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 2v78_1_A DATA FIRST_RESID 2 DATA SEQUENCE VDVIALGEPL IQFNSFNPGP LRFVNYFEKH VAGSELNFCI AVVRNHLSCS DATA SEQUENCE LIARVGNDEF GKNIIEYSRA QGIDTSHIKV DNESFTGIYF IQRGYPIPMK DATA SEQUENCE SELVYYRKGS AGSRLSPEDI NENYVRNSRL VHSTGITLAI SDNAKEAVIK DATA SEQUENCE AFELAKSRSL DTNIRPKLWS SLEKAKETIL SILKKYDIEV LITDPDDTKI DATA SEQUENCE LLDVTDPDEA YRKYKELGVK VLLYKLGSKG AIAYKDNVKA FKDAYKVPVE DATA SEQUENCE DPTGAGDAMA GTFVSLYLQG KDIEYSLAHG IAASTLVITV RGDNELTPTL DATA SEQUENCE EDAERFLNEF K 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.066 176.094 -0.046 0.000 1.182 2 V CA 0.000 62.282 62.300 -0.029 0.000 1.235 2 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 3 D N 2.085 122.476 120.400 -0.015 0.000 2.097 3 D HA 0.013 4.660 4.640 0.012 0.000 0.195 3 D C 0.435 176.733 176.300 -0.002 0.000 0.989 3 D CA 1.876 55.870 54.000 -0.010 0.000 0.827 3 D CB 0.285 41.086 40.800 0.002 0.000 0.966 3 D HN 0.326 nan 8.370 nan 0.000 0.456 4 V N 1.054 120.980 119.914 0.020 0.000 2.638 4 V HA 0.363 4.491 4.120 0.012 0.000 0.306 4 V C -0.218 175.907 176.094 0.051 0.000 1.052 4 V CA -0.677 61.662 62.300 0.066 0.000 0.885 4 V CB 2.653 34.564 31.823 0.148 0.000 0.999 4 V HN -0.095 nan 8.190 nan 0.000 0.424 5 I N 3.616 124.206 120.570 0.032 0.000 2.404 5 I HA 0.784 4.961 4.170 0.012 0.000 0.293 5 I C 0.218 176.385 176.117 0.084 0.000 0.992 5 I CA -0.357 60.955 61.300 0.020 0.000 1.149 5 I CB 1.876 39.828 38.000 -0.080 0.000 1.315 5 I HN 0.738 nan 8.210 nan 0.000 0.446 6 A N 6.896 129.779 122.820 0.104 0.000 2.350 6 A HA 0.865 5.193 4.320 0.012 0.000 0.324 6 A C -1.299 176.316 177.584 0.052 0.000 1.118 6 A CA -0.481 51.610 52.037 0.090 0.000 0.783 6 A CB 1.241 20.323 19.000 0.137 0.000 1.236 6 A HN 0.538 nan 8.150 nan 0.000 0.457 7 L N 1.561 122.780 121.223 -0.007 0.000 2.313 7 L HA 0.813 5.160 4.340 0.012 0.000 0.283 7 L C 0.661 177.500 176.870 -0.052 0.000 1.013 7 L CA 0.810 55.632 54.840 -0.031 0.000 0.816 7 L CB 1.772 43.779 42.059 -0.087 0.000 1.236 7 L HN 1.130 nan 8.230 nan 0.000 0.419 8 G N 2.110 110.894 108.800 -0.027 0.000 2.428 8 G HA2 0.379 4.347 3.960 0.012 0.000 0.304 8 G HA3 0.379 4.347 3.960 0.012 0.000 0.304 8 G C -1.779 173.106 174.900 -0.025 0.000 1.303 8 G CA -0.539 44.538 45.100 -0.038 0.000 0.825 8 G HN 0.430 nan 8.290 nan 0.000 0.484 9 E N 1.141 121.324 120.200 -0.027 0.000 2.186 9 E HA 0.512 4.869 4.350 0.012 0.000 0.255 9 E C -2.419 174.191 176.600 0.017 0.000 0.881 9 E CA -1.962 54.426 56.400 -0.021 0.000 0.752 9 E CB 2.254 31.920 29.700 -0.057 0.000 1.176 9 E HN 0.279 nan 8.360 nan 0.000 0.421 10 P HA 0.259 nan 4.420 nan 0.000 0.276 10 P C -0.776 176.553 177.300 0.048 0.000 1.244 10 P CA -0.335 62.797 63.100 0.052 0.000 0.801 10 P CB 1.365 33.099 31.700 0.057 0.000 1.006 11 L N 0.953 122.206 121.223 0.051 0.000 2.469 11 L HA 0.485 4.833 4.340 0.012 0.000 0.256 11 L C -0.277 176.523 176.870 -0.116 0.000 1.006 11 L CA -1.235 53.636 54.840 0.053 0.000 0.832 11 L CB 1.966 44.175 42.059 0.250 0.000 1.421 11 L HN 0.184 nan 8.230 nan 0.000 0.410 12 I N 1.756 122.157 120.570 -0.281 0.000 2.353 12 I HA 0.288 4.465 4.170 0.012 0.000 0.293 12 I C -0.025 175.540 176.117 -0.920 0.000 0.992 12 I CA -0.076 60.826 61.300 -0.664 0.000 1.268 12 I CB 1.333 38.735 38.000 -0.997 0.000 1.387 12 I HN 0.670 nan 8.210 nan 0.000 0.478 13 Q N 5.721 124.892 119.800 -1.049 0.000 2.271 13 Q HA 0.487 4.834 4.340 0.012 0.000 0.258 13 Q C -1.877 173.467 176.000 -1.093 0.000 0.936 13 Q CA -0.458 54.603 55.803 -1.236 0.000 0.909 13 Q CB 1.302 29.536 28.738 -0.839 0.000 1.253 13 Q HN 0.441 nan 8.270 nan 0.000 0.440 14 F N 2.938 122.493 119.950 -0.658 0.000 2.426 14 F HA 0.434 4.969 4.527 0.013 0.000 0.348 14 F C 0.250 176.072 175.800 0.037 0.000 1.124 14 F CA -0.776 57.021 58.000 -0.338 0.000 1.008 14 F CB 1.423 40.037 39.000 -0.645 0.000 1.139 14 F HN 0.435 nan 8.300 nan 0.000 0.452 15 N N 1.567 120.435 118.700 0.281 0.000 2.399 15 N HA 0.259 5.007 4.740 0.012 0.000 0.295 15 N C -0.597 175.027 175.510 0.190 0.000 1.048 15 N CA -0.361 52.825 53.050 0.227 0.000 0.886 15 N CB 2.106 40.640 38.487 0.079 0.000 1.185 15 N HN 0.620 nan 8.380 nan 0.000 0.487 16 S N 1.047 116.794 115.700 0.078 0.000 2.579 16 S HA 0.153 4.631 4.470 0.012 0.000 0.275 16 S C 1.172 175.745 174.600 -0.044 0.000 1.345 16 S CA -0.330 57.772 58.200 -0.163 0.000 1.031 16 S CB 0.300 63.422 63.200 -0.131 0.000 0.892 16 S HN 0.446 nan 8.310 nan 0.000 0.529 17 F N 1.981 121.892 119.950 -0.064 0.000 2.186 17 F HA 0.056 4.590 4.527 0.013 0.000 0.299 17 F C 1.204 177.006 175.800 0.004 0.000 1.090 17 F CA 1.061 59.058 58.000 -0.005 0.000 1.307 17 F CB -0.168 38.829 39.000 -0.004 0.000 1.019 17 F HN 0.600 nan 8.300 nan 0.000 0.489 18 N N -1.662 117.153 118.700 0.191 0.000 2.509 18 N HA 0.338 5.085 4.740 0.012 0.000 0.280 18 N C -2.707 172.860 175.510 0.095 0.000 1.306 18 N CA -1.826 51.298 53.050 0.124 0.000 0.782 18 N CB 0.893 39.445 38.487 0.108 0.000 1.493 18 N HN -0.361 nan 8.380 nan 0.000 0.498 19 P HA 0.258 nan 4.420 nan 0.000 0.269 19 P C -0.144 177.223 177.300 0.112 0.000 1.211 19 P CA 0.464 63.631 63.100 0.112 0.000 0.781 19 P CB 0.368 32.137 31.700 0.114 0.000 0.877 20 G N 0.867 109.752 108.800 0.142 0.000 2.351 20 G HA2 0.136 4.103 3.960 0.012 0.000 0.353 20 G HA3 0.136 4.103 3.960 0.012 0.000 0.353 20 G C -3.385 171.546 174.900 0.051 0.000 1.358 20 G CA -1.024 44.134 45.100 0.097 0.000 0.995 20 G HN 0.282 nan 8.290 nan 0.000 0.611 21 P HA 0.326 nan 4.420 nan 0.000 0.268 21 P C 1.427 178.721 177.300 -0.010 0.000 1.205 21 P CA -0.428 62.603 63.100 -0.116 0.000 0.771 21 P CB 0.597 32.131 31.700 -0.276 0.000 0.858 22 L N 2.188 123.420 121.223 0.015 0.000 2.187 22 L HA -0.199 4.148 4.340 0.012 0.000 0.213 22 L C 2.492 179.343 176.870 -0.031 0.000 1.100 22 L CA 1.525 56.405 54.840 0.067 0.000 0.765 22 L CB -0.614 41.500 42.059 0.092 0.000 0.904 22 L HN 0.494 nan 8.230 nan 0.000 0.437 23 R N -0.261 120.112 120.500 -0.212 0.000 2.237 23 R HA -0.137 4.211 4.340 0.012 0.000 0.219 23 R C 1.500 177.550 176.300 -0.417 0.000 1.080 23 R CA 1.371 57.260 56.100 -0.353 0.000 0.995 23 R CB -0.487 29.487 30.300 -0.542 0.000 0.875 23 R HN 0.268 nan 8.270 nan 0.000 0.462 24 F N 0.914 120.836 119.950 -0.047 0.000 2.727 24 F HA 0.248 4.783 4.527 0.012 0.000 0.302 24 F C 0.334 176.107 175.800 -0.045 0.000 1.097 24 F CA -0.729 57.242 58.000 -0.049 0.000 1.330 24 F CB 0.877 39.837 39.000 -0.068 0.000 1.084 24 F HN -0.226 nan 8.300 nan 0.000 0.578 25 V N 1.161 121.124 119.914 0.082 0.000 2.530 25 V HA 0.040 4.167 4.120 0.012 0.000 0.282 25 V C 0.232 176.293 176.094 -0.056 0.000 1.048 25 V CA 0.081 62.360 62.300 -0.036 0.000 0.997 25 V CB 1.163 32.858 31.823 -0.214 0.000 0.987 25 V HN 0.297 nan 8.190 nan 0.000 0.477 26 N N 2.510 121.157 118.700 -0.088 0.000 2.294 26 N HA 0.199 4.946 4.740 0.012 0.000 0.186 26 N C -0.859 174.360 175.510 -0.483 0.000 1.107 26 N CA 0.167 53.083 53.050 -0.223 0.000 0.884 26 N CB 0.469 38.813 38.487 -0.238 0.000 1.030 26 N HN 0.642 nan 8.380 nan 0.000 0.482 27 Y N -0.473 119.793 120.300 -0.056 0.000 2.442 27 Y HA 0.471 5.028 4.550 0.012 0.000 0.344 27 Y C -1.173 174.701 175.900 -0.043 0.000 0.976 27 Y CA -0.996 57.162 58.100 0.096 0.000 1.040 27 Y CB 1.232 39.774 38.460 0.137 0.000 1.228 27 Y HN -0.214 nan 8.280 nan 0.000 0.451 28 F N 1.067 121.251 119.950 0.390 0.000 2.540 28 F HA 0.401 4.935 4.527 0.012 0.000 0.317 28 F C -0.134 175.810 175.800 0.240 0.000 1.104 28 F CA -1.046 57.131 58.000 0.294 0.000 0.913 28 F CB 2.017 41.181 39.000 0.273 0.000 1.170 28 F HN 0.380 nan 8.300 nan 0.000 0.450 29 E N 3.185 123.505 120.200 0.200 0.000 2.175 29 E HA 0.243 4.601 4.350 0.012 0.000 0.278 29 E C -0.948 175.592 176.600 -0.100 0.000 0.969 29 E CA -0.811 55.579 56.400 -0.017 0.000 0.796 29 E CB 1.242 30.790 29.700 -0.254 0.000 1.104 29 E HN 0.529 nan 8.360 nan 0.000 0.395 30 K N 3.646 123.890 120.400 -0.259 0.000 2.172 30 K HA 0.212 4.539 4.320 0.012 0.000 0.276 30 K C -1.089 175.002 176.600 -0.847 0.000 1.013 30 K CA -0.410 55.537 56.287 -0.566 0.000 0.913 30 K CB 0.641 32.909 32.500 -0.386 0.000 1.055 30 K HN 0.569 nan 8.250 nan 0.000 0.461 31 H N 1.368 120.120 119.070 -0.529 0.000 2.895 31 H HA 0.245 4.808 4.556 0.012 0.000 0.373 31 H C -0.967 174.024 175.328 -0.562 0.000 1.174 31 H CA -0.721 55.055 56.048 -0.452 0.000 1.144 31 H CB 1.962 31.526 29.762 -0.331 0.000 1.793 31 H HN 0.243 nan 8.280 nan 0.000 0.551 32 V N 1.676 121.270 119.914 -0.532 0.000 2.498 32 V HA 0.591 4.718 4.120 0.012 0.000 0.279 32 V C 0.480 176.392 176.094 -0.304 0.000 1.048 32 V CA 0.093 62.066 62.300 -0.546 0.000 0.967 32 V CB 0.669 31.930 31.823 -0.936 0.000 0.988 32 V HN 0.989 nan 8.190 nan 0.000 0.473 33 A N 3.459 126.189 122.820 -0.150 0.000 4.642 33 A HA 1.004 5.332 4.320 0.012 0.000 0.248 33 A C 0.120 177.753 177.584 0.081 0.000 0.987 33 