CB 0.174 42.477 42.059 0.408 0.000 1.114 144 L HN 0.472 nan 8.230 nan 0.000 0.485 145 K N 4.374 124.848 120.400 0.123 0.000 2.358 145 K HA 0.390 4.707 4.320 -0.005 0.000 0.260 145 K C -2.465 173.942 176.600 -0.322 0.000 0.956 145 K CA -1.872 54.381 56.287 -0.055 0.000 0.834 145 K CB 1.781 34.280 32.500 -0.002 0.000 1.102 145 K HN 0.265 nan 8.250 nan 0.000 0.431 146 P HA -0.026 nan 4.420 nan 0.000 0.267 146 P C 0.148 177.224 177.300 -0.372 0.000 1.205 146 P CA 0.028 62.528 63.100 -0.999 0.000 0.765 146 P CB 0.794 31.778 31.700 -1.194 0.000 0.828 147 G N 4.227 112.904 108.800 -0.206 0.000 2.621 147 G HA2 0.430 4.387 3.960 -0.005 0.000 0.271 147 G HA3 0.430 4.387 3.960 -0.005 0.000 0.271 147 G C -2.357 172.510 174.900 -0.055 0.000 1.236 147 G CA -1.080 43.970 45.100 -0.082 0.000 0.958 147 G HN 0.359 nan 8.290 nan 0.000 0.512 148 P HA 0.413 nan 4.420 nan 0.000 0.276 148 P C -0.564 176.741 177.300 0.009 0.000 1.230 148 P CA -0.024 63.067 63.100 -0.015 0.000 0.776 148 P CB 0.819 32.512 31.700 -0.012 0.000 0.888 149 I N -0.230 120.349 120.570 0.014 0.000 2.656 149 I HA 0.449 4.616 4.170 -0.005 0.000 0.292 149 I C -0.097 176.031 176.117 0.018 0.000 1.144 149 I CA -1.227 60.091 61.300 0.030 0.000 1.038 149 I CB 2.062 40.098 38.000 0.061 0.000 1.244 149 I HN 0.237 nan 8.210 nan 0.000 0.420 150 Q N 3.750 123.558 119.800 0.014 0.000 2.171 150 Q HA 0.296 4.634 4.340 -0.005 0.000 0.217 150 Q C -0.227 175.776 176.000 0.005 0.000 0.995 150 Q CA -0.264 55.541 55.803 0.004 0.000 0.979 150 Q CB 0.853 29.591 28.738 -0.000 0.000 1.152 150 Q HN 0.787 nan 8.270 nan 0.000 0.525 151 N N -0.502 118.195 118.700 -0.005 0.000 2.443 151 N HA -0.062 4.676 4.740 -0.005 0.000 0.184 151 N C 1.541 177.048 175.510 -0.004 0.000 1.037 151 N CA 1.445 54.490 53.050 -0.009 0.000 0.896 151 N CB -0.368 38.108 38.487 -0.018 0.000 0.959 151 N HN 0.710 nan 8.380 nan 0.000 0.442 152 G N -1.143 107.656 108.800 -0.001 0.000 2.408 152 G HA2 -0.048 3.909 3.960 -0.005 0.000 0.215 152 G HA3 -0.048 3.909 3.960 -0.005 0.000 0.215 152 G C 0.513 175.416 174.900 0.006 0.000 1.156 152 G CA 0.165 45.265 45.100 0.000 0.000 0.793 152 G HN 0.395 nan 8.290 nan 0.000 0.535 153 E N -1.316 118.892 120.200 0.014 0.000 2.410 153 E HA 0.600 4.947 4.350 -0.005 0.000 0.269 153 E C -0.840 175.783 176.600 0.037 0.000 0.937 153 E CA -0.804 55.609 56.400 0.022 0.000 0.793 153 E CB 1.624 31.338 29.700 0.023 0.000 1.314 153 E HN -0.036 nan 8.360 nan 0.000 0.447 154 L N 1.406 122.655 121.223 0.044 0.000 2.375 154 L HA 0.476 4.814 4.340 -0.005 0.000 0.271 154 L C 0.917 177.840 176.870 0.088 0.000 1.107 154 L CA -0.657 54.222 54.840 0.066 0.000 0.806 154 L CB 1.002 43.093 42.059 0.054 0.000 1.146 154 L HN 0.635 nan 8.230 nan 0.000 0.447 155 G N 0.743 109.622 108.800 0.132 0.000 2.636 155 G HA2 0.275 4.232 3.960 -0.005 0.000 0.246 155 G HA3 0.275 4.232 3.960 -0.005 0.000 0.246 155 G C -0.452 174.543 174.900 0.158 0.000 1.216 155 G CA -0.167 45.038 45.100 0.175 0.000 0.854 155 G HN 0.499 nan 8.290 nan 0.000 0.572 156 S N -1.020 114.784 115.700 0.174 0.000 2.513 156 S HA 0.443 4.910 4.470 -0.005 0.000 0.299 156 S C 1.331 176.025 174.600 0.157 0.000 1.087 156 S CA -0.299 57.974 58.200 0.121 0.000 1.012 156 S CB 1.797 65.052 63.200 0.091 0.000 1.044 156 S HN 0.468 nan 8.310 nan 0.000 0.485 157 S N 2.586 118.296 115.700 0.016 0.000 2.399 157 S HA -0.126 4.341 4.470 -0.005 0.000 0.231 157 S C 2.144 176.743 174.600 -0.003 0.000 1.022 157 S CA 1.663 59.794 58.200 -0.114 0.000 0.983 157 S CB -0.481 62.602 63.200 -0.195 0.000 0.803 157 S HN 0.955 nan 8.310 nan 0.000 0.480 158 S N 2.596 118.296 115.700 0.000 0.000 2.419 158 S HA -0.086 4.381 4.470 -0.005 0.000 0.235 158 S C 1.253 175.899 174.600 0.077 0.000 1.019 158 S CA 1.014 59.220 58.200 0.010 0.000 0.982 158 S CB -0.400 62.823 63.200 0.038 0.000 0.789 158 S HN 0.443 nan 8.310 nan 0.000 0.490 159 N N -0.020 118.779 118.700 0.164 0.000 2.336 159 N HA 0.133 4.870 4.740 -0.005 0.000 0.189 159 N C -1.118 174.515 175.510 0.206 0.000 1.113 159 N CA 0.075 53.222 53.050 0.163 0.000 0.858 159 N CB -0.147 38.421 38.487 0.135 0.000 0.970 159 N HN 0.507 nan 8.380 nan 0.000 0.471 160 W N 2.549 123.832 121.300 -0.030 0.000 2.388 160 W HA 0.285 4.943 4.660 -0.004 0.000 0.308 160 W C 0.435 176.924 176.519 -0.051 0.000 1.263 160 W CA -0.368 56.967 57.345 -0.018 0.000 1.286 160 W CB 0.460 29.904 29.460 -0.026 0.000 1.294 160 W HN -0.198 nan 8.180 nan 0.000 0.493 161 Q N 3.003 122.872 119.800 0.116 0.000 2.245 161 Q HA 0.389 4.726 4.340 -0.005 0.000 0.256 161 Q C -0.905 175.149 176.000 0.091 0.000 0.942 161 Q CA -1.363 54.480 55.803 0.065 0.000 0.896 161 Q CB 2.510 31.272 28.738 0.039 0.000 1.272 161 Q HN 0.384 nan 8.270 nan 0.000 0.442 162 L N 2.645 123.918 121.223 0.084 0.000 2.272 162 L HA 0.221 4.558 4.340 -0.005 0.000 0.284 162 L C -0.566 176.372 176.870 0.114 0.000 1.045 162 L CA -0.301 54.619 54.840 0.133 0.000 0.842 162 L CB 0.539 42.709 42.059 0.186 0.000 1.224 162 L HN 0.495 nan 8.230 nan 0.000 0.430 163 D N 6.262 126.726 120.400 0.107 0.000 2.412 163 D HA 0.095 4.733 4.640 -0.005 0.000 0.257 163 D C -1.610 174.748 176.300 0.096 0.000 1.217 163 D CA -0.882 53.170 54.000 0.087 0.000 0.897 163 D CB 1.313 42.160 40.800 0.078 0.000 1.132 163 D HN 0.395 nan 8.370 nan 0.000 0.493 164 P HA -0.175 nan 4.420 nan 0.000 0.216 164 P C 1.309 178.658 177.300 0.081 0.000 1.150 164 P CA 1.027 64.176 63.100 0.081 0.000 0.837 164 P CB 0.138 31.873 31.700 0.059 0.000 0.786 165 M N -1.095 118.548 119.600 0.072 0.000 2.236 165 M HA -0.060 4.417 4.480 -0.005 0.000 0.266 165 M C 2.003 178.357 176.300 0.089 0.000 1.070 165 M CA 1.405 56.748 55.300 0.071 0.000 1.137 165 M CB -1.494 31.139 32.600 0.055 0.000 1.378 165 M HN 0.048 nan 8.290 nan 0.000 0.426 166 E N 0.200 120.455 120.200 0.093 0.000 2.058 166 E HA -0.236 4.111 4.350 -0.005 0.000 0.194 166 E C 1.990 178.672 176.600 0.135 0.000 0.997 166 E CA 1.263 57.727 56.400 0.108 0.000 0.801 166 E CB -0.183 29.583 29.700 0.110 0.000 0.746 166 E HN 0.252 nan 8.360 nan 0.000 0.450 167 L N 0.835 122.151 121.223 0.156 0.000 2.017 167 L HA -0.118 4.220 4.340 -0.005 0.000 0.208 167 L C 2.237 179.283 176.870 0.295 0.000 1.073 167 L CA 2.173 57.141 54.840 0.214 0.000 0.745 167 L CB -0.707 41.486 42.059 0.224 0.000 0.894 167 L HN 0.037 nan 8.230 nan 0.000 0.432 168 A N -0.406 122.536 122.820 0.203 0.000 1.908 168 A HA -0.143 4.175 4.320 -0.005 0.000 0.218 168 A C 2.284 179.995 177.584 0.212 0.000 1.181 168 A CA 1.666 53.808 52.037 0.174 0.000 0.627 168 A CB -1.653 17.400 19.000 0.088 0.000 0.818 168 A HN 0.558 nan 8.150 nan 0.000 0.445 169 G N -1.077 107.818 108.800 0.159 0.000 2.559 169 G HA2 -0.095 3.862 3.960 -0.005 0.000 0.216 169 G HA3 -0.095 3.862 3.960 -0.005 0.000 0.216 169 G C 1.449 176.408 174.900 0.099 0.000 1.126 169 G CA 0.741 45.913 45.100 0.119 0.000 0.778 169 G HN 0.382 nan 8.290 nan 0.000 0.543 170 K N 0.031 120.499 120.400 0.114 0.000 2.228 170 K HA 0.115 4.433 4.320 -0.005 0.000 0.202 170 K C 0.232 176.758 176.600 -0.122 0.000 1.051 170 K CA -0.204 56.077 56.287 -0.010 0.000 0.960 170 K CB -0.203 32.262 32.500 -0.058 0.000 0.743 170 K HN 0.355 nan 8.250 nan 0.000 0.458 171 F N 1.813 121.650 119.950 -0.188 0.000 2.495 171 F HA 0.017 4.541 4.527 -0.004 0.000 0.365 171 F C 1.366 176.970 175.800 -0.327 0.000 1.090 171 F CA 0.171 57.940 58.000 -0.385 0.000 1.235 171 F CB 0.667 39.170 39.000 -0.828 0.000 1.119 171 F HN -0.063 nan 8.300 nan 0.000 0.562 172 T N -2.092 112.396 114.554 -0.109 0.000 2.804 172 T HA 0.260 4.607 4.350 -0.005 0.000 0.290 172 T C 0.851 175.570 174.700 0.030 0.000 1.099 172 T CA -0.193 61.896 62.100 -0.019 0.000 1.011 172 T CB 1.182 70.034 68.868 -0.025 0.000 1.291 172 T HN 0.449 nan 8.240 nan 0.000 0.523 173 S N -0.018 115.718 115.700 0.060 0.000 2.465 173 S HA -0.115 4.353 4.470 -0.005 0.000 0.241 173 S C 1.552 176.167 174.600 0.025 0.000 1.000 173 S CA 0.528 58.767 58.200 0.064 0.000 0.964 173 S CB -0.632 62.597 63.200 0.049 0.000 0.763 173 S HN 0.721 nan 8.310 nan 0.000 0.512 174 R N 0.872 121.367 120.500 -0.008 0.000 2.317 174 R HA 0.150 4.487 4.340 -0.005 0.000 0.208 174 R C -0.105 176.158 176.300 -0.062 0.000 0.914 174 R CA 0.246 56.326 56.100 -0.033 0.000 1.060 174 R CB -0.101 30.174 30.300 -0.042 0.000 1.015 174 R HN 0.306 nan 8.270 nan 0.000 0.498 175 T N 1.665 116.174 114.554 -0.075 0.000 2.817 175 T HA 0.015 4.362 4.350 -0.005 0.000 0.295 175 T C 0.932 175.584 174.700 -0.081 0.000 0.958 175 T CA 0.288 62.307 62.100 -0.134 0.000 1.157 175 T CB 1.338 70.067 68.868 -0.232 0.000 0.898 175 T HN 0.022 nan 8.240 nan 0.000 0.536 176 K N 2.681 123.019 120.400 -0.104 0.000 2.190 176 K HA 0.465 4.782 4.320 -0.005 0.000 0.202 176 K C 0.440 176.980 176.600 -0.101 0.000 1.045 176 K CA 0.413 56.649 56.287 -0.085 0.000 0.976 176 K CB 0.404 32.852 32.500 -0.087 0.000 0.849 176 K HN 0.683 nan 8.250 nan 0.000 0.468 177 A N 0.188 122.923 122.820 -0.141 0.000 2.556 177 A HA 0.647 4.964 4.320 -0.005 0.000 0.294 177 A C -1.866 175.595 177.584 -0.205 0.000 1.091 177 A CA -0.753 51.184 52.037 -0.165 0.000 0.704 177 A CB 1.110 19.986 19.000 -0.206 0.000 1.300 177 A HN 0.216 nan 8.150 nan 0.000 0.406 178 L N 1.621 122.731 121.223 -0.189 0.000 2.362 178 L HA 0.750 5.087 4.340 -0.005 0.000 0.275 178 L C -1.408 175.331 176.870 -0.217 0.000 0.998 178 L CA -0.751 53.968 54.840 -0.202 0.000 0.820 178 L CB 1.937 43.928 42.059 -0.114 0.000 1.270 178 L HN 0.471 nan 8.230 nan 0.000 0.415 179 V N 5.745 125.510 119.914 -0.247 0.000 2.364 179 V HA 0.340 4.457 4.120 -0.005 0.000 0.272 179 V C -0.233 175.698 176.094 -0.272 