A CA -0.228 51.809 52.037 -0.001 0.000 0.622 33 A CB 0.772 19.792 19.000 0.033 0.000 1.769 33 A HN 2.249 nan 8.150 nan 0.000 0.864 34 G N -1.212 107.690 108.800 0.171 0.000 3.225 34 G HA2 0.301 4.269 3.960 0.012 0.000 0.686 34 G HA3 0.301 4.269 3.960 0.012 0.000 0.686 34 G C 0.506 175.475 174.900 0.115 0.000 1.105 34 G CA 0.674 45.855 45.100 0.135 0.000 0.831 34 G HN 1.979 nan 8.290 nan 0.000 0.578 35 S N 0.963 116.719 115.700 0.094 0.000 2.365 35 S HA -0.148 4.329 4.470 0.012 0.000 0.225 35 S C 2.121 176.819 174.600 0.162 0.000 1.039 35 S CA 2.567 60.836 58.200 0.114 0.000 1.033 35 S CB -0.121 63.128 63.200 0.083 0.000 0.887 35 S HN 0.749 nan 8.310 nan 0.000 0.447 36 E N 0.851 121.131 120.200 0.134 0.000 2.208 36 E HA 0.054 4.412 4.350 0.012 0.000 0.193 36 E C 1.936 178.663 176.600 0.211 0.000 0.988 36 E CA 0.655 57.160 56.400 0.174 0.000 0.828 36 E CB -0.309 29.451 29.700 0.099 0.000 0.763 36 E HN 0.560 nan 8.360 nan 0.000 0.478 37 L N 0.714 122.034 121.223 0.161 0.000 2.056 37 L HA -0.182 4.166 4.340 0.012 0.000 0.207 37 L C 1.583 178.557 176.870 0.173 0.000 1.078 37 L CA 1.291 56.228 54.840 0.161 0.000 0.749 37 L CB -0.121 42.018 42.059 0.133 0.000 0.901 37 L HN 0.092 nan 8.230 nan 0.000 0.433 38 N N -0.200 118.598 118.700 0.164 0.000 2.104 38 N HA -0.263 4.484 4.740 0.012 0.000 0.190 38 N C 1.721 177.313 175.510 0.136 0.000 1.024 38 N CA 1.808 54.940 53.050 0.135 0.000 0.853 38 N CB -0.635 37.923 38.487 0.118 0.000 1.008 38 N HN 0.426 nan 8.380 nan 0.000 0.424 39 F N 1.639 121.601 119.950 0.021 0.000 2.065 39 F HA -0.280 4.254 4.527 0.011 0.000 0.298 39 F C 2.378 178.157 175.800 -0.034 0.000 1.112 39 F CA 1.366 59.344 58.000 -0.037 0.000 1.212 39 F CB -0.403 38.543 39.000 -0.090 0.000 0.975 39 F HN 0.022 nan 8.300 nan 0.000 0.476 40 C N 0.697 120.163 119.300 0.276 0.000 2.413 40 C HA -0.217 4.251 4.460 0.012 0.000 0.276 40 C C 2.749 177.750 174.990 0.018 0.000 1.248 40 C CA 0.708 59.819 59.018 0.155 0.000 1.742 40 C CB -1.328 26.519 27.740 0.180 0.000 2.017 40 C HN 0.523 nan 8.230 nan 0.000 0.481 41 I N 1.723 122.309 120.570 0.026 0.000 2.194 41 I HA -0.225 3.953 4.170 0.012 0.000 0.246 41 I C 2.754 178.819 176.117 -0.088 0.000 1.093 41 I CA 2.174 63.464 61.300 -0.018 0.000 1.355 41 I CB -1.722 36.291 38.000 0.022 0.000 1.046 41 I HN 0.306 nan 8.210 nan 0.000 0.413 42 A N 0.357 123.095 122.820 -0.137 0.000 1.930 42 A HA -0.111 4.216 4.320 0.012 0.000 0.217 42 A C 2.540 179.979 177.584 -0.242 0.000 1.175 42 A CA 1.514 53.430 52.037 -0.201 0.000 0.627 42 A CB -0.832 18.020 19.000 -0.246 0.000 0.815 42 A HN 0.251 nan 8.150 nan 0.000 0.443 43 V N 0.311 120.054 119.914 -0.284 0.000 2.295 43 V HA -0.255 3.872 4.120 0.012 0.000 0.246 43 V C 2.644 178.649 176.094 -0.149 0.000 1.049 43 V CA 2.175 64.338 62.300 -0.228 0.000 1.024 43 V CB -0.997 30.720 31.823 -0.175 0.000 0.648 43 V HN 0.496 nan 8.190 nan 0.000 0.447 44 V N -1.037 118.811 119.914 -0.110 0.000 2.515 44 V HA -0.132 3.995 4.120 0.012 0.000 0.250 44 V C 2.484 178.475 176.094 -0.173 0.000 1.058 44 V CA 1.344 63.588 62.300 -0.093 0.000 1.064 44 V CB -1.053 30.745 31.823 -0.041 0.000 0.675 44 V HN 0.355 nan 8.190 nan 0.000 0.461 45 R N 1.232 121.615 120.500 -0.195 0.000 2.200 45 R HA -0.046 4.302 4.340 0.012 0.000 0.234 45 R C 1.279 177.286 176.300 -0.488 0.000 1.127 45 R CA 1.061 57.003 56.100 -0.264 0.000 0.989 45 R CB -0.644 29.548 30.300 -0.179 0.000 0.869 45 R HN 0.601 nan 8.270 nan 0.000 0.459 46 N N 0.241 118.700 118.700 -0.403 0.000 2.251 46 N HA -0.002 4.746 4.740 0.012 0.000 0.217 46 N C -0.569 174.752 175.510 -0.314 0.000 1.124 46 N CA 0.021 52.831 53.050 -0.399 0.000 0.843 46 N CB 0.318 38.699 38.487 -0.177 0.000 1.024 46 N HN 0.268 nan 8.380 nan 0.000 0.501 47 H N -1.063 117.987 119.070 -0.033 0.000 3.049 47 H HA -0.113 4.449 4.556 0.011 0.000 0.250 47 H C -0.516 174.794 175.328 -0.030 0.000 1.219 47 H CA 0.390 56.421 56.048 -0.028 0.000 1.117 47 H CB -1.610 28.137 29.762 -0.025 0.000 1.251 47 H HN 0.133 nan 8.280 nan 0.000 0.338 48 L N 0.994 122.228 121.223 0.019 0.000 2.334 48 L HA 0.448 4.795 4.340 0.012 0.000 0.270 48 L C 1.207 178.087 176.870 0.015 0.000 1.018 48 L CA -0.422 54.425 54.840 0.013 0.000 0.811 48 L CB 1.681 43.734 42.059 -0.010 0.000 1.271 48 L HN 0.248 nan 8.230 nan 0.000 0.443 49 S N 0.083 115.796 115.700 0.022 0.000 2.584 49 S HA 0.525 5.003 4.470 0.012 0.000 0.273 49 S C -0.232 174.391 174.600 0.037 0.000 1.311 49 S CA -0.616 57.603 58.200 0.032 0.000 1.034 49 S CB 1.396 64.618 63.200 0.036 0.000 0.939 49 S HN 0.687 nan 8.310 nan 0.000 0.513 50 C N 2.214 121.546 119.300 0.054 0.000 2.782 50 C HA 0.797 5.265 4.460 0.012 0.000 0.328 50 C C -0.500 174.550 174.990 0.100 0.000 1.145 50 C CA -0.292 58.772 59.018 0.076 0.000 1.358 50 C CB 1.123 28.911 27.740 0.079 0.000 1.841 50 C HN 1.064 nan 8.230 nan 0.000 0.477 51 S N 4.424 120.194 115.700 0.116 0.000 2.532 51 S HA 0.751 5.228 4.470 0.012 0.000 0.299 51 S C -1.290 173.402 174.600 0.152 0.000 1.105 51 S CA -0.489 57.805 58.200 0.158 0.000 1.018 51 S CB 1.339 64.673 63.200 0.223 0.000 1.021 51 S HN 0.934 nan 8.310 nan 0.000 0.483 52 L N 6.284 127.601 121.223 0.157 0.000 2.272 52 L HA 0.651 4.998 4.340 0.012 0.000 0.289 52 L C -1.042 175.918 176.870 0.149 0.000 1.032 52 L CA -0.303 54.621 54.840 0.141 0.000 0.810 52 L CB 0.828 42.965 42.059 0.130 0.000 1.205 52 L HN 0.702 nan 8.230 nan 0.000 0.422 53 I N 5.941 126.587 120.570 0.126 0.000 2.315 53 I HA 0.721 4.898 4.170 0.012 0.000 0.291 53 I C 0.139 176.301 176.117 0.076 0.000 1.006 53 I CA -0.170 61.207 61.300 0.128 0.000 1.265 53 I CB 0.993 39.059 38.000 0.110 0.000 1.387 53 I HN 0.854 nan 8.210 nan 0.000 0.475 54 A N 6.744 129.606 122.820 0.070 0.000 2.566 54 A HA 0.762 5.089 4.320 0.012 0.000 0.290 54 A C -1.147 176.450 177.584 0.023 0.000 1.071 54 A CA -0.863 51.195 52.037 0.035 0.000 0.658 54 A CB 1.647 20.672 19.000 0.042 0.000 1.285 54 A HN 0.648 nan 8.150 nan 0.000 0.427 55 R N -0.599 119.900 120.500 -0.002 0.000 2.778 55 R HA 0.749 5.096 4.340 0.012 0.000 0.277 55 R C -0.719 175.574 176.300 -0.011 0.000 0.977 55 R CA -0.664 55.430 56.100 -0.010 0.000 0.950 55 R CB 2.161 32.442 30.300 -0.032 0.000 1.165 55 R HN 1.069 nan 8.270 nan 0.000 0.474 56 V N -1.809 118.104 119.914 -0.002 0.000 3.141 56 V HA 0.819 4.947 4.120 0.012 0.000 0.312 56 V C 0.141 176.239 176.094 0.006 0.000 1.157 56 V CA -0.947 61.359 62.300 0.009 0.000 1.041 56 V CB 1.710 33.556 31.823 0.038 0.000 1.071 56 V HN 0.819 nan 8.190 nan 0.000 0.441 57 G N 0.270 109.086 108.800 0.027 0.000 2.537 57 G HA2 0.306 4.273 3.960 0.012 0.000 0.273 57 G HA3 0.306 4.273 3.960 0.012 0.000 0.273 57 G C -0.170 174.757 174.900 0.045 0.000 1.189 57 G CA -0.457 44.667 45.100 0.039 0.000 0.881 57 G HN 0.972 nan 8.290 nan 0.000 0.535 58 N N 0.858 119.580 118.700 0.038 0.000 3.124 58 N HA 0.209 4.957 4.740 0.012 0.000 0.284 58 N C -0.925 174.601 175.510 0.026 0.000 1.209 58 N CA -0.524 52.542 53.050 0.026 0.000 1.149 58 N CB -0.159 38.339 38.487 0.018 0.000 1.434 58 N HN 0.580 nan 8.380 nan 0.000 0.529 59 D N -1.332 119.084 120.400 0.028 0.000 2.643 59 D HA 0.190 4.837 4.640 0.012 0.000 0.283 59 D C 0.538 176.823 176.300 -0.025 0.000 1.242 59 D CA -0.526 53.473 54.000 -0.002 0.000 0.863 59 D CB 0.547 41.361 40.800 0.024 0.000 1.382 59 D HN -0.157 nan 8.370 nan 0.000 0.444 60 E N -0.059 120.069 120.200 -0.120 0.000 2.110 60 E HA -0.070 4.287 4.350 0.012 0.000 0.193 60 E C 1.701 178.279 176.600 -0.036 0.000 0.988 60 E CA 1.088 57.409 56.400 -0.132 0.000 0.804 60 E CB -0.274 29.264 29.700 -0.270 0.000 0.745 60 E HN 0.548 nan 8.360 nan 0.000 0.458 61 F N 0.397 120.370 119.950 0.038 0.000 2.234 61 F HA -0.077 4.457 4.527 0.011 0.000 0.299 61 F C 2.500 178.310 175.800 0.018 0.000 1.087 61 F CA 0.534 58.548 58.000 0.024 0.000 1.340 61 F CB -0.285 38.742 39.000 0.045 0.000 1.031 61 F HN 0.118 nan 8.300 nan 0.000 0.500 62 G N 0.109 109.021 108.800 0.186 0.000 2.402 62 G HA2 -0.264 3.704 3.960 0.012 0.000 0.216 62 G HA3 -0.264 3.704 3.960 0.012 0.000 0.216 62 G C 1.553 176.507 174.900 0.089 0.000 1.162 62 G CA 0.674 45.843 45.100 0.115 0.000 0.777 62 G HN 0.236 nan 8.290 nan 0.000 0.539 63 K N 0.489 120.933 120.400 0.074 0.000 2.097 63 K HA -0.105 4.222 4.320 0.012 0.000 0.206 63 K C 2.207 178.856 176.600 0.082 0.000 1.049 63 K CA 1.438 57.761 56.287 0.061 0.000 0.933 63 K CB -0.366 32.157 32.500 0.038 0.000 0.717 63 K HN 0.435 nan 8.250 nan 0.000 0.442 64 N N 0.172 118.935 118.700 0.105 0.000 2.104 64 N HA -0.177 4.571 4.740 0.012 0.000 0.190 64 N C 1.849 177.423 175.510 0.107 0.000 1.024 64 N CA 1.275 54.392 53.050 0.111 0.000 0.853 64 N CB -0.031 38.545 38.487 0.147 0.000 1.008 64 N HN 0.154 nan 8.380 nan 0.000 0.424 65 I N 0.736 121.359 120.570 0.089 0.000 2.179 65 I HA -0.272 3.906 4.170 0.012 0.000 0.242 65 I C 2.055 178.251 176.117 0.132 0.000 1.088 65 I CA 