0.000 1.036 179 V CA -0.447 61.646 62.300 -0.346 0.000 0.880 179 V CB 1.282 32.784 31.823 -0.535 0.000 0.991 179 V HN 0.563 nan 8.190 nan 0.000 0.460 180 L N 5.524 126.585 121.223 -0.270 0.000 2.313 180 L HA 0.533 4.870 4.340 -0.005 0.000 0.283 180 L C -0.146 176.588 176.870 -0.227 0.000 1.013 180 L CA 0.153 54.829 54.840 -0.274 0.000 0.816 180 L CB 1.379 43.251 42.059 -0.312 0.000 1.236 180 L HN 0.719 nan 8.230 nan 0.000 0.419 181 N N 3.181 121.793 118.700 -0.146 0.000 2.518 181 N HA 0.359 5.096 4.740 -0.005 0.000 0.254 181 N C -1.477 174.017 175.510 -0.026 0.000 0.979 181 N CA -0.129 52.923 53.050 0.004 0.000 0.930 181 N CB 0.999 39.640 38.487 0.256 0.000 1.152 181 N HN 0.672 nan 8.380 nan 0.000 0.505 182 T N 3.364 117.908 114.554 -0.016 0.000 2.971 182 T HA 0.433 4.780 4.350 -0.005 0.000 0.304 182 T C -2.870 171.958 174.700 0.214 0.000 1.038 182 T CA -1.451 60.719 62.100 0.117 0.000 1.007 182 T CB 1.566 70.464 68.868 0.050 0.000 1.055 182 T HN 0.298 nan 8.240 nan 0.000 0.451 183 P HA 0.144 nan 4.420 nan 0.000 0.269 183 P C -0.587 176.830 177.300 0.195 0.000 1.209 183 P CA -0.393 62.826 63.100 0.198 0.000 0.776 183 P CB 0.417 32.183 31.700 0.109 0.000 0.876 184 N N 2.961 121.768 118.700 0.179 0.000 2.488 184 N HA 0.026 4.763 4.740 -0.005 0.000 0.274 184 N C -0.657 174.879 175.510 0.042 0.000 1.111 184 N CA -0.046 53.092 53.050 0.147 0.000 0.974 184 N CB 0.020 38.617 38.487 0.182 0.000 1.089 184 N HN 0.251 nan 8.380 nan 0.000 0.465 185 N N 4.320 123.047 118.700 0.046 0.000 2.425 185 N HA 0.359 5.097 4.740 -0.005 0.000 0.268 185 N C -2.094 173.207 175.510 -0.348 0.000 0.991 185 N CA -2.087 50.904 53.050 -0.098 0.000 0.931 185 N CB 1.574 40.124 38.487 0.106 0.000 1.130 185 N HN 0.401 nan 8.380 nan 0.000 0.493 186 P HA 0.045 nan 4.420 nan 0.000 0.257 186 P C 1.074 178.141 177.300 -0.388 0.000 1.241 186 P CA 0.020 62.662 63.100 -0.763 0.000 0.816 186 P CB 0.645 31.643 31.700 -1.169 0.000 1.150 187 L N 0.315 121.331 121.223 -0.345 0.000 2.209 187 L HA 0.366 4.703 4.340 -0.005 0.000 0.207 187 L C 1.496 178.230 176.870 -0.227 0.000 1.094 187 L CA 2.013 56.619 54.840 -0.390 0.000 0.790 187 L CB -1.178 40.550 42.059 -0.553 0.000 0.932 187 L HN 0.237 nan 8.230 nan 0.000 0.447 188 G N 0.184 108.921 108.800 -0.104 0.000 2.136 188 G HA2 -0.355 3.602 3.960 -0.005 0.000 0.242 188 G HA3 -0.355 3.602 3.960 -0.005 0.000 0.242 188 G C 0.460 175.335 174.900 -0.041 0.000 0.989 188 G CA 0.458 45.547 45.100 -0.017 0.000 0.682 188 G HN 0.528 nan 8.290 nan 0.000 0.522 189 K N 0.393 120.749 120.400 -0.074 0.000 2.350 189 K HA 0.481 4.798 4.320 -0.005 0.000 0.279 189 K C 0.102 176.736 176.600 0.057 0.000 1.027 189 K CA -0.411 55.832 56.287 -0.073 0.000 0.969 189 K CB 0.719 33.125 32.500 -0.157 0.000 0.954 189 K HN 0.034 nan 8.250 nan 0.000 0.474 190 V N 6.209 126.134 119.914 0.018 0.000 2.328 190 V HA 0.232 4.349 4.120 -0.005 0.000 0.278 190 V C -0.483 175.702 176.094 0.152 0.000 1.021 190 V CA -0.742 61.639 62.300 0.134 0.000 0.838 190 V CB 0.329 32.200 31.823 0.080 0.000 0.999 190 V HN 0.612 nan 8.190 nan 0.000 0.447 191 F N 3.623 123.597 119.950 0.040 0.000 2.538 191 F HA 0.241 4.765 4.527 -0.005 0.000 0.371 191 F C 1.340 177.161 175.800 0.036 0.000 1.087 191 F CA 0.191 58.215 58.000 0.040 0.000 1.250 191 F CB 0.855 39.872 39.000 0.027 0.000 1.110 191 F HN 0.606 nan 8.300 nan 0.000 0.570 192 S N 3.830 119.618 115.700 0.146 0.000 2.614 192 S HA 0.252 4.720 4.470 -0.005 0.000 0.265 192 S C 1.466 176.131 174.600 0.108 0.000 1.303 192 S CA -0.727 57.539 58.200 0.111 0.000 1.000 192 S CB 1.002 64.247 63.200 0.076 0.000 0.935 192 S HN 0.781 nan 8.310 nan 0.000 0.551 193 R N 0.766 121.308 120.500 0.068 0.000 2.096 193 R HA -0.176 4.161 4.340 -0.005 0.000 0.240 193 R C 2.165 178.500 176.300 0.058 0.000 1.139 193 R CA 2.124 58.255 56.100 0.050 0.000 0.952 193 R CB -0.507 29.812 30.300 0.031 0.000 0.854 193 R HN 0.893 nan 8.270 nan 0.000 0.436 194 E N 0.064 120.299 120.200 0.057 0.000 2.038 194 E HA -0.238 4.109 4.350 -0.005 0.000 0.195 194 E C 1.973 178.619 176.600 0.078 0.000 1.000 194 E CA 1.866 58.299 56.400 0.056 0.000 0.803 194 E CB -0.032 29.696 29.700 0.047 0.000 0.750 194 E HN 0.508 nan 8.360 nan 0.000 0.448 195 E N 0.360 120.624 120.200 0.107 0.000 2.110 195 E HA -0.177 4.170 4.350 -0.005 0.000 0.193 195 E C 2.222 178.940 176.600 0.197 0.000 0.988 195 E CA 0.774 57.275 56.400 0.168 0.000 0.804 195 E CB -0.028 29.795 29.700 0.206 0.000 0.745 195 E HN 0.245 nan 8.360 nan 0.000 0.458 196 L N 0.687 122.010 121.223 0.165 0.000 2.093 196 L HA -0.160 4.177 4.340 -0.005 0.000 0.208 196 L C 2.254 179.161 176.870 0.062 0.000 1.085 196 L CA 1.070 55.971 54.840 0.101 0.000 0.755 196 L CB -0.322 41.771 42.059 0.058 0.000 0.904 196 L HN 0.127 nan 8.230 nan 0.000 0.435 197 E N 0.128 120.361 120.200 0.055 0.000 2.110 197 E HA -0.254 4.094 4.350 -0.005 0.000 0.193 197 E C 2.080 178.698 176.600 0.031 0.000 0.988 197 E CA 1.031 57.452 56.400 0.034 0.000 0.804 197 E CB -0.095 29.622 29.700 0.029 0.000 0.745 197 E HN 0.271 nan 8.360 nan 0.000 0.458 198 L N 0.565 121.818 121.223 0.050 0.000 2.017 198 L HA -0.168 4.169 4.340 -0.005 0.000 0.208 198 L C 2.192 179.085 176.870 0.037 0.000 1.073 198 L CA 1.474 56.341 54.840 0.045 0.000 0.745 198 L CB -0.412 41.691 42.059 0.074 0.000 0.894 198 L HN -0.068 nan 8.230 nan 0.000 0.432 199 V N 0.398 120.356 119.914 0.073 0.000 2.295 199 V HA -0.304 3.813 4.120 -0.005 0.000 0.246 199 V C 2.860 178.974 176.094 0.034 0.000 1.049 199 V CA 1.732 64.080 62.300 0.080 0.000 1.024 199 V CB -1.518 30.353 31.823 0.079 0.000 0.648 199 V HN 0.641 nan 8.190 nan 0.000 0.447 200 A N 0.796 123.628 122.820 0.019 0.000 1.908 200 A HA -0.243 4.074 4.320 -0.005 0.000 0.218 200 A C 2.586 180.158 177.584 -0.020 0.000 1.181 200 A CA 2.521 54.560 52.037 0.004 0.000 0.627 200 A CB -0.875 18.129 19.000 0.008 0.000 0.818 200 A HN 0.703 nan 8.150 nan 0.000 0.445 201 S N 0.024 115.705 115.700 -0.031 0.000 2.368 201 S HA -0.135 4.332 4.470 -0.005 0.000 0.225 201 S C 1.896 176.426 174.600 -0.117 0.000 1.030 201 S CA 1.633 59.797 58.200 -0.059 0.000 0.999 201 S CB -0.743 62.429 63.200 -0.048 0.000 0.844 201 S HN 0.428 nan 8.310 nan 0.000 0.459 202 L N 0.570 121.682 121.223 -0.185 0.000 2.109 202 L HA -0.016 4.321 4.340 -0.005 0.000 0.207 202 L C 2.915 179.576 176.870 -0.348 0.000 1.086 202 L CA 0.814 55.407 54.840 -0.413 0.000 0.760 202 L CB -0.723 40.832 42.059 -0.839 0.000 0.910 202 L HN 0.439 nan 8.230 nan 0.000 0.437 203 C N -0.453 118.777 119.300 -0.116 0.000 2.425 203 C HA -0.161 4.297 4.460 -0.005 0.000 0.277 203 C C 2.859 177.868 174.990 0.031 0.000 1.280 203 C CA 0.733 59.793 59.018 0.070 0.000 1.744 203 C CB -0.722 27.069 27.740 0.085 0.000 1.989 203 C HN 0.538 nan 8.230 nan 0.000 0.491 204 Q N -0.162 119.625 119.800 -0.022 0.000 2.083 204 Q HA -0.220 4.117 4.340 -0.005 0.000 0.198 204 Q C 2.340 178.303 176.000 -0.061 0.000 0.969 204 Q CA 1.225 57.011 55.803 -0.028 0.000 0.838 204 Q CB -0.304 28.414 28.738 -0.033 0.000 0.900 204 Q HN 0.711 nan 8.270 nan 0.000 0.436 205 Q N 0.054 119.779 119.800 -0.124 0.000 2.084 205 Q HA -0.187 4.151 4.340 -0.005 0.000 0.202 205 Q C 1.214 177.046 176.000 -0.281 0.000 0.978 205 Q CA 1.185 56.847 55.803 -0.235 0.000 0.844 205 Q CB 0.184 28.711 28.738 -0.353 0.000 0.898 205 Q HN 0.529 nan 8.270 nan 0.000 0.426 206 H N -0.468 118.560 119.070 -0.069 0.000 2.586 206 H HA 0.057 4.610 4.556 -0.004 0.000 0.273 206 H C -0.285 175.071 175.328 0.046 0.000 0.997 206 H CA 0.515 56.572 56.048 0.015 0.000 1.177 206 H CB 0.502 30.332 29.762 0.114 0.000 1.471 206 H HN 0.330 nan 8.280 nan 0.000 0.538 207 D N 1.199 121.662 120.400 0.106 0.000 2.828 207 D HA -0.164 4.473 4.640 -0.005 0.000 0.241 207 D C -0.904 175.452 176.300 0.094 0.000 1.142 207 D CA 0.235 54.279 54.000 0.074 0.000 0.755 207 D CB -1.284 39.543 40.800 0.045 0.000 1.014 207 D HN 0.025 nan 8.370 nan 0.000 0.420 208 V N 1.148 121.133 119.914 0.118 0.000 2.715 208 V HA 0.541 4.658 4.120 -0.005 0.000 0.310 208 V C 0.656 176.771 176.094 0.035 0.000 1.054 208 V CA -0.971 61.392 62.300 0.105 0.000 0.928 208 V CB 2.280 34.253 31.823 0.251 0.000 1.007 208 V HN 0.093 nan 8.190 nan 0.000 0.437 209 V N 2.859 122.755 119.914 -0.030 0.000 2.498 209 V HA 0.213 4.331 4.120 -0.005 0.000 0.279 209 V C 0.200 176.229 176.094 -0.109 0.000 1.048 209 V CA -0.348 61.900 62.300 -0.087 0.000 0.967 209 V CB 1.379 33.118 31.823 -0.140 0.000 0.988 209 V HN 1.025 nan 8.190 nan 0.000 0.473 210 C N 7.584 126.815 119.300 -0.115 0.000 2.246 210 C HA 0.546 5.003 4.460 -0.005 0.000 0.329 210 C C 0.162 175.032 174.990 -0.200 0.000 1.221 210 C CA -0.756 58.182 59.018 -0.134 0.000 1.697 210 C CB -1.385 26.301 27.740 -0.091 0.000 2.312 210 C HN 0.774 nan 8.230 nan 0.000 0.509 211 I N 5.978 126.392 120.570 -0.259 0.000 2.301 211 I HA 0.203 4.370 4.170 -0.005 0.000 0.292 211 I C 0.729 176.675 176.117 -0.286 0.000 1.046 211 I CA 0.533 61.642 61.300 -0.318 0.000 1.282 211 I CB 1.144 38.864 38.000 -0.465 0.000 1.409 211 I HN 0.608 nan 8.210 nan 0.000 0.484 212 T N 4.746 119.162 114.554 -0.230 0.000 2.788 212 T HA 0.139 4.486 4.350 -0.005 0.000 0.296 212 T C -0.504 174.097 174.700 -0.166 0.000 1.009 212 T CA -0.634 61.352 62.100 -0.189 0.000 0.949 212 T CB 0.419 69.201 68.868 -0.145 0.000 0.946 212 T HN 0.464 nan 8.240 nan 0.000 0.453 213 D N 4.241 124.550 120.400 -0.152 0.000 2.411 213 D HA 0.180 4.818 4.640 -0.005 0.000 0.225 213 D C 0.356 176.595 176.300 -0.102 0.000 1.156 213 D CA -0.237 53.690 54.000 -0.122 0.000 0.874 213 D CB 0.805 41.590 40.800 -0.025 0.000 1.034 213 D HN 0.645 nan 8.370 nan 0.000 0.502 214 E N 2.696 122.814 120.200 -0.137 0.000 2.609 214 E HA 0.039 4.386 4.350 -0.005 0.000 0.208 214 E C 1.794 178.244 176.600 -0.250 0.000 1.013 214 E CA -0.087 56.248 56.400 -0.109 0.000 1.093 214 E CB 0.810 30.509 29.700 -0.001 0.000 1.129 214 E HN 0.432 nan 8.360 nan 0.000 0.450 215 V N -1.660 118.044 119.914 -0.349 0.000 2.469 215 V HA -0.261 3.856 4.120 -0.005 0.000 0.251 215 V C 1.319 177.076 176.094 -0.563 0.000 1.064 215 V CA 1.394 63.385 62.300 -0.516 0.000 1.066 215 V CB -0.777 30.633 31.823 -0.689 0.000 0.667 215 V HN 0.293 nan 8.190 nan 0.000 0.461 216 Y N 0.869 121.029 120.300 -0.233 0.000 2.495 216 Y HA 0.276 4.822 4.550 -0.005 0.000 0.293 216 Y C 2.340 178.053 175.900 -0.312 0.000 1.186 216 Y CA 0.156 58.117 58.100 -0.233 0.000 1.266 216 Y CB -0.729 37.610 38.460 -0.203 0.000 1.101 216 Y HN 0.371 nan 8.280 nan 0.000 0.517 217 Q N -0.128 119.395 119.800 -0.461 0.000 2.182 217 Q HA -0.275 4.062 4.340 -0.005 0.000 0.213 217 Q C 0.941 176.449 176.000 -0.820 0.000 1.000 217 Q CA 2.995 58.170 55.803 -1.047 0.000 0.889 217 Q CB -0.271 27.730 28.738 -1.228 0.000 0.932 217 Q HN 0.672 nan 8.270 nan 0.000 0.415 218 W N -0.873 120.317 121.300 -0.185 0.000 2.863 218 W HA 0.165 4.822 4.660 -0.005 0.000 0.258 218 W C 0.317 176.802 176.519 -0.058 0.000 1.298 218 W CA -0.542 56.722 57.345 -0.135 0.000 1.451 218 W CB 0.421 29.710 29.460 -0.286 0.000 1.107 218 W HN 0.065 nan 8.180 nan 0.000 0.641 219 M N 2.342 121.989 119.600 0.077 0.000 3.176 219 M HA 0.238 4.715 4.480 -0.005 0.000 0.284 219 M C -0.265 175.767 176.300 -0.446 0.000 1.392 219 M CA -0.438 54.825 55.300 -0.062 0.000 1.520 219 M CB -1.297 31.379 32.600 0.127 0.000 1.100 219 M HN -0.191 nan 8.290 nan 0.000 0.555 220 V N 0.061 119.681 119.914 -0.490 0.000 2.823 220 V HA 0.783 4.900 4.120 -0.005 0.000 0.312 220 V C -1.353 174.441 176.094 -0.501 0.000 1.072 220 V CA -0.827 61.175 62.300 -0.497 0.000 0.937 220 V CB 2.193 33.959 31.823 -0.095 0.000 1.013 220 V HN 0.505 nan 8.190 nan 0.000 0.430 221 Y N 0.226 120.594 120.300 0.114 0.000 2.633 221 Y HA 0.637 5.184 4.550 -0.005 0.000 0.339 221 Y C 0.480 176.475 175.900 0.158 0.000 1.045 221 Y CA -1.028 57.126 58.100 0.090 0.000 1.098 221 Y CB 0.935 39.410 38.460 0.025 0.000 1.296 221 Y HN 0.796 nan 8.280 nan 0.000 0.494 222 D N 0.380 120.963 120.400 0.304 0.000 2.811 222 D HA -0.172 4.465 4.640 -0.005 0.000 0.231 222 D C 1.258 177.681 176.300 0.205 0.000 1.157 222 D CA 1.850 55.995 54.000 0.243 0.000 0.716 222 D CB -1.311 39.657 40.800 0.280 0.000 1.077 222 D HN 1.136 nan 8.370 nan 0.000 0.428 223 G N -0.750 108.139 108.800 0.147 0.000 2.189 223 G HA2 -0.364 3.593 3.960 -0.005 0.000 0.267 223 G HA3 -0.364 3.593 3.960 -0.005 0.000 0.267 223 G C 0.254 175.159 174.900 0.009 0.000 0.975 223 G CA 0.506 45.641 45.100 0.057 0.000 0.644 223 G HN 0.684 nan 8.290 nan 0.000 0.537 224 H N 0.826 119.931 119.070 0.058 0.000 2.815 224 H HA 0.271 4.825 4.556 -0.004 0.000 0.350 224 H C 0.317 175.675 175.328 0.049 0.000 1.080 224 H CA 0.408 56.487 56.048 0.050 0.000 1.433 224 H CB 0.687 30.480 29.762 0.051 0.000 1.432 224 H HN 0.271 nan 8.280 nan 0.000 0.592 225 Q N 2.061 121.937 119.800 0.128 0.000 2.282 225 Q HA 0.097 4.434 4.340 -0.005 0.000 0.260 225 Q C -0.327 175.745 176.000 0.119 0.000 0.964 225 Q CA -0.773 55.094 55.803 0.106 0.000 0.880 225 Q CB 1.766 30.541 28.738 0.063 0.000 1.286 225 Q HN 0.602 nan 8.270 nan 0.000 0.445 226 H N 2.178 121.256 119.070 0.013 0.000 2.899 226 H HA 0.296 4.850 4.556 -0.005 0.000 0.303 226 H C -0.761 174.564 175.328 -0.006 0.000 1.042 226 H CA 0.229 56.265 56.048 -0.020 0.000 1.479 226 H CB 0.043 29.731 29.762 -0.123 0.000 1.493 226 H HN 0.447 nan 8.280 nan 0.000 0.534 227 I N 4.389 124.692 120.570 -0.445 0.000 2.378 227 I HA 0.168 4.335 4.170 -0.005 0.000 0.291 227 I C -0.113 175.708 176.117 -0.493 0.000 0.992 227 I CA -0.554 60.551 61.300 -0.325 0.000 1.154 227 I CB 1.754 39.681 38.000 -0.121 0.000 1.315 227 I HN 0.539 nan 8.210 nan 0.000 0.448 228 S N 5.886 121.409 115.700 -0.295 0.000 2.489 228 S HA 0.280 4.747 4.470 -0.005 0.000 0.277 228 S C 1.246 175.807 174.600 -0.065 0.000 1.230 228 S CA -0.484 57.630 58.200 -0.144 0.000 1.053 228 S CB 1.140 64.357 63.200 0.028 0.000 0.955 228 S HN 0.610 nan 8.310 nan 0.000 0.488 229 I N 3.225 123.756 120.570 -0.065 0.000 2.423 229 I HA -0.234 3.933 4.170 -0.005 0.000 0.254 229 I C 2.167 178.294 176.117 0.017 0.000 1.151 229 I CA 1.087 62.368 61.300 -0.032 0.000 1.421 229 I CB -0.164 37.804 38.000 -0.054 0.000 1.079 229 I HN 0.793 nan 8.210 nan 0.000 0.431 230 A N -0.173 122.677 122.820 0.050 0.000 2.121 230 A HA -0.169 4.148 4.320 -0.005 0.000 0.218 230 A C 2.331 180.020 177.584 0.176 0.000 1.154 230 A CA 1.523 53.645 52.037 0.141 0.000 0.679 230 A CB -0.665 18.466 19.000 0.219 0.000 0.795 230 A HN 0.602 nan 8.150 nan 0.000 0.458 231 S N -1.182 114.575 115.700 0.095 0.000 2.527 231 S HA 0.214 4.682 4.470 -0.005 0.000 0.222 231 S C 0.445 175.070 174.600 0.042 0.000 0.985 231 S CA -0.223 58.012 58.200 0.058 0.000 0.921 231 S CB -0.458 62.759 63.200 0.028 0.000 0.772 231 S HN 0.161 nan 8.310 nan 0.000 0.529 232 L N 2.615 123.864 121.223 0.043 0.000 2.452 232 L HA 0.433 4.771 4.340 -0.005 0.000 0.267 232 L C -2.344 174.551 176.870 0.042 0.000 1.188 232 L CA -1.911 52.948 54.840 0.031 0.000 0.821 232 L CB -0.401 41.672 42.059 0.023 0.000 1.102 232 L HN 0.007 nan 8.230 nan 0.000 0.470 233 P HA 0.142 nan 4.420 nan 0.000 0.261 233 P C 0.677 178.000 177.300 0.038 0.000 1.183 233 P CA 0.893 64.011 63.100 0.029 0.000 0.761 233 P CB 0.476 32.185 31.700 0.015 0.000 0.785 234 G N 3.036 111.869 108.800 0.055 0.000 2.184 234 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.264 234 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.264 234 G C 0.895 175.839 174.900 0.073 0.000 0.975 234 G CA 0.130 45.266 45.100 0.059 0.000 0.642 234 G HN 0.398 nan 8.290 nan 0.000 0.536 235 M N -0.774 118.880 119.600 0.091 0.000 2.435 235 M HA 0.230 4.707 4.480 -0.005 0.000 0.265 235 M C 2.053 178.418 176.300 0.109 0.000 1.104 235 M CA 0.413 55.758 55.300 0.076 0.000 1.140 235 M CB -0.984 31.649 32.600 0.055 0.000 1.372 235 M HN 0.589 nan 8.290 nan 0.000 0.456 236 W N 2.259 123.556 121.300 -0.005 0.000 2.342 236 W HA -0.195 4.462 4.660 -0.004 0.000 0.297 236 W C 1.014 177.541 176.519 0.013 0.000 1.213 236 W CA 1.284 58.626 57.345 -0.004 0.000 1.251 236 W CB -0.047 29.412 29.460 -0.002 0.000 1.136 236 W HN 0.163 nan 8.180 nan 0.000 0.526 237 E N 0.436 120.665 120.200 0.049 0.000 2.516 237 E HA -0.137 4.210 4.350 -0.005 0.000 0.199 237 E C 1.326 177.924 176.600 -0.003 0.000 1.069 237 E CA 0.908 57.319 56.400 0.019 0.000 0.876 237 E CB -0.090 29.689 29.700 0.132 0.000 0.843 237 E HN 0.615 nan 8.360 nan 0.000 0.530 238 R N -1.295 119.152 120.500 -0.087 0.000 2.563 238 R HA 0.252 4.589 4.340 -0.005 0.000 0.443 238 R C -0.235 175.975 176.300 -0.151 0.000 0.956 238 R CA -0.228 55.820 56.100 -0.088 0.000 1.141 238 R CB 0.190 30.480 30.300 -0.017 0.000 1.553 238 R HN -0.232 nan 8.270 nan 0.000 0.577 239 T N 1.454 115.866 114.554 -0.235 0.000 2.876 239 T HA 0.487 4.835 4.350 -0.005 0.000 0.289 239 T C -0.805 173.703 174.700 -0.320 0.000 1.014 239 T CA -0.559 61.407 62.100 -0.224 0.000 0.986 239 T CB 2.224 71.012 68.868 -0.133 0.000 1.021 239 T HN 0.084 nan 8.240 nan 0.000 0.458 240 L N 2.573 123.633 121.223 -0.271 0.000 2.305 240 L HA 0.520 4.857 4.340 -0.005 0.000 0.284 240 L C 0.015 176.763 176.870 -0.203 0.000 1.013 240 L CA -0.691 53.988 54.840 -0.269 0.000 0.819 240 L CB 1.720 43.613 42.059 -0.276 0.000 1.227 240 L HN 0.599 nan 8.230 nan 0.000 0.417 241 T N 4.512 118.975 114.554 -0.152 0.000 2.758 241 T HA 0.597 4.944 4.350 -0.005 0.000 0.285 241 T C -0.132 174.500 174.700 -0.114 0.000 0.981 241 T CA -0.225 61.817 62.100 -0.098 0.000 0.965 241 T CB 1.081 69.943 68.868 -0.010 0.000 0.927 241 T HN 0.260 nan 8.240 nan 0.000 0.448 242 I N 2.392 122.857 120.570 -0.175 0.000 2.441 242 I HA 0.685 4.852 4.170 -0.005 0.000 0.295 242 I C 0.705 176.570 176.117 -0.420 0.000 0.994 242 I CA -0.555 60.575 61.300 -0.283 0.000 1.144 242 I CB 1.921 39.775 38.000 -0.243 0.000 1.314 242 I HN 0.714 nan 8.210 nan 0.000 0.445 243 G N 2.545 110.821 108.800 -0.874 0.000 2.658 243 G HA2 0.605 4.562 3.960 -0.005 0.000 0.292 243 G HA3 0.605 4.562 3.960 -0.005 0.000 0.292 243 G C -1.659 172.417 174.900 -1.372 0.000 1.320 243 G CA -0.490 43.961 45.100 -1.081 0.000 0.933 243 G HN 0.454 nan 8.290 nan 0.000 0.476 244 S N -0.979 114.163 115.700 -0.929 0.000 2.672 244 S HA 0.551 5.018 4.470 -0.005 0.000 0.291 244 S C 1.074 175.574 174.600 -0.167 0.000 1.145 244 S CA 0.396 58.273 58.200 -0.539 0.000 1.013 244 S CB 1.364 64.359 63.200 -0.343 0.000 1.017 244 S HN 1.411 nan 8.310 nan 0.000 0.487 245 A N 4.566 127.472 122.820 0.144 0.000 1.933 245 A HA 0.267 4.584 4.320 -0.005 0.000 0.218 245 A C 1.440 179.154 177.584 0.216 0.000 1.175 245 A CA 1.363 53.700 52.037 0.498 0.000 0.628 245 A CB -1.375 18.047 19.000 0.703 0.000 0.814 245 A HN 1.084 nan 8.150 nan 0.000 0.444 249 F N 2.574 122.529 119.950 0.008 0.000 2.647 249 F HA 0.522 5.046 4.527 -0.005 0.000 0.300 249 F C 0.959 176.520 175.800 -0.399 0.000 1.106 249 F CA -0.413 57.418 58.000 -0.282 0.000 1.313 249 F CB 0.115 38.795 39.000 -0.532 0.000 1.007 249 F HN -0.013 nan 8.300 nan 0.000 0.536 250 S N 1.057 116.720 115.700 -0.062 0.000 3.631 250 S HA -0.132 4.335 4.470 -0.005 0.000 0.366 250 S C 0.373 174.832 174.600 -0.235 0.000 0.993 250 S CA 0.568 58.722 58.200 -0.076 0.000 1.167 250 S CB -1.454 61.687 63.200 -0.099 0.000 