1.009 62.362 61.300 0.089 0.000 1.357 65 I CB -0.203 37.835 38.000 0.064 0.000 1.051 65 I HN 0.224 nan 8.210 nan 0.000 0.409 66 I N 0.470 121.102 120.570 0.102 0.000 2.179 66 I HA -0.290 3.888 4.170 0.012 0.000 0.242 66 I C 2.473 178.648 176.117 0.095 0.000 1.088 66 I CA 1.571 62.924 61.300 0.089 0.000 1.357 66 I CB -0.455 37.581 38.000 0.061 0.000 1.051 66 I HN 0.245 nan 8.210 nan 0.000 0.409 67 E N -0.009 120.250 120.200 0.099 0.000 2.051 67 E HA -0.283 4.074 4.350 0.012 0.000 0.192 67 E C 2.136 178.804 176.600 0.113 0.000 0.991 67 E CA 1.633 58.087 56.400 0.090 0.000 0.799 67 E CB -0.296 29.456 29.700 0.086 0.000 0.748 67 E HN 0.497 nan 8.360 nan 0.000 0.449 68 Y N 1.617 121.930 120.300 0.023 0.000 2.128 68 Y HA -0.280 4.277 4.550 0.013 0.000 0.284 68 Y C 2.556 178.469 175.900 0.022 0.000 1.154 68 Y CA 1.873 59.984 58.100 0.019 0.000 1.149 68 Y CB -0.055 38.413 38.460 0.014 0.000 0.976 68 Y HN -0.075 nan 8.280 nan 0.000 0.505 69 S N 0.149 115.955 115.700 0.176 0.000 2.368 69 S HA -0.221 4.257 4.470 0.012 0.000 0.225 69 S C 2.027 176.631 174.600 0.006 0.000 1.030 69 S CA 1.420 59.671 58.200 0.085 0.000 0.999 69 S CB -0.405 62.871 63.200 0.127 0.000 0.844 69 S HN 0.429 nan 8.310 nan 0.000 0.459 70 R N 1.130 121.642 120.500 0.020 0.000 2.081 70 R HA -0.084 4.263 4.340 0.012 0.000 0.235 70 R C 2.441 178.721 176.300 -0.033 0.000 1.131 70 R CA 1.281 57.384 56.100 0.005 0.000 0.960 70 R CB -0.511 29.801 30.300 0.020 0.000 0.856 70 R HN 0.393 nan 8.270 nan 0.000 0.436 71 A N 0.731 123.510 122.820 -0.068 0.000 1.917 71 A HA -0.186 4.141 4.320 0.012 0.000 0.219 71 A C 1.850 179.351 177.584 -0.140 0.000 1.182 71 A CA 1.358 53.330 52.037 -0.109 0.000 0.633 71 A CB -0.309 18.598 19.000 -0.156 0.000 0.819 71 A HN 0.349 nan 8.150 nan 0.000 0.448 72 Q N -1.544 118.136 119.800 -0.199 0.000 2.403 72 Q HA 0.214 4.561 4.340 0.012 0.000 0.203 72 Q C 1.187 177.135 176.000 -0.087 0.000 0.932 72 Q CA 0.798 56.494 55.803 -0.180 0.000 0.945 72 Q CB 0.061 28.640 28.738 -0.264 0.000 1.045 72 Q HN 1.069 nan 8.270 nan 0.000 0.511 73 G N 0.805 109.573 108.800 -0.052 0.000 2.157 73 G HA2 -0.245 3.722 3.960 0.012 0.000 0.239 73 G HA3 -0.245 3.722 3.960 0.012 0.000 0.239 73 G C 0.187 175.091 174.900 0.007 0.000 0.982 73 G CA -0.181 44.909 45.100 -0.015 0.000 0.650 73 G HN 0.336 nan 8.290 nan 0.000 0.527 74 I N 1.533 122.111 120.570 0.012 0.000 2.529 74 I HA 0.202 4.380 4.170 0.012 0.000 0.284 74 I C 0.476 176.631 176.117 0.063 0.000 1.082 74 I CA -0.554 60.773 61.300 0.046 0.000 1.406 74 I CB 0.822 38.860 38.000 0.063 0.000 1.405 74 I HN 0.079 nan 8.210 nan 0.000 0.548 75 D N 4.909 125.361 120.400 0.086 0.000 2.382 75 D HA -0.015 4.633 4.640 0.012 0.000 0.259 75 D C 0.843 177.217 176.300 0.122 0.000 1.224 75 D CA 0.016 54.081 54.000 0.108 0.000 0.894 75 D CB 0.987 41.873 40.800 0.144 0.000 1.127 75 D HN 0.668 nan 8.370 nan 0.000 0.487 76 T N -0.446 114.165 114.554 0.095 0.000 3.134 76 T HA 0.018 4.375 4.350 0.012 0.000 0.260 76 T C 1.577 176.317 174.700 0.066 0.000 1.027 76 T CA 0.202 62.354 62.100 0.087 0.000 0.913 76 T CB -0.229 68.676 68.868 0.062 0.000 1.046 76 T HN 0.250 nan 8.240 nan 0.000 0.553 77 S N 1.037 116.782 115.700 0.075 0.000 2.469 77 S HA -0.120 4.358 4.470 0.012 0.000 0.238 77 S C 1.127 175.590 174.600 -0.229 0.000 0.998 77 S CA 0.689 58.859 58.200 -0.049 0.000 0.957 77 S CB -0.669 62.507 63.200 -0.041 0.000 0.764 77 S HN 0.725 nan 8.310 nan 0.000 0.514 78 H N -0.011 119.038 119.070 -0.034 0.000 2.528 78 H HA 0.499 5.060 4.556 0.008 0.000 0.282 78 H C -0.480 174.852 175.328 0.005 0.000 1.097 78 H CA -0.456 55.570 56.048 -0.037 0.000 1.121 78 H CB 0.139 29.887 29.762 -0.024 0.000 1.590 78 H HN 0.370 nan 8.280 nan 0.000 0.553 79 I N 1.868 122.485 120.570 0.079 0.000 2.291 79 I HA 0.126 4.303 4.170 0.012 0.000 0.292 79 I C -0.161 175.965 176.117 0.015 0.000 1.064 79 I CA -0.168 61.166 61.300 0.057 0.000 1.269 79 I CB 0.538 38.576 38.000 0.063 0.000 1.418 79 I HN 0.009 nan 8.210 nan 0.000 0.485 80 K N 5.008 125.412 120.400 0.008 0.000 2.159 80 K HA 0.434 4.761 4.320 0.012 0.000 0.266 80 K C -0.623 175.973 176.600 -0.007 0.000 0.975 80 K CA -0.642 55.636 56.287 -0.014 0.000 0.865 80 K CB 2.555 35.042 32.500 -0.023 0.000 1.087 80 K HN 0.329 nan 8.250 nan 0.000 0.446 81 V N 3.142 123.050 119.914 -0.009 0.000 2.488 81 V HA 0.123 4.250 4.120 0.012 0.000 0.277 81 V C -0.871 175.219 176.094 -0.007 0.000 1.046 81 V CA -0.023 62.276 62.300 -0.002 0.000 0.986 81 V CB 1.072 32.895 31.823 0.000 0.000 0.989 81 V HN 0.704 nan 8.190 nan 0.000 0.475 82 D N 4.286 124.681 120.400 -0.008 0.000 2.414 82 D HA 0.327 4.974 4.640 0.012 0.000 0.232 82 D C 0.792 177.091 176.300 -0.002 0.000 1.070 82 D CA -0.214 53.779 54.000 -0.012 0.000 0.839 82 D CB 1.158 41.942 40.800 -0.026 0.000 1.079 82 D HN 0.712 nan 8.370 nan 0.000 0.521 83 N N 2.300 121.001 118.700 0.003 0.000 2.453 83 N HA -0.153 4.595 4.740 0.012 0.000 0.183 83 N C 0.984 176.507 175.510 0.020 0.000 1.041 83 N CA 0.323 53.380 53.050 0.013 0.000 0.900 83 N CB 0.373 38.865 38.487 0.009 0.000 0.961 83 N HN 0.346 nan 8.380 nan 0.000 0.443 84 E N 0.154 120.361 120.200 0.012 0.000 2.435 84 E HA 0.167 4.524 4.350 0.012 0.000 0.195 84 E C -0.016 176.605 176.600 0.035 0.000 1.029 84 E CA 0.025 56.437 56.400 0.019 0.000 0.865 84 E CB 0.293 29.997 29.700 0.006 0.000 0.833 84 E HN 0.080 nan 8.360 nan 0.000 0.510 85 S N -2.047 113.668 115.700 0.025 0.000 2.790 85 S HA 0.579 5.057 4.470 0.012 0.000 0.292 85 S C -1.513 173.122 174.600 0.059 0.000 1.197 85 S CA -0.802 57.423 58.200 0.041 0.000 0.851 85 S CB -0.009 63.139 63.200 -0.088 0.000 1.217 85 S HN 0.124 nan 8.310 nan 0.000 0.526 86 F N 0.247 120.227 119.950 0.050 0.000 2.557 86 F HA 0.773 5.308 4.527 0.013 0.000 0.336 86 F C 0.103 175.957 175.800 0.089 0.000 1.058 86 F CA -0.772 57.270 58.000 0.071 0.000 0.988 86 F CB 0.287 39.339 39.000 0.087 0.000 1.275 86 F HN 0.306 nan 8.300 nan 0.000 0.488 87 T N 1.674 116.385 114.554 0.262 0.000 2.779 87 T HA 0.442 4.799 4.350 0.012 0.000 0.296 87 T C 0.548 175.446 174.700 0.329 0.000 0.938 87 T CA -0.065 62.153 62.100 0.196 0.000 1.119 87 T CB 0.481 69.497 68.868 0.246 0.000 0.891 87 T HN 1.005 nan 8.240 nan 0.000 0.526 88 G N 2.670 111.562 108.800 0.154 0.000 2.594 88 G HA2 0.565 4.532 3.960 0.012 0.000 0.243 88 G HA3 0.565 4.532 3.960 0.012 0.000 0.243 88 G C -0.179 174.877 174.900 0.260 0.000 1.229 88 G CA -0.572 44.700 45.100 0.288 0.000 0.843 88 G HN 0.904 nan 8.290 nan 0.000 0.578 89 I N -1.461 119.305 120.570 0.327 0.000 3.195 89 I HA 0.861 5.039 4.170 0.012 0.000 0.313 89 I C -1.319 174.992 176.117 0.324 0.000 1.237 89 I CA -1.646 59.748 61.300 0.156 0.000 0.963 89 I CB 2.580 40.612 38.000 0.054 0.000 1.278 89 I HN 0.692 nan 8.210 nan 0.000 0.460 90 Y N 0.388 120.672 120.300 -0.027 0.000 2.609 90 Y HA 0.780 5.337 4.550 0.012 0.000 0.336 90 Y C -2.236 173.546 175.900 -0.197 0.000 1.129 90 Y CA -1.358 56.753 58.100 0.018 0.000 1.040 90 Y CB 1.159 39.613 38.460 -0.010 0.000 1.310 90 Y HN 0.481 nan 8.280 nan 0.000 0.460 91 F N 2.049 122.135 119.950 0.228 0.000 2.492 91 F HA 0.694 5.229 4.527 0.013 0.000 0.327 91 F C -0.320 175.611 175.800 0.219 0.000 1.079 91 F CA -1.037 57.062 58.000 0.165 0.000 0.967 91 F CB 1.842 40.896 39.000 0.089 0.000 1.169 91 F HN 0.364 nan 8.300 nan 0.000 0.472 92 I N 1.859 122.658 120.570 0.381 0.000 2.378 92 I HA 0.279 4.456 4.170 0.012 0.000 0.291 92 I C -0.591 175.702 176.117 0.294 0.000 0.992 92 I CA -0.716 60.761 61.300 0.295 0.000 1.154 92 I CB 1.813 39.947 38.000 0.223 0.000 1.315 92 I HN 0.547 nan 8.210 nan 0.000 0.448 93 Q N 7.205 127.144 119.800 0.232 0.000 2.303 93 Q HA 0.374 4.722 4.340 0.012 0.000 0.257 93 Q C -0.655 175.449 176.000 0.173 0.000 0.941 93 Q CA -0.694 55.233 55.803 0.207 0.000 0.931 93 Q CB 1.319 30.170 28.738 0.187 0.000 1.215 93 Q HN 0.551 nan 8.270 nan 0.000 0.437 94 R N 2.746 123.343 120.500 0.162 0.000 2.460 94 R HA 0.458 4.805 4.340 0.012 0.000 0.303 94 R C 0.188 176.579 176.300 0.152 0.000 0.968 94 R CA 0.578 56.760 56.100 0.136 0.000 0.889 94 R CB 0.839 31.206 30.300 0.111 0.000 1.123 94 R HN 0.953 nan 8.270 nan 0.000 0.455 95 G N 2.683 111.561 108.800 0.130 0.000 2.203 95 G HA2 -0.331 3.636 3.960 0.012 0.000 0.263 95 G HA3 -0.331 3.636 3.960 0.012 0.000 0.263 95 G C -0.775 174.234 174.900 0.182 0.000 1.012 95 G CA 1.040 46.216 45.100 0.128 0.000 0.749 95 G HN 0.672 nan 8.290 nan 0.000 0.512 96 Y N -0.546 119.795 120.300 0.067 0.000 2.390 96 Y HA 0.512 5.069 4.550 0.012 0.000 0.324 96 Y C -2.291 173.648 175.900 0.066 0.000 1.151 96 Y CA -1.511 56.630 58.100 0.069 0.000 1.053 96 Y CB 2.167 40.678 38.460 0.086 0.000 1.277 96 Y HN -0.033 nan 8.280 nan 0.000 0.432 97 P HA 0.117 nan 4.420 nan 0.000 0.255 97 P C -0.408 176.707 177.300 -0.308 0.000 1.248 97 P CA 0.654 63.296 63.100 -0.763 0.000 0.807 97 P CB 0.646 31.968 31.700 -0.630 0.000 1.150 98 I N 1.893 122.389 120.570 -0.123 0.000 2.354 98 I HA 0.356 4.533 4.170 0.012 0.000 0.286 98 I C -2.531 173.585 176.117 -0.003 0.000 1.007 98 I CA -3.729 57.539 61.300 -0.052 0.000 1.167 98 I CB 0.687 38.675 38.000 -0.020 0.000 1.320 98 I HN -0.272 nan 8.210 nan 0.000 0.458 99 P HA 0.113 nan 4.420 nan 0.000 0.264 99 P C 0.469 177.791 177.300 0.038 0.000 1.179 99 P CA 0.268 63.387 63.100 0.032 0.000 0.763 99 P CB 0.348 32.064 31.700 0.027 0.000 0.806 100 M N -1.598 118.032 119.600 0.050 0.000 2.907 100 M HA -0.243 4.244 4.480 0.012 0.000 0.186 100 M C -0.075 176.253 176.300 0.047 0.000 0.631 100 M CA 1.459 56.787 55.300 0.048 0.000 0.700 100 M CB -1.304 31.322 32.600 0.043 0.000 2.523 100 M HN 0.330 nan 8.290 nan 0.000 0.323 101 K N 0.521 120.951 120.400 0.050 0.000 2.203 101 K HA 0.742 5.069 4.320 0.012 0.000 0.251 101 K C -0.284 176.356 176.600 0.067 0.000 0.944 101 K CA -0.411 55.906 56.287 0.051 0.000 0.829 101 K CB 2.193 34.717 32.500 0.040 0.000 1.125 101 K HN -0.017 nan 8.250 nan 0.000 0.430 102 S N 1.292 117.032 115.700 0.067 0.000 2.503 102 S HA 0.396 4.873 4.470 0.012 0.000 0.301 102 S C -0.848 173.798 174.600 0.077 0.000 1.087 102 S CA -0.803 57.447 58.200 0.083 0.000 1.042 102 S CB 1.669 64.920 63.200 0.083 0.000 1.043 102 S HN 0.374 nan 8.310 nan 0.000 0.489 103 E N 1.708 121.963 120.200 0.091 0.000 2.248 103 E HA 0.457 4.814 4.350 0.012 0.000 0.267 103 E C -1.161 175.472 176.600 0.056 0.000 0.877 103 E CA -0.590 55.851 56.400 0.069 0.000 0.759 103 E CB 1.660 31.412 29.700 0.087 0.000 1.182 103 E HN 0.404 nan 8.360 nan 0.000 0.418 104 L N 2.407 123.603 121.223 -0.045 0.000 2.309 104 L HA 0.544 4.891 4.340 0.012 0.000 0.282 104 L C -0.414 176.301 176.870 -0.258 0.000 1.036 104 L CA -1.082 53.648 54.840 -0.183 0.000 0.806 104 L CB 1.574 43.281 42.059 -0.587 0.000 1.220 104 L HN 0.275 nan 8.230 nan 0.000 0.429 105 V N 3.973 123.841 119.914 -0.076 0.000 2.350 105 V HA 0.421 4.548 4.120 0.012 0.000 0.285 105 V C -1.002 175.193 176.094 0.168 0.000 1.014 105 V CA -0.204 62.123 62.300 0.046 0.000 0.831 105 V CB 1.126 33.078 31.823 0.214 0.000 1.000 105 V HN 0.468 nan 8.190 nan 0.000 0.433 106 Y N 5.674 126.101 120.300 0.212 0.000 2.334 106 Y HA 0.557 5.114 4.550 0.012 0.000 0.328 106 Y C -0.442 175.543 175.900 0.141 0.000 1.130 106 Y CA -0.509 57.731 58.100 0.234 0.000 1.163 106 Y CB 1.655 40.163 38.460 0.080 0.000 1.207 106 Y HN 0.638 nan 8.280 nan 0.000 0.471 107 Y N 2.958 123.507 120.300 0.414 0.000 2.705 107 Y HA 0.325 4.882 4.550 0.012 0.000 0.355 107 Y C 0.569 176.709 175.900 0.400 0.000 1.039 107 Y CA -0.560 57.731 58.100 0.317 0.000 1.233 107 Y CB 0.681 39.299 38.460 0.263 0.000 1.103 107 Y HN 0.625 nan 8.280 nan 0.000 0.624 108 R N -0.074 120.674 120.500 0.414 0.000 2.526 108 R HA 0.204 4.552 4.340 0.012 0.000 0.346 108 R C -0.222 176.192 176.300 0.190 0.000 0.926 108 R CA -0.553 55.740 56.100 0.322 0.000 1.147 108 R CB 0.263 30.657 30.300 0.156 0.000 1.629 108 R HN 0.138 nan 8.270 nan 0.000 0.516 109 K N 1.757 122.297 120.400 0.233 0.000 2.436 109 K HA 0.101 4.428 4.320 0.012 0.000 0.282 109 K C 0.411 177.118 176.600 0.178 0.000 1.044 109 K CA 1.437 57.803 56.287 0.132 0.000 1.028 109 K CB 0.296 32.854 32.500 0.097 0.000 0.919 109 K HN 0.453 nan 8.250 nan 0.000 0.474 110 G N 2.898 111.711 108.800 0.021 0.000 2.168 110 G HA2 -0.323 3.644 3.960 0.012 0.000 0.257 110 G HA3 -0.323 3.644 3.960 0.012 0.000 0.257 110 G C 0.077 174.840 174.900 -0.229 0.000 0.997 110 G CA 0.593 45.684 45.100 -0.015 0.000 0.708 110 G HN 0.854 nan 8.290 nan 0.000 0.520 111 S N -0.705 114.713 115.700 -0.471 0.000 2.589 111 S HA 0.644 5.121 4.470 0.012 0.000 0.265 111 S C 1.932 176.224 174.600 -0.515 0.000 1.342 111 S CA 0.512 58.123 58.200 -0.982 0.000 1.005 111 S CB 1.503 64.313 63.200 -0.649 0.000 0.909 111 S HN 1.742 nan 8.310 nan 0.000 0.555 112 A N 2.214 124.752 122.820 -0.470 0.000 1.917 112 A HA 0.030 4.357 4.320 0.012 0.000 0.219 112 A C 2.264 179.752 177.584 -0.160 0.000 1.182 112 A CA 2.002 53.907 52.037 -0.220 0.000 0.633 112 A CB -1.920 16.997 19.000 -0.139 0.000 0.819 112 A HN 1.234 nan 8.150 nan 0.000 0.448 113 G N -0.303 108.401 108.800 -0.160 0.000 2.432 113 G HA2 -0.174 3.793 3.960 0.012 0.000 0.219 113 G HA3 -0.174 3.793 3.960 0.012 0.000 0.219 113 G C 1.824 176.653 174.900 -0.117 0.000 1.135 113 G CA 1.628 46.664 45.100 -0.106 0.000 0.767 113 G HN 0.974 nan 8.290 nan 0.000 0.550 114 S N -0.047 115.562 115.700 -0.151 0.000 2.555 114 S HA 0.064 4.541 4.470 0.012 0.000 0.230 114 S C 1.931 176.462 174.600 -0.115 0.000 0.978 114 S CA 0.406 58.521 58.200 -0.141 0.000 0.934 114 S CB -0.101 63.008 63.200 -0.153 0.000 0.766 114 S HN 0.441 nan 8.310 nan 0.000 0.533 115 R N 0.137 120.575 120.500 -0.104 0.000 2.334 115 R HA 0.357 4.704 4.340 0.012 0.000 0.216 115 R C -0.098 176.165 176.300 -0.061 0.000 0.905 115 R CA -0.412 55.642 56.100 -0.077 0.000 1.064 115 R CB -0.185 30.072 30.300 -0.072 0.000 1.046 115 R HN 0.329 nan 8.270 nan 0.000 0.508 116 L N 1.899 123.084 121.223 -0.063 0.000 2.678 116 L HA -0.095 4.252 4.340 0.012 0.000 0.285 116 L C 0.091 176.932 176.870 -0.048 0.000 1.233 116 L CA 0.775 55.586 54.840 -0.049 0.000 0.920 116 L CB 0.328 42.352 42.059 -0.057 0.000 1.176 116 L HN 0.187 nan 8.230 nan 0.000 0.495 117 S N 3.581 119.262 115.700 -0.031 0.000 2.685 117 S HA 0.678 5.156 4.470 0.012 0.000 0.282 117 S C -2.332 172.258 174.600 -0.016 0.000 1.159 117 S CA -0.930 57.253 58.200 -0.029 0.000 0.833 117 S CB 1.645 64.830 63.200 -0.024 0.000 1.151 117 S HN 0.395 nan 8.310 nan 0.000 0.485 118 P HA -0.051 nan 4.420 nan 0.000 0.217 118 P C 0.753 178.059 177.300 0.011 0.000 1.148 118 P CA 1.276 64.375 63.100 -0.002 0.000 0.828 118 P CB -0.045 31.655 31.700 0.001 0.000 0.783 119 E N -0.695 119.510 120.200 0.008 0.000 2.333 119 E HA -0.150 4.208 4.350 0.012 0.000 0.198 119 E C 1.189 177.802 176.600 0.022 0.000 1.007 119 E CA 0.980 57.387 56.400 0.013 0.000 0.845 119 E CB -0.848 28.855 29.700 0.005 0.000 0.766 119 E HN 0.356 nan 8.360 nan 0.000 0.507 120 D N -0.468 119.947 120.400 0.025 0.000 2.349 120 D HA -0.001 4.647 4.640 0.012 0.000 0.215 120 D C -0.071 176.277 176.300 0.079 0.000 1.016 120 D CA 0.233 54.262 54.000 0.048 0.000 0.870 120 D CB 0.440 41.263 40.800 0.038 0.000 0.917 120 D HN 0.111 nan 8.370 nan 0.000 0.524 121 I N 1.839 122.446 120.570 0.062 0.000 2.330 121 I HA 0.110 4.287 4.170 0.012 0.000 0.286 121 I C 0.374 176.542 176.117 0.085 0.000 1.025 121 I CA -0.744 60.600 61.300 0.074 0.000 1.197 121 I CB 0.323 38.348 38.000 0.041 0.000 1.358 121 I HN -0.172 nan 8.210 nan 0.000 0.467 122 N N 5.842 124.617 118.700 0.126 0.000 2.444 122 N HA 0.102 4.849 4.740 0.012 0.000 0.271 122 N C 0.914 176.497 175.510 0.122 0.000 1.069 122 N CA -0.210 52.916 53.050 0.126 0.000 0.965 122 N CB 1.547 40.128 38.487 0.158 0.000 1.092 122 N HN 0.486 nan 8.380 nan 0.000 0.476 123 E N 2.886 123.137 120.200 0.085 0.000 2.049 123 E HA -0.245 4.112 4.350 0.012 0.000 0.198 123 E C 1.008 177.650 176.600 0.070 0.000 1.007 123 E CA 1.333 57.773 56.400 0.066 0.000 0.809 123 E CB 0.023 29.755 29.700 0.052 0.000 0.749 123 E HN 0.638 nan 8.360 nan 0.000 0.450 124 N N 0.487 119.240 118.700 0.088 0.000 2.084 124 N HA -0.189 4.558 4.740 0.012 0.000 0.190 124 N C 1.785 177.364 175.510 0.116 0.000 1.030 124 N CA 1.085 54.189 53.050 0.089 0.000 0.849 124 N CB -0.574 37.968 38.487 0.090 0.000 1.012 124 N HN 0.282 nan 8.380 nan 0.000 0.423 125 Y N 1.898 122.202 120.300 0.008 0.000 2.128 125 Y HA -0.225 4.329 4.550 0.006 0.000 0.284 125 Y C 2.373 178.249 175.900 -0.040 0.000 1.154 125 Y CA 1.256 59.343 58.100 -0.021 0.000 1.149 125 Y CB -0.128 38.301 38.460 -0.052 0.000 0.976 125 Y HN -0.208 nan 8.280 nan 0.000 0.505 126 V N 0.662 120.529 119.914 -0.078 0.000 2.358 126 V HA -0.291 3.836 4.120 0.012 0.000 0.246 126 V C 2.256 178.281 176.094 -0.115 0.000 1.047 126 V CA 2.156 64.367 62.300 -0.148 0.000 1.035 126 V CB -0.565 31.237 31.823 -0.035 0.000 0.658 126 V HN 0.358 nan 8.190 nan 0.000 0.452 127 R N 0.344 120.814 120.500 -0.050 0.000 2.152 127 R HA -0.094 4.253 4.340 0.012 0.000 0.232 127 R C 1.772 178.042 176.300 -0.050 0.000 1.117 127 R CA 1.181 57.261 56.100 -0.033 0.000 0.981 127 R CB -0.298 30.002 30.300 -0.001 0.000 0.870 127 R HN 0.501 nan 8.270 nan 0.000 0.451 128 N N 0.516 119.172 118.700 -0.073 0.000 2.521 128 N HA -0.049 4.698 4.740 0.012 0.000 0.188 128 N C 0.105 175.546 175.510 -0.115 0.000 1.146 128 N CA 0.471 53.475 53.050 -0.076 0.000 0.893 128 N CB 0.229 38.689 38.487 -0.045 0.000 0.975 128 N HN 0.177 nan 8.380 nan 0.000 0.451 129 S N -0.839 114.769 115.700 -0.153 0.000 2.687 129 S HA 0.424 4.901 4.470 0.012 0.000 0.283 129 S C 1.103 175.657 174.600 -0.077 0.000 1.170 129 S CA -0.787 57.330 58.200 -0.138 0.000 1.008 129 S CB 2.215 65.300 63.200 -0.190 0.000 1.026 129 S HN 0.003 nan 8.310 