0.909 250 S HN 0.594 nan 8.310 nan 0.000 0.478 251 A N 0.309 122.925 122.820 -0.340 0.000 3.410 251 A HA 0.617 4.934 4.320 -0.005 0.000 0.276 251 A C 1.138 178.507 177.584 -0.358 0.000 0.995 251 A CA 0.319 51.995 52.037 -0.603 0.000 0.934 251 A CB 0.020 18.043 19.000 -1.629 0.000 1.191 251 A HN 0.743 nan 8.150 nan 0.000 0.511 252 T N -2.634 111.838 114.554 -0.137 0.000 2.881 252 T HA -0.085 4.262 4.350 -0.005 0.000 0.270 252 T C 1.749 176.438 174.700 -0.018 0.000 1.068 252 T CA 1.865 63.935 62.100 -0.049 0.000 1.131 252 T CB -0.265 68.588 68.868 -0.024 0.000 0.871 252 T HN 0.749 nan 8.240 nan 0.000 0.479 253 G N -0.538 108.263 108.800 0.001 0.000 2.679 253 G HA2 0.004 3.961 3.960 -0.005 0.000 0.212 253 G HA3 0.004 3.961 3.960 -0.005 0.000 0.212 253 G C 0.961 176.057 174.900 0.328 0.000 1.137 253 G CA -0.042 45.123 45.100 0.107 0.000 0.787 253 G HN 0.500 nan 8.290 nan 0.000 0.534 254 W N 0.239 121.570 121.300 0.052 0.000 2.476 254 W HA 0.221 4.877 4.660 -0.006 0.000 0.281 254 W C 0.928 177.477 176.519 0.050 0.000 1.230 254 W CA -0.106 57.279 57.345 0.068 0.000 1.287 254 W CB 0.115 29.594 29.460 0.033 0.000 1.108 254 W HN 0.026 nan 8.180 nan 0.000 0.567 255 K N 0.061 120.624 120.400 0.271 0.000 3.451 255 K HA -0.164 4.153 4.320 -0.005 0.000 0.273 255 K C -0.796 175.917 176.600 0.187 0.000 0.944 255 K CA 0.509 56.897 56.287 0.168 0.000 0.734 255 K CB -2.143 30.426 32.500 0.115 0.000 1.437 255 K HN -0.002 nan 8.250 nan 0.000 0.454 256 V N -0.267 119.789 119.914 0.237 0.000 2.540 256 V HA 0.795 4.912 4.120 -0.005 0.000 0.302 256 V C 0.986 177.218 176.094 0.231 0.000 1.035 256 V CA -0.164 62.294 62.300 0.263 0.000 0.873 256 V CB 2.180 34.205 31.823 0.336 0.000 0.992 256 V HN 0.547 nan 8.190 nan 0.000 0.428 257 G N 2.974 111.882 108.800 0.179 0.000 3.022 257 G HA2 0.854 4.811 3.960 -0.005 0.000 0.284 257 G HA3 0.854 4.811 3.960 -0.005 0.000 0.284 257 G C -1.898 173.100 174.900 0.163 0.000 1.375 257 G CA -0.624 44.429 45.100 -0.077 0.000 0.902 257 G HN 0.970 nan 8.290 nan 0.000 0.538 258 W N -1.788 119.540 121.300 0.047 0.000 3.146 258 W HA 0.698 5.356 4.660 -0.004 0.000 0.319 258 W C -1.667 174.816 176.519 -0.061 0.000 1.258 258 W CA -1.361 55.983 57.345 -0.003 0.000 1.189 258 W CB 1.100 30.554 29.460 -0.010 0.000 1.412 258 W HN 0.408 nan 8.180 nan 0.000 0.567 259 V N 2.533 122.538 119.914 0.152 0.000 2.604 259 V HA 0.613 4.730 4.120 -0.005 0.000 0.305 259 V C -0.305 175.834 176.094 0.075 0.000 1.043 259 V CA -1.154 61.166 62.300 0.033 0.000 0.888 259 V CB 1.391 33.176 31.823 -0.062 0.000 0.995 259 V HN 0.590 nan 8.190 nan 0.000 0.429 260 L N 3.737 124.984 121.223 0.040 0.000 2.341 260 L HA 1.013 5.351 4.340 -0.005 0.000 0.278 260 L C 0.450 177.232 176.870 -0.147 0.000 1.005 260 L CA -0.183 54.685 54.840 0.047 0.000 0.818 260 L CB 1.866 44.016 42.059 0.151 0.000 1.259 260 L HN 0.891 nan 8.230 nan 0.000 0.418 261 G N 2.423 111.054 108.800 -0.282 0.000 2.349 261 G HA2 0.423 4.380 3.960 -0.005 0.000 0.294 261 G HA3 0.423 4.380 3.960 -0.005 0.000 0.294 261 G C -3.337 171.096 174.900 -0.778 0.000 1.380 261 G CA -0.657 43.960 45.100 -0.805 0.000 0.811 261 G HN 0.262 nan 8.290 nan 0.000 0.519 262 P HA 0.220 nan 4.420 nan 0.000 0.274 262 P C 0.013 177.148 177.300 -0.276 0.000 1.231 262 P CA 0.040 62.865 63.100 -0.459 0.000 0.790 262 P CB 1.939 33.362 31.700 -0.461 0.000 0.951 263 D N 0.809 121.167 120.400 -0.071 0.000 2.149 263 D HA -0.252 4.385 4.640 -0.005 0.000 0.198 263 D C 1.723 177.929 176.300 -0.157 0.000 0.990 263 D CA 1.436 55.376 54.000 -0.100 0.000 0.839 263 D CB -0.348 40.438 40.800 -0.022 0.000 0.948 263 D HN 0.531 nan 8.370 nan 0.000 0.460 264 H N -0.261 118.728 119.070 -0.135 0.000 2.521 264 H HA -0.027 4.527 4.556 -0.004 0.000 0.286 264 H C 1.916 177.163 175.328 -0.135 0.000 1.034 264 H CA 0.931 56.899 56.048 -0.132 0.000 1.278 264 H CB -0.269 29.449 29.762 -0.073 0.000 1.386 264 H HN 0.323 nan 8.280 nan 0.000 0.567 265 I N 0.130 120.287 120.570 -0.687 0.000 2.729 265 I HA -0.102 4.065 4.170 -0.005 0.000 0.256 265 I C 2.329 178.262 176.117 -0.306 0.000 1.115 265 I CA 0.100 61.140 61.300 -0.433 0.000 1.446 265 I CB -0.102 37.587 38.000 -0.518 0.000 1.176 265 I HN 0.022 nan 8.210 nan 0.000 0.446 266 M N 1.859 121.253 119.600 -0.345 0.000 2.202 266 M HA -0.203 4.274 4.480 -0.005 0.000 0.262 266 M C 2.297 178.409 176.300 -0.314 0.000 1.063 266 M CA 1.761 56.886 55.300 -0.292 0.000 1.097 266 M CB -1.062 31.376 32.600 -0.270 0.000 1.382 266 M HN 0.335 nan 8.290 nan 0.000 0.413 267 K N -0.848 119.326 120.400 -0.376 0.000 2.152 267 K HA -0.203 4.115 4.320 -0.005 0.000 0.206 267 K C 1.608 177.975 176.600 -0.388 0.000 1.048 267 K CA 1.502 57.538 56.287 -0.419 0.000 0.933 267 K CB -0.610 31.630 32.500 -0.432 0.000 0.721 267 K HN 0.388 nan 8.250 nan 0.000 0.447 268 H N 0.598 119.577 119.070 -0.151 0.000 2.395 268 H HA 0.017 4.570 4.556 -0.005 0.000 0.299 268 H C 2.153 177.414 175.328 -0.112 0.000 1.070 268 H CA 1.094 57.071 56.048 -0.118 0.000 1.356 268 H CB -0.090 29.601 29.762 -0.119 0.000 1.401 268 H HN 0.112 nan 8.280 nan 0.000 0.524 269 L N 0.678 121.872 121.223 -0.047 0.000 2.093 269 L HA -0.100 4.238 4.340 -0.005 0.000 0.208 269 L C 2.669 179.521 176.870 -0.030 0.000 1.085 269 L CA 1.172 55.978 54.840 -0.057 0.000 0.755 269 L CB -0.381 41.616 42.059 -0.104 0.000 0.904 269 L HN 0.077 nan 8.230 nan 0.000 0.435 270 R N -1.053 119.360 120.500 -0.146 0.000 2.081 270 R HA -0.136 4.202 4.340 -0.005 0.000 0.235 270 R C 2.178 178.527 176.300 0.081 0.000 1.131 270 R CA 1.832 57.831 56.100 -0.168 0.000 0.960 270 R CB -0.886 29.000 30.300 -0.689 0.000 0.856 270 R HN 0.357 nan 8.270 nan 0.000 0.436 271 T N 0.896 115.464 114.554 0.024 0.000 2.684 271 T HA -0.123 4.224 4.350 -0.005 0.000 0.267 271 T C 2.025 176.785 174.700 0.101 0.000 1.036 271 T CA 1.485 63.633 62.100 0.080 0.000 1.148 271 T CB -0.229 68.681 68.868 0.071 0.000 0.863 271 T HN 0.006 nan 8.240 nan 0.000 0.436 272 V N 1.113 121.077 119.914 0.083 0.000 2.295 272 V HA -0.213 3.905 4.120 -0.005 0.000 0.246 272 V C 2.382 178.557 176.094 0.135 0.000 1.049 272 V CA 1.755 64.101 62.300 0.076 0.000 1.024 272 V CB -0.739 31.093 31.823 0.014 0.000 0.648 272 V HN 0.634 nan 8.190 nan 0.000 0.447 273 H N 1.040 120.165 119.070 0.092 0.000 2.319 273 H HA -0.225 4.328 4.556 -0.004 0.000 0.299 273 H C 2.452 177.839 175.328 0.097 0.000 1.092 273 H CA 2.261 58.381 56.048 0.121 0.000 1.302 273 H CB 0.037 29.894 29.762 0.159 0.000 1.373 273 H HN 0.682 nan 8.280 nan 0.000 0.497 274 Q N -0.337 119.548 119.800 0.141 0.000 2.364 274 Q HA -0.064 4.273 4.340 -0.005 0.000 0.207 274 Q C 0.734 176.813 176.000 0.132 0.000 0.970 274 Q CA 1.040 56.858 55.803 0.024 0.000 0.888 274 Q CB 0.023 28.808 28.738 0.078 0.000 0.951 274 Q HN 0.339 nan 8.270 nan 0.000 0.469 275 N N 0.359 119.118 118.700 0.099 0.000 2.251 275 N HA 0.064 4.801 4.740 -0.005 0.000 0.217 275 N C 0.362 175.920 175.510 0.079 0.000 1.124 275 N CA 0.757 53.863 53.050 0.093 0.000 0.843 275 N CB 1.262 39.800 38.487 0.085 0.000 1.024 275 N HN 0.448 nan 8.380 nan 0.000 0.501 276 S N -1.659 114.073 115.700 0.054 0.000 3.448 276 S HA 0.030 4.498 4.470 -0.005 0.000 0.254 276 S C 1.424 176.042 174.600 0.030 0.000 1.102 276 S CA 0.259 58.503 58.200 0.074 0.000 0.797 276 S CB -0.111 63.185 63.200 0.161 0.000 0.891 276 S HN -0.012 nan 8.310 nan 0.000 0.474 277 V N -3.061 116.803 119.914 -0.084 0.000 3.371 277 V HA 0.497 4.615 4.120 -0.005 0.000 0.246 277 V C 1.240 177.301 176.094 -0.054 0.000 1.303 277 V CA 0.567 62.829 62.300 -0.062 0.000 1.156 277 V CB -0.435 31.364 31.823 -0.039 0.000 0.929 277 V HN 0.466 nan 8.190 nan 0.000 0.459 278 F N 0.710 120.358 119.950 -0.503 0.000 2.560 278 F HA -0.305 4.219 4.527 -0.005 0.000 0.695 278 F C 0.816 176.342 175.800 -0.457 0.000 0.486 278 F CA 2.441 60.126 58.000 -0.524 0.000 0.722 278 F CB -0.923 37.761 39.000 -0.526 0.000 1.608 278 F HN 0.453 nan 8.300 nan 0.000 0.266 279 H N -0.461 118.716 119.070 0.179 0.000 2.524 279 H HA 0.502 5.055 4.556 -0.005 0.000 0.353 279 H C -0.392 175.057 175.328 0.202 0.000 1.136 279 H CA -0.489 55.674 56.048 0.192 0.000 1.193 279 H CB 1.284 31.184 29.762 0.230 0.000 1.558 279 H HN 0.176 nan 8.280 nan 0.000 0.515 280 C N 3.216 122.727 119.300 0.351 0.000 2.443 280 C HA 0.252 4.709 4.460 -0.005 0.000 0.369 280 C C -1.714 173.402 174.990 0.211 0.000 1.241 280 C CA -1.160 58.018 59.018 0.267 0.000 2.413 280 C CB 0.476 28.364 27.740 0.247 0.000 2.451 280 C HN 0.611 nan 8.230 nan 0.000 0.595 281 P HA 0.124 nan 4.420 nan 0.000 0.267 281 P C 0.539 177.841 177.300 0.005 0.000 1.200 281 P CA 0.428 63.572 63.100 0.073 0.000 0.772 281 P CB 0.403 32.129 31.700 0.044 0.000 0.855 282 T N 0.903 115.432 114.554 -0.042 0.000 2.770 282 T HA -0.132 4.215 4.350 -0.005 0.000 0.263 282 T C 1.612 176.108 174.700 -0.340 0.000 1.039 282 T CA 1.411 63.406 62.100 -0.175 0.000 1.142 282 T CB -0.328 68.457 68.868 -0.138 0.000 0.868 282 T HN 0.494 nan 8.240 nan 0.000 0.435 283 Q N 1.123 120.789 119.800 -0.223 0.000 2.083 283 Q HA -0.052 4.286 4.340 -0.005 0.000 0.198 283 Q C 2.751 178.477 176.000 -0.458 0.000 0.969 283 Q CA 1.542 57.209 55.803 -0.227 0.000 0.838 283 Q CB -0.199 28.538 28.738 -0.002 0.000 0.900 283 Q HN 0.618 nan 8.270 nan 0.000 0.436 284 S N 0.698 116.053 115.700 -0.575 0.000 2.382 284 S HA -0.235 4.232 4.470 -0.005 0.000 0.228 284 S C 1.900 176.171 174.600 -0.548 0.000 1.027 284 S CA 1.069 58.652 58.200 -1.028 0.000 0.991 284 S CB -0.320 62.450 63.200 -0.717 0.000 0.823 284 S HN 0.324 nan 8.310 nan 0.000 0.469 285 Q N 1.314 120.944 119.800 -0.283 0.000 2.084 285 Q HA -0.033 4.304 4.340 -0.005 0.000 0.202 285 Q C 2.666 178.614 176.000 -0.086 0.000 0.978 285 Q CA 1.465 57.218 55.803 -0.084 0.000 0.844 285 Q CB -0.613 28.130 28.738 0.007 0.000 0.898 285 Q HN 0.778 nan 8.270 nan 0.000 0.426 286 A N 1.233 123.835 122.820 -0.364 0.000 1.908 286 A HA -0.176 4.141 4.320 -0.005 0.000 0.218 286 A C 2.315 179.840 177.584 -0.098 0.000 1.181 286 A CA 1.739 53.661 52.037 -0.192 0.000 0.627 286 A CB -0.800 18.003 19.000 -0.329 0.000 0.818 286 A HN 0.415 nan 8.150 nan 0.000 0.445 287 A N -0.593 122.045 122.820 -0.304 0.000 1.877 287 A HA 0.003 4.320 4.320 -0.005 0.000 0.216 287 A C 2.230 179.731 177.584 -0.140 0.000 1.186 287 A CA 1.805 53.641 52.037 -0.335 0.000 0.620 287 A CB -0.973 17.488 19.000 -0.897 0.000 0.822 287 A HN 0.426 nan 8.150 nan 0.000 0.443 288 V N -0.014 119.875 119.914 -0.042 0.000 2.343 288 V HA -0.260 3.857 4.120 -0.005 0.000 0.247 288 V C 3.050 179.272 176.094 0.213 0.000 1.051 288 V CA 1.933 64.345 62.300 0.186 0.000 1.036 288 V CB -1.371 30.700 31.823 0.414 0.000 0.654 288 V HN 0.620 nan 8.190 nan 0.000 0.451 289 A N -0.179 122.765 122.820 0.206 0.000 1.883 289 A HA -0.310 4.007 4.320 -0.005 0.000 0.217 289 A C 2.304 179.968 177.584 0.134 0.000 1.186 289 A CA 2.175 54.338 52.037 0.210 0.000 0.624 289 A CB -0.595 18.537 19.000 0.219 0.000 0.822 289 A HN 0.633 nan 8.150 nan 0.000 0.444 290 E N -0.139 120.108 120.200 0.078 0.000 2.110 290 E HA -0.153 4.194 4.350 -0.005 0.000 0.193 290 E C 2.088 178.684 176.600 -0.008 0.000 0.988 290 E CA 1.403 57.830 56.400 0.046 0.000 0.804 290 E CB -0.085 29.654 29.700 0.065 0.000 0.745 290 E HN 0.581 nan 8.360 nan 0.000 0.458 291 S N -0.114 115.514 115.700 -0.119 0.000 2.368 291 S HA -0.093 4.374 4.470 -0.005 0.000 0.224 291 S C 1.515 175.957 174.600 -0.265 0.000 1.029 291 S CA 0.838 58.844 58.200 -0.324 0.000 0.988 291 S CB -0.306 62.181 63.200 -1.187 0.000 0.838 291 S HN 0.270 nan 8.310 nan 0.000 0.462 292 F N 2.153 122.064 119.950 -0.065 0.000 2.234 292 F HA 0.001 4.525 4.527 -0.005 0.000 0.299 292 F C 2.484 178.145 175.800 -0.232 0.000 1.087 292 F CA 0.704 58.645 58.000 -0.098 0.000 1.340 292 F CB -0.356 38.577 39.000 -0.112 0.000 1.031 292 F HN 0.113 nan 8.300 nan 0.000 0.500 293 E N -0.102 120.121 120.200 0.039 0.000 2.077 293 E HA -0.214 4.133 4.350 -0.005 0.000 0.193 293 E C 2.451 179.002 176.600 -0.082 0.000 0.989 293 E CA 0.649 57.041 56.400 -0.013 0.000 0.800 293 E CB -0.428 29.274 29.700 0.004 0.000 0.746 293 E HN 0.238 nan 8.360 nan 0.000 0.452 294 R N 1.044 121.450 120.500 -0.157 0.000 2.083 294 R HA -0.152 4.185 4.340 -0.005 0.000 0.237 294 R C 1.836 177.921 176.300 -0.357 0.000 1.137 294 R CA 1.252 57.170 56.100 -0.303 0.000 0.951 294 R CB -0.058 29.919 30.300 -0.539 0.000 0.851 294 R HN 0.111 nan 8.270 nan 0.000 0.434 295 E N 0.384 120.342 120.200 -0.404 0.000 2.208 295 E HA -0.174 4.174 4.350 -0.005 0.000 0.193 295 E C 1.853 178.406 176.600 -0.079 0.000 0.988 295 E CA 0.669 56.807 56.400 -0.437 0.000 0.828 295 E CB -0.094 29.089 29.700 -0.863 0.000 0.763 295 E HN 0.477 nan 8.360 nan 0.000 0.478 296 Q N 0.347 120.131 119.800 -0.025 0.000 2.079 296 Q HA -0.135 4.202 4.340 -0.005 0.000 0.200 296 Q C 2.278 178.386 176.000 0.181 0.000 0.974 296 Q CA 0.796 56.744 55.803 0.242 0.000 0.840 296 Q CB -0.057 28.807 28.738 0.211 0.000 0.898 296 Q HN 0.157 nan 8.270 nan 0.000 0.430 297 L N 0.434 121.689 121.223 0.054 0.000 2.079 297 L HA -0.133 4.204 4.340 -0.005 0.000 0.210 297 L C 1.533 178.430 176.870 0.045 0.000 1.081 297 L CA 1.627 56.487 54.840 0.033 0.000 0.752 297 L CB -0.065 41.980 42.059 -0.024 0.000 0.896 297 L HN 0.273 nan 8.230 nan 0.000 0.433 298 L N -1.182 120.049 121.223 0.015 0.000 2.741 298 L HA 0.117 4.454 4.340 -0.005 0.000 0.237 298 L C 0.098 177.016 176.870 0.080 0.000 1.178 298 L CA -0.687 54.154 54.840 0.002 0.000 0.973 298 L CB -0.454 41.546 42.059 -0.098 0.000 1.255 298 L HN 0.056 nan 8.230 nan 0.000 0.498 299 F N 2.001 121.975 119.950 0.040 0.000 2.612 299 F HA -0.045 4.479 4.527 -0.005 0.000 0.389 299 F C 1.496 177.353 175.800 0.096 0.000 1.055 299 F CA 0.358 58.426 58.000 0.115 0.000 1.232 299 F CB 0.014 39.127 39.000 0.188 0.000 1.044 299 F HN 0.166 nan 8.300 nan 0.000 0.560 300 R N 1.511 121.645 120.500 -0.609 0.000 4.010 300 R HA -0.266 4.071 4.340 -0.005 0.000 0.409 300 R C -0.076 176.130 176.300 -0.157 0.000 1.120 300 R CA 1.303 57.133 56.100 -0.449 0.000 1.244 300 R CB -1.427 28.564 30.300 -0.515 0.000 1.799 300 R HN 0.752 nan 8.270 nan 0.000 0.559 301 Q N 0.259 120.007 119.800 -0.086 0.000 2.293 301 Q HA 0.122 4.460 4.340 -0.005 0.000 0.251 301 Q C -1.657 174.329 176.000 -0.025 0.000 0.930 301 Q CA -1.828 53.953 55.803 -0.037 0.000 0.893 301 Q CB 0.842 29.569 28.738 -0.018 0.000 1.215 301 Q HN -0.128 nan 8.270 nan 0.000 0.425 302 P HA -0.241 nan 4.420 nan 0.000 0.217 302 P C 0.937 178.247 177.300 0.016 0.000 1.148 302 P CA 1.583 64.687 63.100 0.007 0.000 0.834 302 P CB 0.175 31.881 31.700 0.009 0.000 0.783 303 S N -2.190 113.513 115.700 0.005 0.000 2.593 303 S HA 0.055 4.522 4.470 -0.005 0.000 0.217 303 S C 0.885 175.485 174.600 -0.000 0.000 0.966 303 S CA -0.232 57.973 58.200 0.009 0.000 0.914 303 S CB -1.035 62.163 63.200 -0.005 0.000 0.776 303 S HN 0.184 nan 8.310 nan 0.000 0.523 304 S N 0.616 116.304 115.700 -0.019 0.000 2.576 304 S HA 0.289 4.757 4.470 -0.005 0.000 0.276 304 S C 0.548 175.177 174.600 0.049 0.000 1.339 304 S CA -0.650 57.514 58.200 -0.061 0.000 1.039 304 S CB 0.247 63.392 63.200 -0.092 0.000 0.902 304 S HN 0.302 nan 8.310 nan 0.000 0.516 305 Y N 2.390 122.626 120.300 -0.107 0.000 2.181 305 Y HA -0.073 4.474 4.550 -0.005 0.000 0.288 305 Y C 1.453 177.513 175.900 0.267 0.000 1.146 305 Y CA 1.406 59.573 58.100 0.112 0.000 1.164 305 Y CB -0.430 38.158 38.460 0.213 0.000 0.982 305 Y HN 0.746 nan 8.280 nan 0.000 0.515 306 F N -1.523 118.468 119.950 0.069 0.000 2.451 306 F HA -0.114 4.410 4.527 -0.005 0.000 0.299 306 F C 2.194 178.043 175.800 0.081 0.000 1.101 306 F CA 0.451 58.441 58.000 -0.017 0.000 1.436 306 F CB -1.278 37.543 39.000 -0.298 0.000 1.074 306 F HN -0.048 nan 8.300 nan 0.000 0.553 307 V N -0.840 119.199 119.914 0.208 0.000 2.436 307 V HA -0.137 3.980 4.120 -0.005 0.000 0.240 307 V C 2.205 178.368 176.094 0.115 0.000 1.040 307 V CA 1.078 63.462 62.300 0.140 0.000 1.052 307 V CB -0.531 31.333 31.823 0.069 0.000 0.707 307 V HN 0.172 nan 8.190 nan 0.000 0.469 308 Q N -0.823 119.036 119.800 0.099 0.000 2.050 308 Q HA -0.197 4.141 4.340 -0.005 0.000 0.202 308 Q C 2.174 178.220 176.000 0.077 0.000 0.980 308 Q CA 2.016 57.871 55.803 0.086 0.000 0.840 308 Q CB -0.237 28.568 28.738 0.111 0.000 0.898 308 Q HN 0.594 nan 8.270 nan 0.000 0.424 309 F N 2.085 121.925 119.950 -0.185 0.000 2.084 309 F HA -0.080 4.444 4.527 -0.005 0.000 0.296 309 F C -0.973 174.822 175.800 -0.009 0.000 1.111 309 F CA 0.794 58.640 58.000 -0.258 0.000 1.224 309 F CB -1.112 37.399 39.000 -0.815 0.000 0.991 309 F HN 0.025 nan 8.300 nan 0.000 0.471 310 P HA -0.170 nan 4.420 nan 0.000 0.220 310 P C 1.311 178.684 177.300 0.121 0.000 1.148 310 P CA 1.655 64.802 63.100 0.078 0.000 0.803 310 P CB -0.231 31.568 31.700 0.165 0.000 0.782 311 Q N -0.420 119.419 119.800 0.066 0.000 2.079 311 Q HA -0.084 4.253 4.340 -0.005 0.000 0.200 311 Q C 2.320 178.304 176.000 -0.027 0.000 0.974 311 Q CA 1.627 57.457 55.803 0.045 0.000 0.840 311 Q CB -0.677 28.087 28.738 0.043 0.000 0.898 311 Q HN 0.172 nan 8.270 nan 0.000 0.430 312 A N 0.782 123.561 122.820 -0.068 0.000 1.877 312 A HA -0.182 4.135 4.320 -0.005 0.000 0.216 312 A C 2.020 179.505 177.584 -0.164 0.000 1.186 312 A CA 1.361 53.333 52.037 -0.109 0.000 0.620 312 A CB -0.349 18.591 19.000 -0.101 0.000 0.822 312 A HN 0.245 nan 8.150 nan 0.000 0.443 313 M N -0.787 118.667 119.600 -0.243 0.000 2.319 313 M HA -0.102 4.376 4.480 -0.005 0.000 0.265 313 M C 2.177 178.325 176.300 -0.254 0.000 1.068 313 M CA 1.386 56.584 55.300 -0.170 0.000 1.118 313 M CB -1.296 31.200 32.600 -0.173 0.000 1.395 313 M HN 0.683 nan 8.290 nan 0.000 0.435 314 Q N 0.563 120.189 119.800 -0.289 0.000 2.135 314 Q HA -0.162 4.175 4.340 -0.005 0.000 0.204 314 Q C 2.091 177.862 176.000 -0.381 0.000 0.981 314 Q CA 1.501 56.999 55.803 -0.508 0.000 0.856 314 Q CB 0.134 28.753 28.738 -0.197 0.000 0.902 314 Q HN 0.457 nan 8.270 nan 0.000 0.425 315 R N -0.791 119.577 120.500 -0.220 0.000 2.092 315 R HA -0.087 4.250 4.340 -0.005 0.000 0.231 315 R C 2.489 178.703 176.300 -0.143 0.000 1.119 315 R CA 1.306 57.316 56.100 -0.149 0.000 0.970 315 R CB -0.346 29.904 30.300 -0.083 0.000 0.864 315 R HN 0.365 nan 8.270 nan 0.000 0.440 316 C N 0.321 119.528 119.300 -0.156 0.000 2.429 316 C HA -0.067 4.391 4.460 -0.005 0.000 0.277 316 C C 2.709 177.533 174.990 -0.277 0.000 1.262 316 C CA 0.447 59.397 59.018 -0.114 0.000 1.733 316 C CB -0.911 26.835 27.740 0.012 0.000 2.010 316 C HN 0.491 nan 8.230 nan 0.000 0.483 317 R N 1.160 121.232 120.500 -0.714 0.000 2.096 317 R HA -0.177 4.160 4.340 -0.005 0.000 0.240 317 R C 1.636 177.607 176.300 -0.547 0.000 1.139 317 R CA 2.302 57.689 56.100 -1.188 0.000 0.952 317 R CB -0.485 28.796 30.300 -1.698 0.000 0.854 317 R HN 0.463 nan 8.270 nan 0.000 0.436 318 D N -0.879 119.293 120.400 -0.379 0.000 2.117 318 D HA -0.170 4.467 4.640 -0.005 0.000 0.197 318 D C 1.746 177.991 176.300 -0.092 0.000 0.987 318 D CA 1.406 55.279 54.000 -0.212 0.000 0.829 318 D CB -0.506 40.192 40.800 -0.169 0.000 0.961 318 D HN 0.527 nan 8.370 nan 0.000 0.460 319 H N -0.185 118.778 119.070 -0.178 0.000 2.290 319 H HA -0.105 4.449 4.556 -0.004 0.000 0.298 319 H C 2.242 177.498 175.328 -0.120 0.000 1.087 