nan 0.000 0.541 130 R N -0.521 119.948 120.500 -0.051 0.000 2.127 130 R HA 0.374 4.721 4.340 0.012 0.000 0.217 130 R C 0.033 176.324 176.300 -0.017 0.000 1.074 130 R CA 0.598 56.681 56.100 -0.029 0.000 0.991 130 R CB -0.207 30.081 30.300 -0.019 0.000 0.895 130 R HN 0.655 nan 8.270 nan 0.000 0.450 131 L N -0.177 121.041 121.223 -0.009 0.000 2.545 131 L HA 0.393 4.740 4.340 0.012 0.000 0.258 131 L C -1.654 175.227 176.870 0.018 0.000 0.942 131 L CA -0.868 53.977 54.840 0.009 0.000 0.855 131 L CB 2.299 44.396 42.059 0.063 0.000 1.374 131 L HN -0.309 nan 8.230 nan 0.000 0.411 132 V N 2.906 122.820 119.914 -0.000 0.000 2.459 132 V HA 0.475 4.603 4.120 0.012 0.000 0.295 132 V C -0.917 175.247 176.094 0.116 0.000 1.029 132 V CA -0.482 61.852 62.300 0.057 0.000 0.874 132 V CB 1.489 33.356 31.823 0.074 0.000 0.985 132 V HN 0.829 nan 8.190 nan 0.000 0.438 133 H N 2.619 121.697 119.070 0.013 0.000 2.524 133 H HA 0.811 5.374 4.556 0.012 0.000 0.353 133 H C -0.386 174.898 175.328 -0.075 0.000 1.136 133 H CA 0.157 56.148 56.048 -0.095 0.000 1.193 133 H CB 2.023 31.478 29.762 -0.512 0.000 1.558 133 H HN 0.717 nan 8.280 nan 0.000 0.515 134 S N 1.769 117.038 115.700 -0.718 0.000 2.790 134 S HA 0.678 5.156 4.470 0.012 0.000 0.292 134 S C -1.146 173.046 174.600 -0.681 0.000 1.197 134 S CA -0.028 57.791 58.200 -0.634 0.000 0.851 134 S CB 0.906 63.875 63.200 -0.385 0.000 1.217 134 S HN 1.012 nan 8.310 nan 0.000 0.526 135 T N -2.034 112.314 114.554 -0.343 0.000 2.812 135 T HA 0.600 4.957 4.350 0.012 0.000 0.294 135 T C 1.059 175.713 174.700 -0.077 0.000 1.159 135 T CA -0.021 61.972 62.100 -0.179 0.000 1.008 135 T CB 0.820 69.638 68.868 -0.084 0.000 1.289 135 T HN 0.848 nan 8.240 nan 0.000 0.514 136 G N -0.268 108.547 108.800 0.026 0.000 2.598 136 G HA2 0.068 4.035 3.960 0.012 0.000 0.215 136 G HA3 0.068 4.035 3.960 0.012 0.000 0.215 136 G C 1.217 176.180 174.900 0.105 0.000 1.131 136 G CA 0.311 45.508 45.100 0.160 0.000 0.785 136 G HN 0.742 nan 8.290 nan 0.000 0.539 137 I N 0.837 121.397 120.570 -0.016 0.000 2.202 137 I HA -0.154 4.023 4.170 0.012 0.000 0.242 137 I C 2.934 178.918 176.117 -0.222 0.000 1.091 137 I CA 1.405 62.622 61.300 -0.137 0.000 1.368 137 I CB -0.485 37.453 38.000 -0.104 0.000 1.058 137 I HN 0.062 nan 8.210 nan 0.000 0.410 138 T N 1.573 116.026 114.554 -0.169 0.000 2.759 138 T HA -0.142 4.216 4.350 0.012 0.000 0.269 138 T C 1.923 176.499 174.700 -0.206 0.000 1.042 138 T CA 1.232 63.221 62.100 -0.186 0.000 1.140 138 T CB -0.361 68.404 68.868 -0.172 0.000 0.864 138 T HN 0.246 nan 8.240 nan 0.000 0.455 139 L N 0.565 121.690 121.223 -0.163 0.000 2.131 139 L HA -0.059 4.288 4.340 0.012 0.000 0.210 139 L C 2.906 179.588 176.870 -0.314 0.000 1.092 139 L CA 1.097 55.875 54.840 -0.103 0.000 0.759 139 L CB -0.561 41.572 42.059 0.124 0.000 0.903 139 L HN 0.256 nan 8.230 nan 0.000 0.435 140 A N 0.492 122.887 122.820 -0.709 0.000 2.021 140 A HA -0.038 4.290 4.320 0.012 0.000 0.216 140 A C 2.188 179.346 177.584 -0.711 0.000 1.163 140 A CA 0.764 51.988 52.037 -1.355 0.000 0.676 140 A CB -0.450 17.466 19.000 -1.808 0.000 0.818 140 A HN 0.495 nan 8.150 nan 0.000 0.453 141 I N -2.241 118.051 120.570 -0.463 0.000 2.493 141 I HA 0.013 4.190 4.170 0.012 0.000 0.254 141 I C 0.690 176.658 176.117 -0.247 0.000 1.160 141 I CA 1.125 62.222 61.300 -0.337 0.000 1.445 141 I CB -0.358 37.482 38.000 -0.266 0.000 1.086 141 I HN 0.356 nan 8.210 nan 0.000 0.433 142 S N -0.717 114.855 115.700 -0.213 0.000 2.611 142 S HA 0.226 4.703 4.470 0.012 0.000 0.270 142 S C -0.262 174.270 174.600 -0.113 0.000 1.131 142 S CA -0.619 57.495 58.200 -0.144 0.000 0.826 142 S CB 1.406 64.536 63.200 -0.116 0.000 1.095 142 S HN 0.098 nan 8.310 nan 0.000 0.461 143 D N 1.756 122.113 120.400 -0.072 0.000 2.123 143 D HA -0.133 4.515 4.640 0.012 0.000 0.196 143 D C 1.892 178.163 176.300 -0.048 0.000 0.992 143 D CA 1.989 55.964 54.000 -0.043 0.000 0.833 143 D CB -0.439 40.347 40.800 -0.023 0.000 0.954 143 D HN 0.724 nan 8.370 nan 0.000 0.455 144 N N 1.270 119.938 118.700 -0.053 0.000 2.188 144 N HA -0.107 4.640 4.740 0.012 0.000 0.184 144 N C 1.860 177.331 175.510 -0.065 0.000 1.018 144 N CA 1.215 54.235 53.050 -0.050 0.000 0.858 144 N CB -0.316 38.145 38.487 -0.044 0.000 0.989 144 N HN 0.101 nan 8.380 nan 0.000 0.426 145 A N 2.089 124.856 122.820 -0.087 0.000 1.877 145 A HA -0.189 4.138 4.320 0.012 0.000 0.216 145 A C 2.271 179.783 177.584 -0.118 0.000 1.186 145 A CA 1.710 53.682 52.037 -0.107 0.000 0.620 145 A CB -0.715 18.205 19.000 -0.132 0.000 0.822 145 A HN 0.411 nan 8.150 nan 0.000 0.443 146 K N -0.437 119.897 120.400 -0.110 0.000 2.063 146 K HA -0.214 4.113 4.320 0.012 0.000 0.208 146 K C 1.723 178.270 176.600 -0.089 0.000 1.048 146 K CA 1.714 57.943 56.287 -0.096 0.000 0.928 146 K CB -0.181 32.292 32.500 -0.044 0.000 0.713 146 K HN 0.427 nan 8.250 nan 0.000 0.442 147 E N 0.236 120.400 120.200 -0.060 0.000 2.153 147 E HA -0.156 4.201 4.350 0.012 0.000 0.194 147 E C 1.925 178.491 176.600 -0.057 0.000 0.988 147 E CA 1.024 57.399 56.400 -0.042 0.000 0.811 147 E CB -0.161 29.527 29.700 -0.020 0.000 0.746 147 E HN 0.468 nan 8.360 nan 0.000 0.466 148 A N 1.022 123.796 122.820 -0.076 0.000 1.902 148 A HA -0.124 4.203 4.320 0.012 0.000 0.217 148 A C 2.596 180.100 177.584 -0.134 0.000 1.181 148 A CA 1.272 53.261 52.037 -0.079 0.000 0.623 148 A CB -0.565 18.391 19.000 -0.074 0.000 0.818 148 A HN 0.135 nan 8.150 nan 0.000 0.443 149 V N 0.085 119.868 119.914 -0.217 0.000 2.358 149 V HA -0.232 3.896 4.120 0.012 0.000 0.246 149 V C 2.400 178.223 176.094 -0.453 0.000 1.047 149 V CA 1.882 63.928 62.300 -0.423 0.000 1.035 149 V CB -0.611 30.894 31.823 -0.530 0.000 0.658 149 V HN 0.570 nan 8.190 nan 0.000 0.452 150 I N -0.078 120.348 120.570 -0.241 0.000 2.226 150 I HA -0.284 3.894 4.170 0.012 0.000 0.245 150 I C 2.566 178.684 176.117 0.002 0.000 1.100 150 I CA 1.844 63.104 61.300 -0.067 0.000 1.374 150 I CB -0.364 37.667 38.000 0.052 0.000 1.057 150 I HN 0.275 nan 8.210 nan 0.000 0.413 151 K N 1.212 121.602 120.400 -0.016 0.000 2.057 151 K HA -0.147 4.180 4.320 0.012 0.000 0.206 151 K C 2.216 178.828 176.600 0.020 0.000 1.050 151 K CA 1.376 57.677 56.287 0.024 0.000 0.935 151 K CB -0.082 32.427 32.500 0.015 0.000 0.715 151 K HN 0.271 nan 8.250 nan 0.000 0.439 152 A N 0.637 123.447 122.820 -0.017 0.000 1.930 152 A HA -0.111 4.217 4.320 0.012 0.000 0.217 152 A C 1.853 179.499 177.584 0.102 0.000 1.175 152 A CA 1.054 53.106 52.037 0.026 0.000 0.627 152 A CB -0.638 18.364 19.000 0.004 0.000 0.815 152 A HN 0.333 nan 8.150 nan 0.000 0.443 153 F N 0.140 119.918 119.950 -0.286 0.000 2.293 153 F HA -0.039 4.494 4.527 0.011 0.000 0.300 153 F C 2.273 177.820 175.800 -0.422 0.000 1.086 153 F CA 1.363 59.040 58.000 -0.539 0.000 1.375 153 F CB -0.694 37.633 39.000 -1.121 0.000 1.045 153 F HN 0.378 nan 8.300 nan 0.000 0.516 154 E N 0.494 120.720 120.200 0.042 0.000 2.152 154 E HA -0.119 4.238 4.350 0.012 0.000 0.192 154 E C 1.984 178.658 176.600 0.123 0.000 0.983 154 E CA 1.145 57.686 56.400 0.234 0.000 0.818 154 E CB -0.363 29.486 29.700 0.248 0.000 0.758 154 E HN 0.410 nan 8.360 nan 0.000 0.467 155 L N -0.014 121.251 121.223 0.069 0.000 2.341 155 L HA 0.273 4.620 4.340 0.012 0.000 0.214 155 L C 1.049 177.928 176.870 0.014 0.000 1.115 155 L CA 0.158 55.023 54.840 0.043 0.000 0.820 155 L CB -0.300 41.780 42.059 0.035 0.000 0.944 155 L HN 0.044 nan 8.230 nan 0.000 0.452 156 A N 0.128 122.945 122.820 -0.006 0.000 2.445 156 A HA 0.105 4.432 4.320 0.012 0.000 0.242 156 A C 1.169 178.729 177.584 -0.041 0.000 1.075 156 A CA -0.120 51.891 52.037 -0.043 0.000 0.777 156 A CB 0.401 19.341 19.000 -0.100 0.000 1.013 156 A HN 0.171 nan 8.150 nan 0.000 0.493 157 K N 0.343 120.719 120.400 -0.041 0.000 2.103 157 K HA -0.013 4.314 4.320 0.012 0.000 0.204 157 K C 0.639 177.218 176.600 -0.035 0.000 1.052 157 K CA 1.544 57.814 56.287 -0.028 0.000 0.945 157 K CB -0.099 32.387 32.500 -0.025 0.000 0.722 157 K HN 0.878 nan 8.250 nan 0.000 0.443 158 S N -0.337 115.328 115.700 -0.059 0.000 2.596 158 S HA 0.615 5.092 4.470 0.012 0.000 0.270 158 S C -1.230 173.278 174.600 -0.152 0.000 1.155 158 S CA -1.191 56.966 58.200 -0.072 0.000 0.827 158 S CB 2.384 65.578 63.200 -0.010 0.000 1.130 158 S HN 0.080 nan 8.310 nan 0.000 0.467 159 R N 0.203 120.576 120.500 -0.212 0.000 2.725 159 R HA 0.819 5.166 4.340 0.012 0.000 0.277 159 R C -1.230 174.946 176.300 -0.207 0.000 0.987 159 R CA -0.655 55.204 56.100 -0.402 0.000 0.901 159 R CB 2.227 31.976 30.300 -0.920 0.000 1.207 159 R HN 0.714 nan 8.270 nan 0.000 0.463 160 S N 1.394 117.022 115.700 -0.119 0.000 2.548 160 S HA 0.780 5.257 4.470 0.012 0.000 0.286 160 S C -1.844 172.794 174.600 0.064 0.000 1.098 160 S CA -0.643 57.599 58.200 0.070 0.000 0.930 160 S CB 1.220 64.598 63.200 0.297 0.000 1.070 160 S HN 0.389 nan 8.310 nan 0.000 0.480 161 L N 3.301 124.567 