319 H CA 1.471 57.446 56.048 -0.121 0.000 1.291 319 H CB -0.012 29.694 29.762 -0.093 0.000 1.369 319 H HN 0.023 nan 8.280 nan 0.000 0.492 320 M N 0.185 119.782 119.600 -0.004 0.000 2.159 320 M HA -0.130 4.348 4.480 -0.005 0.000 0.263 320 M C 2.049 178.292 176.300 -0.095 0.000 1.063 320 M CA 1.460 56.712 55.300 -0.079 0.000 1.110 320 M CB 0.029 32.574 32.600 -0.091 0.000 1.374 320 M HN 0.378 nan 8.290 nan 0.000 0.411 321 I N -0.454 120.049 120.570 -0.110 0.000 2.226 321 I HA -0.335 3.832 4.170 -0.005 0.000 0.245 321 I C 2.633 178.709 176.117 -0.067 0.000 1.100 321 I CA 1.415 62.658 61.300 -0.096 0.000 1.374 321 I CB -0.516 37.420 38.000 -0.108 0.000 1.057 321 I HN 0.369 nan 8.210 nan 0.000 0.413 322 R N 0.637 121.106 120.500 -0.051 0.000 2.062 322 R HA -0.145 4.193 4.340 -0.005 0.000 0.231 322 R C 2.461 178.739 176.300 -0.037 0.000 1.136 322 R CA 1.940 58.014 56.100 -0.044 0.000 0.948 322 R CB -0.152 30.115 30.300 -0.054 0.000 0.845 322 R HN 0.170 nan 8.270 nan 0.000 0.430 323 S N 1.084 116.784 115.700 -0.001 0.000 2.359 323 S HA -0.119 4.348 4.470 -0.005 0.000 0.224 323 S C 1.879 176.437 174.600 -0.071 0.000 1.035 323 S CA 1.385 59.584 58.200 -0.001 0.000 1.018 323 S CB -0.234 63.011 63.200 0.075 0.000 0.876 323 S HN 0.306 nan 8.310 nan 0.000 0.448 324 L N 1.247 122.398 121.223 -0.120 0.000 2.191 324 L HA -0.135 4.203 4.340 -0.005 0.000 0.212 324 L C 2.573 179.370 176.870 -0.121 0.000 1.103 324 L CA 1.012 55.744 54.840 -0.179 0.000 0.769 324 L CB -0.554 41.321 42.059 -0.306 0.000 0.908 324 L HN 0.380 nan 8.230 nan 0.000 0.438 325 Q N -0.287 119.465 119.800 -0.081 0.000 2.291 325 Q HA -0.172 4.165 4.340 -0.005 0.000 0.206 325 Q C 2.376 178.332 176.000 -0.073 0.000 0.976 325 Q CA 1.596 57.367 55.803 -0.054 0.000 0.875 325 Q CB -0.108 28.607 28.738 -0.039 0.000 0.927 325 Q HN 0.632 nan 8.270 nan 0.000 0.450 326 S N -0.621 115.023 115.700 -0.092 0.000 2.440 326 S HA -0.084 4.383 4.470 -0.005 0.000 0.238 326 S C 1.637 176.149 174.600 -0.147 0.000 1.010 326 S CA 1.011 59.153 58.200 -0.097 0.000 0.972 326 S CB -0.009 63.142 63.200 -0.081 0.000 0.774 326 S HN 0.164 nan 8.310 nan 0.000 0.501 327 V N 0.543 120.317 119.914 -0.233 0.000 3.427 327 V HA 0.530 4.647 4.120 -0.005 0.000 0.305 327 V C 1.582 177.614 176.094 -0.102 0.000 1.412 327 V CA 0.289 62.377 62.300 -0.353 0.000 1.086 327 V CB -0.429 30.768 31.823 -1.044 0.000 0.964 327 V HN 0.719 nan 8.190 nan 0.000 0.439 328 G N 0.536 109.308 108.800 -0.046 0.000 2.179 328 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.220 328 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.220 328 G C 0.093 175.079 174.900 0.144 0.000 0.990 328 G CA -0.207 44.880 45.100 -0.022 0.000 0.646 328 G HN 0.402 nan 8.290 nan 0.000 0.517 329 L N 0.494 121.853 121.223 0.227 0.000 2.456 329 L HA 0.384 4.721 4.340 -0.005 0.000 0.272 329 L C 0.638 177.585 176.870 0.129 0.000 1.189 329 L CA 0.251 55.237 54.840 0.243 0.000 0.846 329 L CB 0.653 42.820 42.059 0.179 0.000 1.111 329 L HN 0.065 nan 8.230 nan 0.000 0.475 330 K N 4.149 124.641 120.400 0.153 0.000 2.419 330 K HA 0.340 4.657 4.320 -0.005 0.000 0.244 330 K C -2.443 174.252 176.600 0.158 0.000 1.045 330 K CA -1.714 54.648 56.287 0.125 0.000 1.004 330 K CB 0.929 33.502 32.500 0.122 0.000 1.376 330 K HN 0.210 nan 8.250 nan 0.000 0.460 331 P HA 0.039 nan 4.420 nan 0.000 0.269 331 P C -0.626 176.756 177.300 0.137 0.000 1.209 331 P CA -0.239 62.932 63.100 0.117 0.000 0.776 331 P CB 0.537 32.262 31.700 0.042 0.000 0.876 332 I N 3.532 124.193 120.570 0.151 0.000 2.321 332 I HA 0.218 4.385 4.170 -0.005 0.000 0.291 332 I C 0.383 176.537 176.117 0.061 0.000 0.998 332 I CA -0.257 61.122 61.300 0.133 0.000 1.227 332 I CB 0.446 38.532 38.000 0.144 0.000 1.368 332 I HN 0.203 nan 8.210 nan 0.000 0.466 333 I N 9.394 129.993 120.570 0.047 0.000 2.517 333 I HA 0.152 4.319 4.170 -0.005 0.000 0.285 333 I C -1.956 174.160 176.117 -0.002 0.000 1.106 333 I CA -1.385 59.919 61.300 0.007 0.000 1.402 333 I CB 0.213 38.213 38.000 -0.001 0.000 1.399 333 I HN 0.332 nan 8.210 nan 0.000 0.535 334 P HA 0.203 nan 4.420 nan 0.000 0.286 334 P C -0.758 176.599 177.300 0.095 0.000 1.261 334 P CA -0.521 62.609 63.100 0.051 0.000 0.821 334 P CB 1.481 33.282 31.700 0.167 0.000 1.013 335 Q N 0.383 120.190 119.800 0.012 0.000 2.356 335 Q HA 0.384 4.721 4.340 -0.005 0.000 0.205 335 Q C 0.880 176.891 176.000 0.019 0.000 0.901 335 Q CA 0.414 56.181 55.803 -0.060 0.000 0.938 335 Q CB 0.318 28.756 28.738 -0.501 0.000 1.081 335 Q HN 0.752 nan 8.270 nan 0.000 0.517 336 G N -1.387 107.461 108.800 0.078 0.000 2.550 336 G HA2 0.525 4.482 3.960 -0.005 0.000 0.293 336 G HA3 0.525 4.482 3.960 -0.005 0.000 0.293 336 G C -1.109 173.818 174.900 0.045 0.000 1.402 336 G CA -0.103 44.914 45.100 -0.137 0.000 0.784 336 G HN 0.515 nan 8.290 nan 0.000 0.482 337 S N -2.176 113.454 115.700 -0.116 0.000 3.986 337 S HA -0.209 4.258 4.470 -0.005 0.000 0.642 337 S C 0.190 174.610 174.600 -0.300 0.000 1.599 337 S CA 0.598 58.527 58.200 -0.452 0.000 1.760 337 S CB -1.086 61.818 63.200 -0.493 0.000 0.326 337 S HN 1.697 nan 8.310 nan 0.000 1.784 338 Y N 0.742 120.362 120.300 -1.133 0.000 2.511 338 Y HA 0.444 4.990 4.550 -0.006 0.000 0.279 338 Y C 0.831 175.635 175.900 -1.827 0.000 1.157 338 Y CA -0.610 56.633 58.100 -1.429 0.000 1.300 338 Y CB -0.462 36.964 38.460 -1.724 0.000 1.052 338 Y HN 0.474 nan 8.280 nan 0.000 0.529 339 F N 0.199 119.910 119.950 -0.399 0.000 2.561 339 F HA 0.591 5.114 4.527 -0.005 0.000 0.321 339 F C -0.375 175.540 175.800 0.191 0.000 1.065 339 F CA -1.881 56.021 58.000 -0.163 0.000 0.934 339 F CB 1.481 40.396 39.000 -0.142 0.000 1.215 339 F HN -0.336 nan 8.300 nan 0.000 0.471 340 L N 1.407 122.911 121.223 0.468 0.000 2.371 340 L HA 0.855 5.192 4.340 -0.005 0.000 0.262 340 L C -0.842 176.198 176.870 0.283 0.000 1.006 340 L CA -1.216 53.825 54.840 0.334 0.000 0.818 340 L CB 1.800 44.048 42.059 0.314 0.000 1.354 340 L HN 0.621 nan 8.230 nan 0.000 0.415 341 I N -0.867 119.802 120.570 0.165 0.000 2.607 341 I HA 0.908 5.075 4.170 -0.005 0.000 0.305 341 I C -0.263 176.030 176.117 0.293 0.000 0.995 341 I CA -0.415 61.004 61.300 0.199 0.000 1.148 341 I CB 2.158 40.176 38.000 0.030 0.000 1.323 341 I HN 0.849 nan 8.210 nan 0.000 0.461 342 T N -0.136 114.656 114.554 0.397 0.000 2.829 342 T HA 0.319 4.666 4.350 -0.005 0.000 0.280 342 T C -0.501 174.441 174.700 0.403 0.000 0.999 342 T CA -0.716 61.610 62.100 0.376 0.000 0.983 342 T CB 1.692 70.787 68.868 0.378 0.000 0.968 342 T HN 0.667 nan 8.240 nan 0.000 0.446 343 D N 1.956 122.580 120.400 0.374 0.000 2.390 343 D HA 0.127 4.764 4.640 -0.005 0.000 0.249 343 D C 1.025 177.407 176.300 0.137 0.000 1.144 343 D CA -0.740 53.395 54.000 0.225 0.000 0.880 343 D CB 0.615 41.558 40.800 0.238 0.000 1.182 343 D HN 0.724 nan 8.370 nan 0.000 0.451 344 I N 0.755 121.347 120.570 0.037 0.000 3.927 344 I HA 0.090 4.257 4.170 -0.005 0.000 0.332 344 I C 1.478 177.609 176.117 0.023 0.000 1.485 344 I CA -0.411 60.897 61.300 0.013 0.000 1.131 344 I CB 0.106 37.876 38.000 -0.384 0.000 1.092 344 I HN 0.158 nan 8.210 nan 0.000 0.410 345 S N 0.617 116.287 115.700 -0.050 0.000 2.383 345 S HA -0.229 4.238 4.470 -0.005 0.000 0.229 345 S C 1.387 175.894 174.600 -0.156 0.000 1.030 345 S CA 1.678 59.764 58.200 -0.191 0.000 1.002 345 S CB -0.525 62.487 63.200 -0.313 0.000 0.829 345 S HN 0.513 nan 8.310 nan 0.000 0.467 346 D N 1.070 121.410 120.400 -0.100 0.000 2.144 346 D HA 0.004 4.641 4.640 -0.005 0.000 0.199 346 D C 1.516 177.696 176.300 -0.201 0.000 0.984 346 D CA 0.985 54.883 54.000 -0.171 0.000 0.834 346 D CB -0.506 40.165 40.800 -0.215 0.000 0.955 346 D HN 0.506 nan 8.370 nan 0.000 0.465 347 F N 1.165 121.072 119.950 -0.073 0.000 2.146 347 F HA -0.044 4.481 4.527 -0.003 0.000 0.298 347 F C 2.404 178.158 175.800 -0.076 0.000 1.096 347 F CA 0.813 58.812 58.000 -0.001 0.000 1.275 347 F CB -0.179 38.852 39.000 0.052 0.000 1.008 347 F HN -0.154 nan 8.300 nan 0.000 0.480 348 K N 0.554 120.884 120.400 -0.117 0.000 2.103 348 K HA -0.233 4.085 4.320 -0.005 0.000 0.207 348 K C 2.377 178.762 176.600 -0.360 0.000 1.048 348 K CA 1.431 57.330 56.287 -0.647 0.000 0.930 348 K CB -0.101 31.892 32.500 -0.845 0.000 0.716 348 K HN 0.135 nan 8.250 nan 0.000 0.444 349 R N 0.379 120.739 120.500 -0.233 0.000 2.066 349 R HA -0.108 4.229 4.340 -0.005 0.000 0.232 349 R C 1.710 177.938 176.300 -0.119 0.000 1.131 349 R CA 1.602 57.597 56.100 -0.175 0.000 0.955 349 R CB 0.085 30.289 30.300 -0.160 0.000 0.851 349 R HN -0.062 nan 8.270 nan 0.000 0.432 350 K N -0.362 119.980 120.400 -0.097 0.000 2.167 350 K HA 0.057 4.374 4.320 -0.005 0.000 0.203 350 K C 0.790 177.381 176.600 -0.015 0.000 1.052 350 K CA 0.914 57.165 56.287 -0.059 0.000 0.956 350 K CB 0.317 32.768 32.500 -0.080 0.000 0.735 350 K HN 0.168 nan 8.250 nan 0.000 0.451 351 M N 1.479 121.089 119.600 0.016 0.000 2.693 351 M HA 0.174 4.651 4.480 -0.005 0.000 0.224 351 M C -2.145 174.211 176.300 0.092 0.000 1.149 351 M CA -1.635 53.694 55.300 0.050 0.000 0.622 351 M CB 1.230 33.861 32.600 0.052 0.000 1.443 351 M HN -0.132 nan 8.290 nan 0.000 0.431 352 P HA -0.003 nan 4.420 nan 0.000 0.222 352 P C -0.677 176.696 177.300 0.121 0.000 1.153 352 P CA 0.951 64.036 63.100 -0.025 0.000 0.798 352 P CB 0.112 31.767 31.700 -0.075 0.000 0.796 353 D N 1.000 121.456 120.400 0.094 0.000 2.443 353 D HA 0.343 4.980 4.640 -0.005 0.000 0.221 353 D C 0.088 176.433 176.300 0.075 0.000 1.097 353 D CA -0.009 54.040 54.000 0.082 0.000 0.865 353 D CB 1.286 42.111 40.800 0.042 0.000 1.034 353 D HN 0.141 nan 8.370 nan 0.000 0.511 354 L N 2.446 123.722 121.223 0.089 0.000 2.354 354 L HA 0.408 4.745 4.340 -0.005 0.000 0.269 354 L C -2.219 174.669 176.870 0.029 0.000 1.005 354 L CA -2.064 52.789 54.840 0.023 0.000 0.819 354 L CB 2.071 44.091 42.059 -0.065 0.000 1.311 354 L HN -0.006 nan 8.230 nan 0.000 0.423 355 P HA 0.284 nan 4.420 nan 0.000 0.264 355 P C -0.375 176.933 177.300 0.013 0.000 1.193 355 P CA 0.021 63.136 63.100 0.024 0.000 0.763 355 P CB 0.727 32.445 31.700 0.030 0.000 0.810 356 G N 0.580 109.386 108.800 0.011 0.000 2.495 356 G HA2 0.584 4.541 3.960 -0.005 0.000 0.294 356 G HA3 0.584 4.541 3.960 -0.005 0.000 0.294 356 G C -1.536 173.365 174.900 0.001 0.000 1.397 356 G CA -0.245 44.858 45.100 0.005 0.000 0.790 356 G HN 0.553 nan 8.290 nan 0.000 0.486 357 A N -0.819 121.998 122.820 -0.004 0.000 2.259 357 A HA 0.720 5.037 4.320 -0.005 0.000 0.278 357 A C 0.923 178.506 177.584 -0.001 0.000 1.107 357 A CA 0.234 52.265 52.037 -0.010 0.000 0.828 357 A CB 0.313 19.300 19.000 -0.023 0.000 1.111 357 A HN 2.116 nan 8.150 nan 0.000 0.498 358 V N -1.023 118.888 119.914 -0.006 0.000 2.540 358 V HA 0.295 4.412 4.120 -0.005 0.000 0.297 358 V C -0.113 175.981 176.094 -0.000 0.000 1.024 358 V CA 0.387 62.686 62.300 -0.002 0.000 1.105 358 V CB -0.191 31.628 31.823 -0.006 0.000 0.938 358 V HN 0.885 nan 8.190 nan 0.000 0.482 359 D N 0.353 120.757 120.400 0.007 0.000 2.983 359 D HA -0.213 4.424 4.640 -0.005 0.000 0.225 359 D C 0.423 176.734 176.300 0.019 0.000 1.174 359 D CA 1.703 55.709 54.000 0.010 0.000 0.831 359 D CB -1.013 39.789 40.800 0.003 0.000 1.104 359 D HN 1.066 nan 8.370 nan 0.000 0.421 360 E N 0.836 121.051 120.200 0.024 0.000 2.265 360 E HA 0.238 4.585 4.350 -0.005 0.000 0.272 360 E C -2.287 174.348 176.600 0.057 0.000 1.067 360 E CA -1.673 54.749 56.400 0.036 0.000 0.900 360 E CB 0.713 30.430 29.700 0.028 0.000 1.017 360 E HN -0.063 nan 8.360 nan 0.000 0.431 361 P HA -0.118 nan 4.420 nan 0.000 0.266 361 P C -0.260 177.114 177.300 0.123 0.000 1.193 361 P CA 0.263 63.416 63.100 0.089 0.000 0.770 361 P CB 0.308 32.053 31.700 0.074 0.000 0.836 362 Y N 3.578 123.903 120.300 0.042 0.000 2.151 362 Y HA -0.327 4.222 4.550 -0.003 0.000 0.284 362 Y C 1.979 177.944 175.900 0.108 0.000 1.166 362 Y CA 2.557 60.694 58.100 0.061 0.000 1.163 362 Y CB -0.493 37.986 38.460 0.031 0.000 0.974 362 Y HN 0.440 nan 8.280 nan 0.000 0.511 363 D N -0.342 120.133 120.400 0.124 0.000 2.149 363 D HA -0.225 4.412 4.640 -0.005 0.000 0.198 363 D C 1.898 178.218 176.300 0.034 0.000 0.990 363 D CA 1.724 55.763 54.000 0.064 0.000 0.839 363 D CB -0.756 40.087 40.800 0.073 0.000 0.948 363 D HN 0.418 nan 8.370 nan 0.000 0.460 364 R N 0.272 120.808 120.500 0.060 0.000 2.081 364 R HA 0.040 4.377 4.340 -0.005 0.000 0.235 364 R C 2.720 179.134 176.300 0.191 0.000 1.131 364 R CA 1.103 57.326 56.100 0.206 0.000 0.960 364 R CB -0.286 30.177 30.300 0.271 0.000 0.856 364 R HN 0.249 nan 8.270 nan 0.000 0.436 365 R N -0.179 120.338 120.500 0.028 0.000 2.096 365 R HA -0.125 4.213 4.340 -0.005 0.000 0.235 365 R C 2.130 178.388 176.300 -0.069 0.000 1.127 365 R CA 1.410 57.484 56.100 -0.044 0.000 0.968 365 R CB -0.369 29.857 30.300 -0.124 0.000 0.861 365 R HN 0.187 nan 8.270 nan 0.000 0.440 366 F N 1.043 120.793 119.950 -0.333 0.000 2.146 366 F HA -0.154 4.371 4.527 -0.004 0.000 0.298 366 F C 2.067 177.875 175.800 0.013 0.000 1.096 366 F CA 1.074 58.919 58.000 -0.257 0.000 1.275 366 F CB -0.143 38.623 39.000 -0.389 0.000 1.008 366 F HN -0.294 nan 8.300 nan 0.000 0.480 367 V N 0.920 120.897 119.914 0.105 0.000 2.332 367 V HA -0.340 3.777 4.120 -0.005 0.000 0.248 367 V C 2.351 178.453 176.094 0.013 0.000 1.055 367 V CA 2.279 64.588 62.300 0.015 0.000 1.038 367 V CB -0.718 31.044 31.823 -0.102 0.000 0.651 367 V HN 0.289 nan 8.190 nan 0.000 0.450 368 K N -1.250 119.224 120.400 0.123 0.000 2.032 368 K HA -0.274 4.043 4.320 -0.005 0.000 0.209 368 K C 1.953 178.494 176.600 -0.098 0.000 1.048 368 K CA 2.200 58.506 56.287 0.030 0.000 0.927 368 K CB -0.384 32.133 32.500 0.028 0.000 0.712 368 K HN 0.640 nan 8.250 nan 0.000 0.441 369 W N 1.640 122.760 121.300 -0.300 0.000 2.338 369 W HA -0.213 4.444 4.660 -0.005 0.000 0.304 369 W C 2.137 178.355 176.519 -0.503 0.000 1.212 369 W CA 1.593 58.709 57.345 -0.381 0.000 1.264 369 W CB -0.136 29.077 29.460 -0.411 0.000 1.142 369 W HN -0.004 nan 8.180 nan 0.000 0.512 370 M N -0.085 119.191 119.600 -0.539 0.000 2.132 370 M HA -0.167 4.311 4.480 -0.005 0.000 0.263 370 M C 1.994 177.930 176.300 -0.607 0.000 1.065 370 M CA 2.026 56.860 55.300 -0.777 0.000 1.122 370 M CB -0.429 31.876 32.600 -0.491 0.000 1.365 370 M HN 0.100 nan 8.290 nan 0.000 0.411 371 I N 0.382 120.711 120.570 -0.402 0.000 2.127 371 I HA -0.353 3.814 4.170 -0.005 0.000 0.241 371 I C 2.273 178.037 176.117 -0.588 0.000 1.075 371 I CA 1.600 62.683 61.300 -0.362 0.000 1.334 371 I CB -0.384 37.479 38.000 -0.228 0.000 1.040 371 I HN 0.285 nan 8.210 nan 0.000 0.405 372 K N 0.217 120.206 120.400 -0.685 0.000 2.097 372 K HA -0.093 4.224 4.320 -0.005 0.000 0.205 372 K C 1.718 177.959 176.600 -0.598 0.000 1.050 372 K CA 1.192 56.996 56.287 -0.805 0.000 0.938 372 K CB -0.074 32.121 32.500 -0.508 0.000 0.718 372 K HN 0.358 nan 8.250 nan 0.000 0.442 373 N N -0.237 118.015 118.700 -0.747 0.000 2.454 373 N HA 0.008 4.745 4.740 -0.005 0.000 0.177 373 N C 1.074 176.158 175.510 -0.710 0.000 1.049 373 N CA 0.669 53.263 53.050 -0.760 0.000 0.887 373 N CB 0.543 38.346 38.487 -1.140 0.000 1.095 373 N HN 0.027 nan 8.380 nan 0.000 0.446 374 K N -0.341 119.583 120.400 -0.793 0.000 2.412 374 K HA 0.241 4.558 4.320 -0.005 0.000 0.202 374 K C 0.741 177.159 176.600 -0.304 0.000 1.102 374 K CA 0.260 56.156 56.287 -0.651 0.000 1.027 374 K CB 1.028 32.841 32.500 -1.145 0.000 0.931 374 K HN 0.144 nan 8.250 nan 0.000 0.557 375 G N 2.100 110.731 108.800 -0.281 0.000 2.147 375 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.244 375 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.244 375 G C -0.226 174.652 174.900 -0.036 0.000 1.005 375 G CA 0.145 45.170 45.100 -0.125 0.000 0.713 375 G HN 0.175 nan 8.290 nan 0.000 0.515 376 L N 0.025 121.227 121.223 -0.036 0.000 2.362 376 L HA 0.669 5.006 4.340 -0.005 0.000 0.275 376 L C 0.245 177.144 176.870 0.048 0.000 0.998 376 L CA -1.336 53.561 54.840 0.096 0.000 0.820 376 L CB 2.269 44.494 42.059 0.276 0.000 1.270 376 L HN -0.059 nan 8.230 nan 0.000 0.415 377 V N 2.291 122.242 119.914 0.063 0.000 2.472 377 V HA 0.834 4.951 4.120 -0.005 0.000 0.290 377 V C 0.235 176.269 176.094 -0.101 0.000 1.037 377 V CA -0.298 61.998 62.300 -0.006 0.000 0.908 377 V CB 1.331 33.166 31.823 0.020 0.000 0.985 377 V HN 0.910 nan 8.190 nan 0.000 0.454 378 A N 5.117 127.776 122.820 -0.267 0.000 2.524 378 A HA 0.927 5.244 4.320 -0.005 0.000 0.286 378 A C -1.329 175.998 177.584 -0.428 0.000 1.203 378 A CA -0.666 51.051 52.037 -0.533 0.000 0.736 378 A CB 1.600 19.983 19.000 -1.028 0.000 1.322 378 A HN 0.541 nan 8.150 nan 0.000 0.424 379 I N 1.698 122.002 120.570 -0.443 0.000 2.378 379 I HA 0.370 4.537 4.170 -0.005 0.000 0.291 379 I C -2.416 173.407 176.117 -0.490 0.000 0.992 379 I CA -2.490 58.478 61.300 -0.554 0.000 1.154 379 I CB 1.279 39.002 38.000 -0.462 0.000 1.315 379 I HN 0.346 nan 8.210 nan 0.000 0.448 380 P HA 0.067 nan 4.420 nan 0.000 0.271 380 P C 0.855 178.017 177.300 -0.230 0.000 1.220 380 P CA 0.017 62.894 63.100 -0.371 0.000 0.768 380 P CB 1.516 32.970 31.700 -0.411 0.000 0.848 381 V N 3.055 122.980 119.914 0.019 0.000 2.970 381 V HA -0.181 3.936 4.120 -0.005 0.000 0.260 381 V C 2.512 178.758 176.094 0.253 0.000 1.100 381 V CA 2.359 64.813 62.300 0.257 0.000 1.122 381 V CB -1.257 30.741 31.823 0.292 0.000 0.721 381 V HN 0.668 nan 8.190 nan 0.000 0.483 382 S N 1.388 117.141 115.700 0.088 0.000 2.442 382 S HA -0.186 4.281 4.470 -0.005 0.000 0.236 382 S C 1.894 176.451 174.600 -0.071 0.000 1.007 382 S CA 1.560 59.813 58.200 0.088 0.000 0.965 382 S CB -0.871 62.356 63.200 0.044 0.000 0.773 382 S HN 0.798 nan 8.310 nan 0.000 0.504 383 I N -2.659 117.689 120.570 -0.370 0.000 2.916 383 I HA 0.156 4.323 4.170 -0.005 0.000 0.267 383 I C 0.811 176.435 176.117 -0.821 0.000 1.263 383 I CA 0.895 61.817 61.300 -0.631 0.000 1.471 383 I CB -0.514 36.918 38.000 -0.946 0.000 1.089 383 I HN 0.100 nan 8.210 nan 0.000 0.468 384 F N 0.114 119.813 119.950 -0.419 0.000 2.639 384 F HA 0.390 4.915 4.527 -0.003 0.000 0.300 384 F C -0.162 174.891 175.800 -1.246 0.000 1.109 384 F CA -0.478 57.016 58.000 -0.844 0.000 1.335 384 F CB -0.374 38.255 39.000 -0.619 0.000 1.014 384 F HN -0.047 nan 8.300 nan 0.000 0.537 385 Y N -0.544 119.455 120.300 -0.502 0.000 2.485 385 Y HA 0.381 4.928 4.550 -0.005 0.000 0.345 385 Y C 0.661 176.475 175.900 -0.143 0.000 0.998 385 Y CA -1.834 56.122 58.100 -0.239 0.000 1.059 385 Y CB 1.504 39.929 38.460 -0.058 0.000 1.234 385 Y HN -0.085 nan 8.280 nan 0.000 0.461 386 S N 0.288 115.947 115.700 -0.068 0.000 2.558 386 S HA 0.006 4.473 4.470 -0.005 0.000 0.287 386 S C 1.001 175.512 174.600 -0.147 0.000 1.321 386 S CA -0.535 57.392 58.200 -0.455 0.000 1.048 386 S CB 0.726 63.057 63.200 -1.449 0.000 0.844 386 S HN 0.564 nan 8.310 nan 0.000 0.512 387 V N 3.395 123.253 119.914 -0.093 0.000 2.282 387 V HA -0.119 3.998 4.120 -0.005 0.000 0.249 387 V C -0.448 175.656 176.094 0.016 0.000 1.057 387 V CA 2.073 64.369 62.300 -0.008 0.000 1.032 387 V CB -2.016 29.813 31.823 0.010 0.000 0.645 387 V HN 0.762 nan 8.190 nan 0.000 0.447 388 P HA -0.141 nan 4.420 nan 0.000 0.221 388 P C 1.174 178.642 177.300 0.281 0.000 1.145 388 P CA 1.538 64.685 63.100 0.080 0.000 0.795 388 P CB -0.193 31.528 31.700 0.034 0.000 0.775 389 H