121.223 0.072 0.000 2.482 161 L HA 0.627 4.974 4.340 0.012 0.000 0.263 161 L C -1.656 175.235 176.870 0.035 0.000 0.957 161 L CA -0.305 54.540 54.840 0.008 0.000 0.836 161 L CB 2.191 44.329 42.059 0.131 0.000 1.324 161 L HN 0.676 nan 8.230 nan 0.000 0.406 162 D N 1.660 122.061 120.400 0.002 0.000 2.233 162 D HA 0.283 4.930 4.640 0.012 0.000 0.240 162 D C 0.931 177.248 176.300 0.029 0.000 1.074 162 D CA 0.339 54.379 54.000 0.066 0.000 0.838 162 D CB 2.024 42.914 40.800 0.149 0.000 1.124 162 D HN 0.772 nan 8.370 nan 0.000 0.475 163 T N 1.355 115.928 114.554 0.031 0.000 2.821 163 T HA -0.164 4.193 4.350 0.012 0.000 0.267 163 T C 1.108 175.854 174.700 0.077 0.000 1.046 163 T CA 0.102 62.231 62.100 0.049 0.000 1.139 163 T CB -0.303 68.594 68.868 0.048 0.000 0.871 163 T HN 0.508 nan 8.240 nan 0.000 0.454 164 N N 1.748 120.489 118.700 0.069 0.000 2.726 164 N HA -0.141 4.606 4.740 0.012 0.000 0.287 164 N C -0.902 174.688 175.510 0.134 0.000 1.052 164 N CA 0.209 53.309 53.050 0.083 0.000 0.805 164 N CB -1.576 36.954 38.487 0.072 0.000 0.944 164 N HN 0.671 nan 8.380 nan 0.000 0.574 165 I N 2.760 123.410 120.570 0.133 0.000 2.363 165 I HA 0.050 4.227 4.170 0.012 0.000 0.292 165 I C 0.828 177.064 176.117 0.198 0.000 1.075 165 I CA -0.196 61.223 61.300 0.198 0.000 1.333 165 I CB 0.460 38.496 38.000 0.060 0.000 1.415 165 I HN -0.082 nan 8.210 nan 0.000 0.502 166 R N 7.864 128.529 120.500 0.276 0.000 2.280 166 R HA 0.263 4.610 4.340 0.012 0.000 0.326 166 R C -1.903 174.566 176.300 0.283 0.000 1.080 166 R CA -1.873 54.349 56.100 0.202 0.000 1.002 166 R CB 0.764 31.132 30.300 0.114 0.000 1.136 166 R HN 0.336 nan 8.270 nan 0.000 0.509 167 P HA -0.184 nan 4.420 nan 0.000 0.217 167 P C 0.889 178.319 177.300 0.217 0.000 1.148 167 P CA 1.299 64.541 63.100 0.238 0.000 0.834 167 P CB 0.345 32.122 31.700 0.129 0.000 0.783 168 K N -0.826 119.669 120.400 0.158 0.000 2.280 168 K HA -0.063 4.265 4.320 0.012 0.000 0.202 168 K C 1.622 178.236 176.600 0.023 0.000 1.047 168 K CA 0.935 57.290 56.287 0.114 0.000 0.942 168 K CB -0.422 32.183 32.500 0.175 0.000 0.739 168 K HN 0.265 nan 8.250 nan 0.000 0.457 169 L N -1.047 120.143 121.223 -0.054 0.000 2.558 169 L HA 0.033 4.380 4.340 0.012 0.000 0.225 169 L C 0.167 176.829 176.870 -0.347 0.000 1.128 169 L CA -0.040 54.617 54.840 -0.305 0.000 0.868 169 L CB -0.029 41.720 42.059 -0.518 0.000 1.006 169 L HN 0.123 nan 8.230 nan 0.000 0.454 170 W N -1.178 120.093 121.300 -0.049 0.000 2.689 170 W HA 0.237 4.904 4.660 0.012 0.000 0.340 170 W C 1.574 178.079 176.519 -0.024 0.000 1.060 170 W CA -0.543 56.780 57.345 -0.036 0.000 1.218 170 W CB 1.452 30.896 29.460 -0.027 0.000 1.410 170 W HN -0.182 nan 8.180 nan 0.000 0.528 171 S N 0.029 115.881 115.700 0.254 0.000 2.423 171 S HA 0.001 4.479 4.470 0.012 0.000 0.231 171 S C 0.585 175.257 174.600 0.119 0.000 1.014 171 S CA 0.880 59.163 58.200 0.139 0.000 0.965 171 S CB -0.389 62.874 63.200 0.105 0.000 0.785 171 S HN 0.490 nan 8.310 nan 0.000 0.495 172 S N -0.916 114.864 115.700 0.135 0.000 2.567 172 S HA 0.581 5.059 4.470 0.012 0.000 0.270 172 S C 0.046 174.640 174.600 -0.011 0.000 1.152 172 S CA -0.878 57.354 58.200 0.055 0.000 0.835 172 S CB 0.692 63.905 63.200 0.022 0.000 1.115 172 S HN -0.026 nan 8.310 nan 0.000 0.459 173 L N 1.270 122.461 121.223 -0.053 0.000 2.131 173 L HA 0.073 4.420 4.340 0.012 0.000 0.210 173 L C 2.659 179.409 176.870 -0.200 0.000 1.092 173 L CA 2.143 56.893 54.840 -0.150 0.000 0.759 173 L CB -1.414 40.590 42.059 -0.092 0.000 0.903 173 L HN 1.012 nan 8.230 nan 0.000 0.435 174 E N 0.060 120.186 120.200 -0.123 0.000 2.077 174 E HA -0.258 4.099 4.350 0.012 0.000 0.193 174 E C 2.192 178.695 176.600 -0.161 0.000 0.989 174 E CA 1.345 57.675 56.400 -0.117 0.000 0.800 174 E CB -0.056 29.606 29.700 -0.064 0.000 0.746 174 E HN 0.184 nan 8.360 nan 0.000 0.452 175 K N 0.387 120.703 120.400 -0.139 0.000 2.063 175 K HA -0.051 4.276 4.320 0.012 0.000 0.208 175 K C 1.885 178.209 176.600 -0.460 0.000 1.048 175 K CA 1.750 57.960 56.287 -0.127 0.000 0.928 175 K CB -0.846 31.694 32.500 0.066 0.000 0.713 175 K HN 0.161 nan 8.250 nan 0.000 0.442 176 A N 1.032 123.289 122.820 -0.938 0.000 1.877 176 A HA -0.211 4.116 4.320 0.012 0.000 0.216 176 A C 2.187 179.297 177.584 -0.789 0.000 1.186 176 A CA 2.092 53.055 52.037 -1.790 0.000 0.620 176 A CB -0.700 17.212 19.000 -1.812 0.000 0.822 176 A HN 0.471 nan 8.150 nan 0.000 0.443 177 K N -0.585 119.536 120.400 -0.465 0.000 2.009 177 K HA -0.207 4.120 4.320 0.012 0.000 0.210 177 K C 1.758 178.252 176.600 -0.177 0.000 1.049 177 K CA 1.768 57.908 56.287 -0.245 0.000 0.929 177 K CB -0.162 32.238 32.500 -0.166 0.000 0.714 177 K HN 0.372 nan 8.250 nan 0.000 0.440 178 E N 0.061 120.163 120.200 -0.163 0.000 2.208 178 E HA -0.085 4.272 4.350 0.012 0.000 0.193 178 E C 2.033 178.596 176.600 -0.062 0.000 0.988 178 E CA 1.181 57.529 56.400 -0.088 0.000 0.828 178 E CB -0.274 29.389 29.700 -0.061 0.000 0.763 178 E HN 0.401 nan 8.360 nan 0.000 0.478 179 T N 1.561 116.059 114.554 -0.094 0.000 2.777 179 T HA -0.026 4.332 4.350 0.012 0.000 0.266 179 T C 2.134 176.848 174.700 0.023 0.000 1.040 179 T CA 0.775 62.878 62.100 0.005 0.000 1.141 179 T CB -0.103 68.831 68.868 0.109 0.000 0.868 179 T HN 0.097 nan 8.240 nan 0.000 0.444 180 I N 0.634 121.185 120.570 -0.031 0.000 2.286 180 I HA -0.065 4.113 4.170 0.012 0.000 0.245 180 I C 2.243 178.391 176.117 0.052 0.000 1.104 180 I CA 0.979 62.295 61.300 0.027 0.000 1.397 180 I CB -0.370 37.632 38.000 0.003 0.000 1.072 180 I HN 0.164 nan 8.210 nan 0.000 0.417 181 L N -0.120 121.116 121.223 0.021 0.000 2.127 181 L HA -0.250 4.097 4.340 0.012 0.000 0.211 181 L C 2.714 179.612 176.870 0.047 0.000 1.089 181 L CA 1.292 56.155 54.840 0.038 0.000 0.757 181 L CB -0.535 41.527 42.059 0.004 0.000 0.899 181 L HN 0.253 nan 8.230 nan 0.000 0.434 182 S N -0.193 115.531 115.700 0.040 0.000 2.383 182 S HA -0.119 4.359 4.470 0.012 0.000 0.227 182 S C 1.970 176.621 174.600 0.085 0.000 1.026 182 S CA 0.768 58.993 58.200 0.042 0.000 0.981 182 S CB -0.002 63.221 63.200 0.037 0.000 0.818 182 S HN 0.210 nan 8.310 nan 0.000 0.472 183 I N 1.723 122.379 120.570 0.144 0.000 2.252 183 I HA -0.109 4.068 4.170 0.012 0.000 0.245 183 I C 2.180 178.470 176.117 0.288 0.000 1.102 183 I CA 1.193 62.664 61.300 0.285 0.000 1.385 183 I CB -1.314 36.846 38.000 0.265 0.000 1.064 183 I HN 0.355 nan 8.210 nan 0.000 0.414 184 L N 0.407 121.742 121.223 0.186 0.000 2.131 184 L HA -0.218 4.129 4.340 0.012 0.000 0.210 184 L C 2.603 179.530 176.870 0.095 0.000 1.092 184 L CA 1.209 56.141 54.840 0.153 0.000 0.759 184 L CB -0.612 41.534 42.059 0.146 0.000 0.903 184 L HN 0.273 nan 8.230 nan 0.000 0.435 185 K N 0.917 121.349 120.400 0.052 0.000 2.025 185 K HA -0.226 4.102 4.320 0.012 0.000 0.207 185 K C 2.234 178.794 176.600 -0.066 0.000 1.049 185 K CA 1.472 57.757 56.287 -0.004 0.000 0.933 185 K CB 0.018 32.508 32.500 -0.017 0.000 0.714 185 K HN 0.107 nan 8.250 nan 0.000 0.438 186 K N -0.846 119.472 120.400 -0.135 0.000 2.097 186 K HA -0.071 4.256 4.320 0.012 0.000 0.205 186 K C -0.220 176.032 176.600 -0.579 0.000 1.050 186 K CA 0.976 56.998 56.287 -0.441 0.000 0.938 186 K CB 0.165 32.251 32.500 -0.690 0.000 0.718 186 K HN 0.092 nan 8.250 nan 0.000 0.442 187 Y N 0.511 120.848 120.300 0.061 0.000 2.499 187 Y HA 0.205 4.762 4.550 0.013 0.000 0.347 187 Y C -0.486 175.414 175.900 -0.000 0.000 0.987 187 Y CA -1.576 56.543 58.100 0.032 0.000 1.044 187 Y CB 1.354 39.841 38.460 0.045 0.000 1.245 187 Y HN -0.106 nan 8.280 nan 0.000 0.461 188 D N 2.523 123.004 120.400 0.136 0.000 2.424 188 D HA 0.206 4.853 4.640 0.012 0.000 0.244 188 D C -0.477 175.836 176.300 0.022 0.000 1.134 188 D CA 0.476 54.515 54.000 0.065 0.000 0.881 188 D CB 0.888 41.714 40.800 0.043 0.000 1.191 188 D HN 0.252 nan 8.370 nan 0.000 0.445 189 I N 2.143 122.719 120.570 0.010 0.000 2.382 189 I HA 0.077 4.254 4.170 0.012 0.000 0.286 189 I C 1.433 177.545 176.117 -0.009 0.000 1.002 189 I CA -0.383 60.892 61.300 -0.041 0.000 1.135 189 I CB 1.637 39.627 38.000 -0.018 0.000 1.288 189 I HN 0.493 nan 8.210 nan 0.000 0.448 190 E N 5.414 125.606 120.200 -0.014 0.000 2.028 190 E HA -0.043 4.314 4.350 0.012 0.000 0.191 190 E C -0.230 176.384 176.600 0.024 0.000 0.988 190 E CA 1.267 57.692 56.400 0.041 0.000 0.799 190 E CB 0.513 30.262 29.700 0.080 0.000 0.755 190 E HN 0.425 nan 8.360 nan 0.000 0.447 191 V N 1.842 121.771 119.914 0.025 0.000 2.443 191 V HA 0.322 4.449 4.120 0.012 0.000 0.293 191 V C -0.903 175.205 176.094 0.024 0.000 1.021 191 V CA -0.785 61.532 62.300 0.029 0.000 0.848 191 V CB 1.486 33.372 31.823 0.106 0.000 0.998 191 V HN 0.197 nan 8.190 nan 0.000 0.424 192 L N 6.606 127.811 121.223 -0.030 0.000 2.296 192 L HA 0.709 5.056 4.340 0.012 0.000 0.286 192 L C -0.699 176.120 176.870 -0.085 0.000 1.023 192 L CA 0.099 54.892 54.840 -0.079 0.000 0.812 192 L CB 1.308 