N -1.855 117.319 119.070 0.172 0.000 2.551 389 H HA 0.177 4.730 4.556 -0.004 0.000 0.271 389 H C 1.740 177.218 175.328 0.250 0.000 0.984 389 H CA -0.107 56.140 56.048 0.332 0.000 1.164 389 H CB 0.189 30.189 29.762 0.397 0.000 1.437 389 H HN 0.228 nan 8.280 nan 0.000 0.550 390 Q N 0.905 120.839 119.800 0.224 0.000 2.224 390 Q HA -0.094 4.243 4.340 -0.005 0.000 0.203 390 Q C 1.705 177.725 176.000 0.034 0.000 0.970 390 Q CA 0.831 56.704 55.803 0.116 0.000 0.865 390 Q CB 0.194 28.981 28.738 0.082 0.000 0.922 390 Q HN 0.402 nan 8.270 nan 0.000 0.445 391 K N -0.314 120.046 120.400 -0.068 0.000 2.097 391 K HA -0.143 4.175 4.320 -0.005 0.000 0.206 391 K C 1.814 178.245 176.600 -0.283 0.000 1.049 391 K CA 1.079 57.230 56.287 -0.227 0.000 0.933 391 K CB 0.041 32.289 32.500 -0.419 0.000 0.717 391 K HN 0.375 nan 8.250 nan 0.000 0.442 392 H N -1.197 117.875 119.070 0.003 0.000 2.399 392 H HA 0.032 4.585 4.556 -0.004 0.000 0.300 392 H C 0.457 175.613 175.328 -0.287 0.000 1.048 392 H CA 0.710 56.659 56.048 -0.165 0.000 1.370 392 H CB 0.034 29.641 29.762 -0.258 0.000 1.428 392 H HN 0.048 nan 8.280 nan 0.000 0.534 393 F N 3.064 122.975 119.950 -0.066 0.000 2.640 393 F HA 0.114 4.638 4.527 -0.005 0.000 0.331 393 F C 0.548 176.241 175.800 -0.178 0.000 1.200 393 F CA -0.541 57.309 58.000 -0.250 0.000 1.278 393 F CB 0.319 38.778 39.000 -0.902 0.000 1.571 393 F HN 0.132 nan 8.300 nan 0.000 0.576 394 D N -0.929 119.493 120.400 0.038 0.000 2.440 394 D HA -0.043 4.595 4.640 -0.005 0.000 0.216 394 D C 0.803 177.170 176.300 0.111 0.000 1.150 394 D CA 0.178 54.230 54.000 0.086 0.000 0.832 394 D CB -0.522 40.340 40.800 0.103 0.000 0.992 394 D HN 0.539 nan 8.370 nan 0.000 0.502 395 H N -1.454 117.583 119.070 -0.055 0.000 2.549 395 H HA 0.267 4.821 4.556 -0.005 0.000 0.253 395 H C -1.207 173.900 175.328 -0.369 0.000 1.170 395 H CA -0.574 55.355 56.048 -0.199 0.000 0.943 395 H CB -0.779 28.789 29.762 -0.324 0.000 1.849 395 H HN -0.075 nan 8.280 nan 0.000 0.603 396 Y N 1.423 121.705 120.300 -0.031 0.000 2.499 396 Y HA 0.514 5.061 4.550 -0.005 0.000 0.347 396 Y C 0.230 176.151 175.900 0.034 0.000 0.987 396 Y CA -1.295 56.829 58.100 0.040 0.000 1.044 396 Y CB 2.207 40.709 38.460 0.070 0.000 1.245 396 Y HN 0.226 nan 8.280 nan 0.000 0.461 397 I N -0.535 120.162 120.570 0.213 0.000 2.828 397 I HA 0.707 4.874 4.170 -0.005 0.000 0.302 397 I C -1.026 175.105 176.117 0.024 0.000 1.101 397 I CA -1.282 60.044 61.300 0.044 0.000 1.031 397 I CB 2.518 40.498 38.000 -0.033 0.000 1.231 397 I HN 0.539 nan 8.210 nan 0.000 0.427 398 R N 3.720 124.147 120.500 -0.123 0.000 2.294 398 R HA 0.598 4.935 4.340 -0.005 0.000 0.319 398 R C -1.914 174.278 176.300 -0.181 0.000 0.984 398 R CA -0.442 55.617 56.100 -0.069 0.000 0.861 398 R CB 1.104 31.326 30.300 -0.129 0.000 1.104 398 R HN 0.649 nan 8.270 nan 0.000 0.451 399 F N 2.259 122.300 119.950 0.151 0.000 2.507 399 F HA 0.420 4.945 4.527 -0.003 0.000 0.327 399 F C 0.143 176.091 175.800 0.247 0.000 1.068 399 F CA -0.739 57.369 58.000 0.180 0.000 0.965 399 F CB 1.665 40.769 39.000 0.174 0.000 1.192 399 F HN 0.391 nan 8.300 nan 0.000 0.476 400 C N 4.262 123.782 119.300 0.367 0.000 2.298 400 C HA 0.506 4.963 4.460 -0.005 0.000 0.323 400 C C 0.663 175.639 174.990 -0.023 0.000 1.284 400 C CA -0.834 58.238 59.018 0.090 0.000 1.577 400 C CB -1.141 26.664 27.740 0.108 0.000 2.249 400 C HN 0.813 nan 8.230 nan 0.000 0.497 401 F N 3.619 123.567 119.950 -0.004 0.000 2.664 401 F HA 0.399 4.924 4.527 -0.004 0.000 0.303 401 F C 0.411 176.160 175.800 -0.085 0.000 1.092 401 F CA -0.523 57.445 58.000 -0.053 0.000 1.305 401 F CB -0.675 38.273 39.000 -0.086 0.000 1.054 401 F HN 0.183 nan 8.300 nan 0.000 0.565 402 V N 3.796 123.541 119.914 -0.282 0.000 2.153 402 V HA 0.236 4.353 4.120 -0.005 0.000 0.250 402 V C -0.176 175.928 176.094 0.017 0.000 1.334 402 V CA -0.015 62.191 62.300 -0.157 0.000 1.249 402 V CB -0.909 30.526 31.823 -0.647 0.000 1.371 402 V HN 0.164 nan 8.190 nan 0.000 0.498 403 K N 1.450 121.997 120.400 0.245 0.000 2.508 403 K HA 0.389 4.707 4.320 -0.005 0.000 0.260 403 K C -0.569 176.251 176.600 0.367 0.000 0.949 403 K CA -0.839 55.590 56.287 0.236 0.000 0.834 403 K CB 2.172 34.718 32.500 0.077 0.000 1.365 403 K HN 0.386 nan 8.250 nan 0.000 0.437 404 D N 1.386 122.024 120.400 0.397 0.000 2.423 404 D HA -0.046 4.591 4.640 -0.005 0.000 0.238 404 D C 0.634 176.996 176.300 0.104 0.000 1.142 404 D CA 0.602 54.759 54.000 0.261 0.000 0.884 404 D CB 0.949 41.893 40.800 0.240 0.000 1.199 404 D HN 0.431 nan 8.370 nan 0.000 0.438 405 E N 1.794 122.025 120.200 0.051 0.000 2.171 405 E HA -0.235 4.112 4.350 -0.005 0.000 0.197 405 E C 1.793 178.421 176.600 0.047 0.000 0.997 405 E CA 1.298 57.720 56.400 0.037 0.000 0.810 405 E CB -0.002 29.718 29.700 0.033 0.000 0.738 405 E HN 0.555 nan 8.360 nan 0.000 0.467 406 A N 0.615 123.469 122.820 0.057 0.000 1.969 406 A HA -0.151 4.166 4.320 -0.005 0.000 0.218 406 A C 2.304 179.918 177.584 0.049 0.000 1.169 406 A CA 1.655 53.724 52.037 0.054 0.000 0.635 406 A CB -0.578 18.457 19.000 0.058 0.000 0.810 406 A HN 0.173 nan 8.150 nan 0.000 0.445 407 T N 0.522 115.106 114.554 0.050 0.000 2.812 407 T HA -0.023 4.324 4.350 -0.005 0.000 0.264 407 T C 1.781 176.485 174.700 0.008 0.000 1.042 407 T CA 1.327 63.450 62.100 0.039 0.000 1.140 407 T CB -0.342 68.555 68.868 0.049 0.000 0.870 407 T HN 0.381 nan 8.240 nan 0.000 0.445 408 L N 0.906 122.107 121.223 -0.036 0.000 2.093 408 L HA -0.110 4.227 4.340 -0.005 0.000 0.208 408 L C 2.911 179.747 176.870 -0.056 0.000 1.085 408 L CA 1.268 56.013 54.840 -0.159 0.000 0.755 408 L CB -0.626 41.192 42.059 -0.402 0.000 0.904 408 L HN 0.303 nan 8.230 nan 0.000 0.435 409 Q N 0.363 120.183 119.800 0.033 0.000 2.084 409 Q HA -0.237 4.101 4.340 -0.005 0.000 0.202 409 Q C 2.318 178.356 176.000 0.062 0.000 0.978 409 Q CA 1.899 57.749 55.803 0.078 0.000 0.844 409 Q CB -0.073 28.708 28.738 0.072 0.000 0.898 409 Q HN 0.520 nan 8.270 nan 0.000 0.426 410 A N 0.951 123.800 122.820 0.049 0.000 1.933 410 A HA -0.205 4.112 4.320 -0.005 0.000 0.218 410 A C 2.066 179.685 177.584 0.059 0.000 1.175 410 A CA 1.491 53.559 52.037 0.052 0.000 0.628 410 A CB -0.695 18.333 19.000 0.047 0.000 0.814 410 A HN 0.640 nan 8.150 nan 0.000 0.444 411 M N -0.359 119.272 119.600 0.050 0.000 2.080 411 M HA -0.209 4.268 4.480 -0.005 0.000 0.260 411 M C 1.198 177.545 176.300 0.078 0.000 1.068 411 M CA 2.436 57.774 55.300 0.063 0.000 1.109 411 M CB -0.426 32.186 32.600 0.021 0.000 1.342 411 M HN 0.311 nan 8.290 nan 0.000 0.405 412 D N 0.329 120.776 120.400 0.079 0.000 2.144 412 D HA -0.199 4.438 4.640 -0.005 0.000 0.199 412 D C 1.872 178.223 176.300 0.085 0.000 0.984 412 D CA 1.311 55.367 54.000 0.094 0.000 0.834 412 D CB -0.417 40.459 40.800 0.127 0.000 0.955 412 D HN 0.591 nan 8.370 nan 0.000 0.465 413 E N 0.855 121.102 120.200 0.079 0.000 2.077 413 E HA -0.191 4.156 4.350 -0.005 0.000 0.193 413 E C 1.653 178.307 176.600 0.090 0.000 0.989 413 E CA 0.865 57.309 56.400 0.074 0.000 0.800 413 E CB 0.235 29.971 29.700 0.060 0.000 0.746 413 E HN 0.008 nan 8.360 nan 0.000 0.452 414 K N 0.561 121.022 120.400 0.103 0.000 2.097 414 K HA -0.110 4.207 4.320 -0.005 0.000 0.206 414 K C 2.346 179.077 176.600 0.217 0.000 1.049 414 K CA 0.755 57.123 56.287 0.135 0.000 0.933 414 K CB -0.458 32.125 32.500 0.138 0.000 0.717 414 K HN 0.282 nan 8.250 nan 0.000 0.442 415 L N 0.388 121.728 121.223 0.196 0.000 2.093 415 L HA -0.077 4.260 4.340 -0.005 0.000 0.208 415 L C 2.787 179.754 176.870 0.161 0.000 1.085 415 L CA 0.931 55.885 54.840 0.190 0.000 0.755 415 L CB -0.352 41.751 42.059 0.072 0.000 0.904 415 L HN 0.171 nan 8.230 nan 0.000 0.435 416 R N 0.866 121.439 120.500 0.121 0.000 2.073 416 R HA -0.193 4.144 4.340 -0.005 0.000 0.234 416 R C 2.242 178.620 176.300 0.130 0.000 1.134 416 R CA 1.613 57.773 56.100 0.100 0.000 0.952 416 R CB -0.016 30.329 30.300 0.075 0.000 0.850 416 R HN 0.286 nan 8.270 nan 0.000 0.433 417 K N -0.483 120.002 120.400 0.142 0.000 2.057 417 K HA -0.182 4.135 4.320 -0.005 0.000 0.206 417 K C 1.876 178.599 176.600 0.205 0.000 1.050 417 K CA 1.265 57.631 56.287 0.132 0.000 0.935 417 K CB -0.364 32.188 32.500 0.086 0.000 0.715 417 K HN 0.301 nan 8.250 nan 0.000 0.439 418 W N 3.012 124.333 121.300 0.036 0.000 2.318 418 W HA -0.241 4.416 4.660 -0.003 0.000 0.313 418 W C 2.021 178.595 176.519 0.091 0.000 1.221 418 W CA 1.729 59.110 57.345 0.061 0.000 1.266 418 W CB -0.459 29.052 29.460 0.085 0.000 1.150 418 W HN -0.064 nan 8.180 nan 0.000 0.496 419 K N 0.470 121.078 120.400 0.346 0.000 2.031 419 K HA -0.150 4.167 4.320 -0.005 0.000 0.205 419 K C 1.960 178.662 176.600 0.169 0.000 1.049 419 K CA 2.756 59.163 56.287 0.201 0.000 0.939 419 K CB -0.883 31.669 32.500 0.087 0.000 0.717 419 K HN 0.083 nan 8.250 nan 0.000 0.438 420 V N -2.191 117.807 119.914 0.140 0.000 3.471 420 V HA 0.242 4.360 4.120 -0.005 0.000 0.258 420 V C 0.137 176.286 176.094 0.091 0.000 1.192 420 V CA 0.002 62.361 62.300 0.098 0.000 1.116 420 V CB -0.249 31.617 31.823 0.073 0.000 0.792 420 V HN 0.125 nan 8.190 nan 0.000 0.459 421 E N 1.010 121.271 120.200 0.103 0.000 2.214 421 E HA 0.672 5.019 4.350 -0.005 0.000 0.274 421 E C -1.086 175.558 176.600 0.073 0.000 0.977 421 E CA -0.645 55.800 56.400 0.074 0.000 0.827 421 E CB 1.780 31.514 29.700 0.057 0.000 1.130 421 E HN 0.179 nan 8.360 nan 0.000 0.394 422 L N 0.000 121.255 121.223 0.053 0.000 2.949 422 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 422 L CA 0.000 54.869 54.840 0.048 0.000 0.813 422 L CB 0.000 42.090 42.059 0.051 0.000 0.961 422 L HN 0.000 nan 8.230 nan 0.000 0.502