43.235 42.059 -0.219 0.000 1.223 192 L HN 0.544 nan 8.230 nan 0.000 0.421 193 I N 4.854 125.402 120.570 -0.036 0.000 2.354 193 I HA 0.701 4.879 4.170 0.012 0.000 0.292 193 I C 0.337 176.436 176.117 -0.030 0.000 0.989 193 I CA 0.121 61.403 61.300 -0.030 0.000 1.188 193 I CB 1.781 39.805 38.000 0.040 0.000 1.342 193 I HN 0.665 nan 8.210 nan 0.000 0.457 194 T N 3.210 117.747 114.554 -0.029 0.000 2.648 194 T HA 0.627 4.984 4.350 0.012 0.000 0.304 194 T C -2.206 172.410 174.700 -0.140 0.000 1.312 194 T CA -0.487 61.597 62.100 -0.027 0.000 1.023 194 T CB 1.282 70.158 68.868 0.014 0.000 1.612 194 T HN 0.755 nan 8.240 nan 0.000 0.487 195 D N -0.828 119.446 120.400 -0.209 0.000 2.643 195 D HA 0.484 5.132 4.640 0.012 0.000 0.283 195 D C -2.437 173.652 176.300 -0.352 0.000 1.242 195 D CA -1.276 52.446 54.000 -0.463 0.000 0.863 195 D CB 0.544 41.208 40.800 -0.225 0.000 1.382 195 D HN 0.220 nan 8.370 nan 0.000 0.444 196 P HA -0.088 nan 4.420 nan 0.000 0.215 196 P C 0.436 177.752 177.300 0.027 0.000 1.153 196 P CA 1.208 64.297 63.100 -0.017 0.000 0.853 196 P CB 0.143 31.852 31.700 0.015 0.000 0.788 197 D N -0.690 119.706 120.400 -0.006 0.000 2.117 197 D HA -0.145 4.502 4.640 0.012 0.000 0.197 197 D C 1.520 177.836 176.300 0.026 0.000 0.987 197 D CA 1.204 55.212 54.000 0.015 0.000 0.829 197 D CB -0.828 39.978 40.800 0.010 0.000 0.961 197 D HN 0.147 nan 8.370 nan 0.000 0.460 198 D N -0.392 120.027 120.400 0.031 0.000 2.144 198 D HA -0.066 4.582 4.640 0.012 0.000 0.200 198 D C 1.944 178.302 176.300 0.096 0.000 0.978 198 D CA 1.016 55.047 54.000 0.052 0.000 0.833 198 D CB -0.431 40.404 40.800 0.058 0.000 0.961 198 D HN 0.143 nan 8.370 nan 0.000 0.470 199 T N 0.355 115.000 114.554 0.152 0.000 2.904 199 T HA -0.118 4.239 4.350 0.012 0.000 0.267 199 T C 1.794 176.545 174.700 0.085 0.000 1.059 199 T CA 1.083 63.305 62.100 0.203 0.000 1.137 199 T CB 0.032 69.128 68.868 0.380 0.000 0.879 199 T HN 0.005 nan 8.240 nan 0.000 0.467 200 K N 1.547 121.989 120.400 0.070 0.000 2.063 200 K HA -0.006 4.322 4.320 0.012 0.000 0.208 200 K C 1.925 178.528 176.600 0.004 0.000 1.048 200 K CA 1.367 57.672 56.287 0.030 0.000 0.928 200 K CB -0.671 31.847 32.500 0.030 0.000 0.713 200 K HN 0.346 nan 8.250 nan 0.000 0.442 201 I N 0.150 120.722 120.570 0.003 0.000 2.202 201 I HA -0.263 3.915 4.170 0.012 0.000 0.242 201 I C 2.127 178.225 176.117 -0.033 0.000 1.091 201 I CA 1.185 62.470 61.300 -0.026 0.000 1.368 201 I CB -0.187 37.787 38.000 -0.044 0.000 1.058 201 I HN 0.114 nan 8.210 nan 0.000 0.410 202 L N -0.299 120.920 121.223 -0.005 0.000 2.131 202 L HA -0.092 4.255 4.340 0.012 0.000 0.206 202 L C 1.922 178.765 176.870 -0.046 0.000 1.087 202 L CA 1.143 55.979 54.840 -0.007 0.000 0.767 202 L CB -0.117 41.989 42.059 0.079 0.000 0.917 202 L HN 0.265 nan 8.230 nan 0.000 0.441 203 L N -2.087 119.094 121.223 -0.069 0.000 2.920 203 L HA 0.199 4.547 4.340 0.012 0.000 0.257 203 L C 0.154 176.971 176.870 -0.090 0.000 1.150 203 L CA -0.184 54.582 54.840 -0.123 0.000 0.959 203 L CB 0.316 42.226 42.059 -0.248 0.000 1.321 203 L HN 0.069 nan 8.230 nan 0.000 0.555 204 D N 1.072 121.440 120.400 -0.054 0.000 2.772 204 D HA -0.158 4.489 4.640 0.012 0.000 0.233 204 D C -0.744 175.533 176.300 -0.039 0.000 1.143 204 D CA 0.484 54.461 54.000 -0.039 0.000 0.700 204 D CB -0.630 40.145 40.800 -0.042 0.000 1.076 204 D HN 0.012 nan 8.370 nan 0.000 0.430 205 V N -0.291 119.601 119.914 -0.036 0.000 2.789 205 V HA 0.645 4.772 4.120 0.012 0.000 0.311 205 V C 1.280 177.396 176.094 0.036 0.000 1.073 205 V CA 0.107 62.389 62.300 -0.029 0.000 0.921 205 V CB 2.057 33.825 31.823 -0.092 0.000 1.009 205 V HN 0.260 nan 8.190 nan 0.000 0.426 206 T N -1.457 113.133 114.554 0.059 0.000 2.954 206 T HA 0.127 4.485 4.350 0.012 0.000 0.252 206 T C 0.435 175.236 174.700 0.170 0.000 0.983 206 T CA 0.145 62.333 62.100 0.147 0.000 0.941 206 T CB -0.003 68.931 68.868 0.111 0.000 1.141 206 T HN 0.569 nan 8.240 nan 0.000 0.500 207 D N 3.766 124.205 120.400 0.065 0.000 2.472 207 D HA 0.149 4.796 4.640 0.012 0.000 0.248 207 D C -1.476 174.794 176.300 -0.051 0.000 1.174 207 D CA -1.454 52.565 54.000 0.032 0.000 0.883 207 D CB 1.239 42.037 40.800 -0.004 0.000 1.149 207 D HN 0.035 nan 8.370 nan 0.000 0.488 208 P HA -0.120 nan 4.420 nan 0.000 0.215 208 P C 0.598 177.756 177.300 -0.236 0.000 1.153 208 P CA 0.884 63.806 63.100 -0.297 0.000 0.853 208 P CB 0.225 31.964 31.700 0.065 0.000 0.788 209 D N -0.842 119.530 120.400 -0.046 0.000 2.117 209 D HA -0.162 4.485 4.640 0.012 0.000 0.197 209 D C 1.972 178.182 176.300 -0.149 0.000 0.987 209 D CA 1.053 55.018 54.000 -0.058 0.000 0.829 209 D CB -0.572 40.262 40.800 0.056 0.000 0.961 209 D HN 0.302 nan 8.370 nan 0.000 0.460 210 E N 0.184 120.308 120.200 -0.127 0.000 2.072 210 E HA -0.132 4.225 4.350 0.012 0.000 0.191 210 E C 1.997 178.471 176.600 -0.210 0.000 0.985 210 E CA 0.827 57.142 56.400 -0.140 0.000 0.801 210 E CB 0.029 29.667 29.700 -0.103 0.000 0.750 210 E HN 0.168 nan 8.360 nan 0.000 0.452 211 A N 0.728 123.397 122.820 -0.252 0.000 1.892 211 A HA -0.257 4.071 4.320 0.012 0.000 0.218 211 A C 2.070 179.532 177.584 -0.203 0.000 1.188 211 A CA 1.797 53.664 52.037 -0.282 0.000 0.631 211 A CB -1.111 17.692 19.000 -0.327 0.000 0.822 211 A HN 0.583 nan 8.150 nan 0.000 0.447 212 Y N 0.798 120.813 120.300 -0.475 0.000 2.081 212 Y HA -0.262 4.295 4.550 0.012 0.000 0.280 212 Y C 2.536 178.286 175.900 -0.250 0.000 1.163 212 Y CA 2.190 59.998 58.100 -0.486 0.000 1.135 212 Y CB -0.396 37.379 38.460 -1.142 0.000 0.970 212 Y HN 0.227 nan 8.280 nan 0.000 0.498 213 R N 0.274 120.522 120.500 -0.421 0.000 2.096 213 R HA -0.169 4.178 4.340 0.012 0.000 0.240 213 R C 2.080 178.180 176.300 -0.334 0.000 1.139 213 R CA 1.702 57.557 56.100 -0.409 0.000 0.952 213 R CB -0.441 29.728 30.300 -0.220 0.000 0.854 213 R HN 0.322 nan 8.270 nan 0.000 0.436 214 K N -0.021 120.203 120.400 -0.294 0.000 2.057 214 K HA -0.111 4.217 4.320 0.012 0.000 0.206 214 K C 2.170 178.621 176.600 -0.249 0.000 1.050 214 K CA 1.326 57.441 56.287 -0.285 0.000 0.935 214 K CB -0.500 31.790 32.500 -0.351 0.000 0.715 214 K HN 0.249 nan 8.250 nan 0.000 0.439 215 Y N 1.626 121.824 120.300 -0.169 0.000 2.242 215 Y HA -0.080 4.478 4.550 0.013 0.000 0.291 215 Y C 2.470 178.277 175.900 -0.155 0.000 1.137 215 Y CA 0.955 58.986 58.100 -0.116 0.000 1.181 215 Y CB -0.323 38.102 38.460 -0.057 0.000 0.989 215 Y HN 0.049 nan 8.280 nan 0.000 0.527 216 K N 0.705 121.010 120.400 -0.159 0.000 2.103 216 K HA -0.236 4.091 4.320 0.012 0.000 0.207 216 K C 1.626 178.145 176.600 -0.136 0.000 1.048 216 K CA 1.882 58.024 56.287 -0.242 0.000 0.930 216 K CB -0.121 31.998 32.500 -0.635 0.000 0.716 216 K HN 0.382 nan 8.250 nan 0.000 0.444 217 E N 0.156 120.270 120.200 -0.144 0.000 2.268 217 E HA -0.140 4.217 4.350 0.012 0.000 0.195 217 E C 1.521 178.092 176.600 -0.048 0.000 0.995 217 E CA 0.633 56.977 56.400 -0.095 0.000 0.836 217 E CB 0.105 29.739 29.700 -0.109 0.000 0.763 217 E HN 0.247 nan 8.360 nan 0.000 0.491 218 L N -0.951 120.263 121.223 -0.014 0.000 2.592 218 L HA 0.169 4.517 4.340 0.012 0.000 0.227 218 L C 1.157 178.050 176.870 0.038 0.000 1.127 218 L CA 0.422 55.278 54.840 0.026 0.000 0.884 218 L CB 0.629 42.739 42.059 0.085 0.000 1.065 218 L HN 0.257 nan 8.230 nan 0.000 0.457 219 G N -0.603 108.211 108.800 0.025 0.000 2.134 219 G HA2 -0.204 3.763 3.960 0.012 0.000 0.209 219 G HA3 -0.204 3.763 3.960 0.012 0.000 0.209 219 G C 0.042 174.968 174.900 0.043 0.000 0.993 219 G CA -0.143 44.975 45.100 0.029 0.000 0.669 219 G HN 0.023 nan 8.290 nan 0.000 0.519 220 V N 0.623 120.569 119.914 0.052 0.000 2.498 220 V HA 0.469 4.597 4.120 0.012 0.000 0.279 220 V C 1.488 177.632 176.094 0.082 0.000 1.048 220 V CA 0.727 63.062 62.300 0.058 0.000 0.967 220 V CB 1.605 33.462 31.823 0.057 0.000 0.988 220 V HN 0.357 nan 8.190 nan 0.000 0.473 221 K N 4.631 125.084 120.400 0.089 0.000 2.063 221 K HA 0.133 4.461 4.320 0.012 0.000 0.204 221 K C 0.367 177.069 176.600 0.170 0.000 1.039 221 K CA 0.973 57.337 56.287 0.127 0.000 0.957 221 K CB 0.188 32.757 32.500 0.114 0.000 0.764 221 K HN 0.455 nan 8.250 nan 0.000 0.447 222 V N 2.065 122.034 119.914 0.092 0.000 2.459 222 V HA 0.502 4.630 4.120 0.012 0.000 0.295 222 V C -1.549 174.590 176.094 0.074 0.000 1.029 222 V CA -1.087 61.255 62.300 0.069 0.000 0.874 222 V CB 1.409 33.167 31.823 -0.109 0.000 0.985 222 V HN 0.233 nan 8.190 nan 0.000 0.438 223 L N 7.394 128.700 121.223 0.139 0.000 2.287 223 L HA 0.650 4.997 4.340 0.012 0.000 0.287 223 L C -0.953 175.933 176.870 0.027 0.000 1.022 223 L CA -0.262 54.644 54.840 0.111 0.000 0.814 223 L CB 1.511 43.728 42.059 0.265 0.000 1.217 223 L HN 0.731 nan 8.230 nan 0.000 0.420 224 L N 6.152 127.296 121.223 -0.132 0.000 2.265 224 L HA 0.428 4.775 4.340 0.012 0.000 0.289 224 L C -1.660 175.229 176.870 0.031 0.000 1.033 224 L CA 0.013 54.704 54.840 -0.248 0.000 0.814 224 L CB 0.872 42.552 42.059 -0.633 0.000 1.203 224 L HN 0.650 nan 8.230 nan 0.000 0.423 225 Y N 4.946 125.229 120.300 -0.029 0.000 2.388 225 Y HA 0.427 4.984 4.550 0.012 0.000 0.328 225 Y C -0.263 175.666 175.900 0.047 0.000 0.963 225 Y CA -0.744 57.392 58.100 0.061 0.000 1.240 225 Y CB 0.918 39.495 38.460 0.195 0.000 1.118 225 Y HN 0.538 nan 8.280 nan 0.000 0.484 226 K N 7.017 127.321 120.400 -0.160 0.000 2.276 226 K HA 0.283 4.610 4.320 0.012 0.000 0.285 226 K C -0.133 176.394 176.600 -0.122 0.000 1.062 226 K CA -0.161 56.064 56.287 -0.102 0.000 0.918 226 K CB 1.045 33.491 32.500 -0.090 0.000 1.055 226 K HN 0.771 nan 8.250 nan 0.000 0.477 227 L N 2.675 123.895 121.223 -0.004 0.000 2.910 227 L HA 0.147 4.494 4.340 0.012 0.000 0.252 227 L C 1.204 178.097 176.870 0.038 0.000 1.195 227 L CA -0.214 54.643 54.840 0.028 0.000 1.003 227 L CB -0.244 41.894 42.059 0.130 0.000 1.328 227 L HN 1.108 nan 8.230 nan 0.000 0.540 228 G N 1.686 110.499 108.800 0.022 0.000 2.634 228 G HA2 -0.470 3.497 3.960 0.012 0.000 0.318 228 G HA3 -0.470 3.497 3.960 0.012 0.000 0.318 228 G C 1.066 175.998 174.900 0.054 0.000 1.207 228 G CA 0.881 46.000 45.100 0.032 0.000 0.987 228 G HN 0.474 nan 8.290 nan 0.000 0.547 229 S N 0.416 116.149 115.700 0.056 0.000 2.555 229 S HA 0.123 4.601 4.470 0.012 0.000 0.230 229 S C 1.670 176.316 174.600 0.077 0.000 0.978 229 S CA 1.686 59.925 58.200 0.065 0.000 0.934 229 S CB 0.013 63.248 63.200 0.058 0.000 0.766 229 S HN 0.711 nan 8.310 nan 0.000 0.533 230 K N 1.094 121.551 120.400 0.095 0.000 2.404 230 K HA 0.392 4.719 4.320 0.012 0.000 0.194 230 K C 1.140 177.875 176.600 0.226 0.000 1.023 230 K CA 0.279 56.654 56.287 0.148 0.000 1.094 230 K CB 0.268 32.851 32.500 0.138 0.000 0.841 230 K HN 0.520 nan 8.250 nan 0.000 0.523 231 G N 1.055 109.927 108.800 0.121 0.000 2.472 231 G HA2 0.048 4.015 3.960 0.012 0.000 0.205 231 G HA3 0.048 4.015 3.960 0.012 0.000 0.205 231 G C -1.316 173.616 174.900 0.053 0.000 1.270 231 G CA -0.575 44.543 45.100 0.031 0.000 0.974 231 G HN 0.358 nan 8.290 nan 0.000 0.542 232 A N -1.160 121.649 122.820 -0.019 0.000 2.594 232 A HA 0.902 5.229 4.320 0.012 0.000 0.291 232 A C -0.804 176.827 177.584 0.078 0.000 1.105 232 A CA -0.263 51.804 52.037 0.050 0.000 0.694 232 A CB 1.358 20.351 19.000 -0.012 0.000 1.291 232 A HN 1.525 nan 8.150 nan 0.000 0.410 233 I N 0.145 120.791 120.570 0.126 0.000 2.647 233 I HA 0.653 4.831 4.170 0.012 0.000 0.295 233 I C 0.128 176.200 176.117 -0.075 0.000 1.078 233 I CA -0.706 60.620 61.300 0.043 0.000 1.048 233 I CB 2.235 40.284 38.000 0.083 0.000 1.239 233 I HN 0.812 nan 8.210 nan 0.000 0.421 234 A N 5.116 127.817 122.820 -0.198 0.000 2.374 234 A HA 0.867 5.194 4.320 0.012 0.000 0.317 234 A C -1.765 175.608 177.584 -0.352 0.000 1.094 234 A CA -0.362 51.576 52.037 -0.164 0.000 0.765 234 A CB 1.045 20.067 19.000 0.036 0.000 1.268 234 A HN 0.607 nan 8.150 nan 0.000 0.438 235 Y N 0.500 120.705 120.300 -0.157 0.000 2.442 235 Y HA 0.661 5.218 4.550 0.012 0.000 0.344 235 Y C 0.079 175.833 175.900 -0.243 0.000 0.976 235 Y CA -0.483 57.375 58.100 -0.402 0.000 1.040 235 Y CB 2.504 40.355 38.460 -1.016 0.000 1.228 235 Y HN 0.701 nan 8.280 nan 0.000 0.451 236 K N 2.313 122.694 120.400 -0.032 0.000 2.550 236 K HA 0.257 4.584 4.320 0.012 0.000 0.252 236 K C -1.561 175.118 176.600 0.131 0.000 0.943 236 K CA -0.562 55.788 56.287 0.105 0.000 0.806 236 K CB 1.276 33.861 32.500 0.141 0.000 1.289 236 K HN 0.729 nan 8.250 nan 0.000 0.435 237 D N 3.479 124.022 120.400 0.238 0.000 2.697 237 D HA -0.189 4.458 4.640 0.012 0.000 0.235 237 D C -0.578 175.841 176.300 0.199 0.000 1.167 237 D CA 1.326 55.454 54.000 0.213 0.000 0.656 237 D CB -0.876 40.008 40.800 0.142 0.000 1.025 237 D HN 0.845 nan 8.370 nan 0.000 0.419 238 N N -2.544 116.335 118.700 0.297 0.000 2.741 238 N HA -0.195 4.553 4.740 0.012 0.000 0.251 238 N C -0.609 174.974 175.510 0.121 0.000 1.112 238 N CA 1.099 54.298 53.050 0.249 0.000 0.750 238 N CB -0.965 37.643 38.487 0.201 0.000 1.119 238 N HN 0.367 nan 8.380 nan 0.000 0.561 239 V N 0.151 120.094 119.914 0.049 0.000 2.540 239 V HA 0.373 4.500 4.120 0.012 0.000 0.302 239 V C 0.450 176.496 176.094 -0.080 0.000 1.035 239 V CA -0.889 61.418 62.300 0.012 0.000 0.873 239 V CB 2.537 34.374 31.823 0.024 0.000 0.992 239 V HN 0.077 nan 8.190 nan 0.000 0.428 240 K N 3.085 123.414 120.400 -0.119 0.000 2.164 240 K HA 0.853 5.180 4.320 0.012 0.000 0.258 240 K C -0.704 175.781 176.600 -0.192 0.000 0.951 240 K CA -0.482 55.603 56.287 -0.338 0.000 0.844 240 K CB 1.797 34.126 32.500 -0.286 0.000 1.099 240 K HN 0.855 nan 8.250 nan 0.000 0.435 241 A N 4.297 126.989 122.820 -0.214 0.000 2.359 241 A HA 0.531 4.858 4.320 0.012 0.000 0.303 241 A C -1.712 175.862 177.584 -0.017 0.000 1.066 241 A CA -0.697 51.307 52.037 -0.056 0.000 0.730 241 A CB 0.476 19.473 19.000 -0.005 0.000 1.211 241 A HN 0.744 nan 8.150 nan 0.000 0.439 242 F N 2.364 122.259 119.950 -0.091 0.000 2.495 242 F HA 0.777 5.311 4.527 0.013 0.000 0.327 242 F C -0.286 175.500 175.800 -0.024 0.000 1.103 242 F CA -0.662 57.298 58.000 -0.066 0.000 0.949 242 F CB 1.713 40.679 39.000 -0.057 0.000 1.142 242 F HN 0.466 nan 8.300 nan 0.000 0.457 243 K N 4.579 124.375 120.400 -1.007 0.000 2.471 243 K HA 0.279 4.607 4.320 0.012 0.000 0.252 243 K C -1.576 174.315 176.600 -1.183 0.000 0.938 243 K CA -0.574 55.175 56.287 -0.896 0.000 0.796 243 K CB 1.266 33.567 32.500 -0.332 0.000 1.161 243 K HN 0.651 nan 8.250 nan 0.000 0.425 244 D N 2.408 122.214 120.400 -0.990 0.000 2.362 244 D HA 0.396 5.044 4.640 0.012 0.000 0.242 244 D C -0.466 175.643 176.300 -0.317 0.000 1.132 244 D CA 0.057 53.746 54.000 -0.519 0.000 0.907 244 D CB 1.221 41.908 40.800 -0.188 0.000 1.195 244 D HN 0.646 nan 8.370 nan 0.000 0.429 245 A N 2.048 124.787 122.820 -0.135 0.000 2.313 245 A HA 0.402 4.729 4.320 0.012 0.000 0.261 245 A C -0.844 176.677 177.584 -0.104 0.000 1.090 245 A CA -0.108 51.918 52.037 -0.018 0.000 0.807 245 A CB 0.114 19.152 19.000 0.063 0.000 1.055 245 A HN 0.580 nan 8.150 nan 0.000 0.492 246 Y N -0.102 120.265 120.300 0.111 0.000 2.387 246 Y HA 0.419 4.976 4.550 0.012 0.000 0.330 246 Y C 0.677 176.653 175.900 0.127 0.000 1.133 246 Y CA -0.342 57.832 58.100 0.124 0.000 1.152 246 Y CB 1.392 40.044 38.460 0.319 0.000 1.215 246 Y HN 0.593 nan 8.280 nan 0.000 0.466 247 K N 3.455 123.997 120.400 0.237 0.000 2.267 247 K HA 0.534 4.861 4.320 0.012 0.000 0.282 247 K C -1.318 175.419 176.600 0.228 0.000 1.078 247 K CA -0.320 56.070 56.287 0.172 0.000 0.903 247 K CB 0.151 32.705 32.500 0.089 0.000 1.111 247 K HN 0.619 nan 8.250 nan 0.000 0.475 248 V N 1.611 121.647 119.914 0.204 0.000 3.078 248 V HA 0.595 4.723 4.120 0.012 0.000 0.311 248 V C -2.757 173.404 176.094 0.110 0.000 1.138 248 V CA -2.389 60.017 62.300 0.176 0.000 1.007 248 V CB 1.093 33.023 31.823 0.179 0.000 1.045 248 V HN 0.623 nan 8.190 nan 0.000 0.432 249 P HA 0.352 nan 4.420 nan 0.000 0.267 249 P C -0.658 176.673 177.300 0.053 0.000 1.205 249 P CA -0.070 63.066 63.100 0.061 0.000 0.765 249 P CB 0.838 32.568 31.700 0.050 0.000 0.828 250 V N 3.478 123.422 119.914 0.050 0.000 2.368 250 V HA 0.064 4.191 4.120 0.012 0.000 0.266 250 V C 1.422 177.538 176.094 0.035 0.000 1.045 250 V CA 0.204 62.530 62.300 0.043 0.000 0.899 250 V CB 0.893 32.744 31.823 0.046 0.000 1.006 250 V HN 0.614 nan 8.190 nan 0.000 0.470 251 E N 3.813 124.027 120.200 0.023 0.000 2.079 251 E HA 0.026 4.383 4.350 0.012 0.000 0.191 251 E C 0.233 176.842 176.600 0.015 0.000 0.961 251 E CA 0.742 57.152 56.400 0.017 0.000 0.823 251 E CB 0.390 30.090 29.700 -0.000 0.000 0.789 251 E HN 0.723 nan 8.360 nan 0.000 0.459 252 D N -1.379 119.023 120.400 0.003 0.000 2.738 252 D HA 0.165 4.812 4.640 0.012 0.000 0.218 252 D C -2.420 173.884 176.300 0.006 0.000 1.345 252 D CA -1.660 52.345 54.000 0.009 0.000 0.943 252 D CB 1.890 42.683 40.800 -0.013 0.000 1.514 252 D HN -0.120 nan 8.370 nan 0.000 0.585 253 P HA 0.076 nan 4.420 nan 0.000 0.245 253 P C 0.164 177.479 177.300 0.024 0.000 1.212 253 P CA 0.080 63.194 63.100 0.022 0.000 0.774 253 P CB 0.022 31.740 31.700 0.031 0.000 0.999 254 T N 0.751 115.325 114.554 0.033 0.000 2.871 254 T HA 0.316 4.674 4.350 0.012 0.000 0.296 254 T C 1.508 176.232 174.700 0.040 0.000 0.998 254 T CA 1.388 63.518 62.100 0.050 0.000 1.162 254 T CB -0.252 68.671 68.868 0.092 0.000 0.947 254 T HN 0.367 nan 8.240 nan 0.000 0.536 255 G N 2.400 111.228 108.800 0.047 0.000 2.199 255 G HA2 -0.264 3.704 3.960 0.012 0.000 0.254 255 G HA3 -0.264 3.704 3.960 0.012 0.000 0.254 255 G C 1.192 176.110 174.900 0.030 0.000 0.982 255 G CA 0.257 45.385 45.100 0.048 0.000 0.632 255 G HN 1.015 nan 8.290 nan 0.000 0.529 256 A N 0.431 123.262 122.820 0.018 0.000 1.972 256 A HA 0.319 4.646 4.320 0.012 0.000 0.219 256 A C 2.756 180.347 177.584 0.011 0.000 1.169 256 A CA 2.295 54.334 52.037 0.004 0.000 0.635 256 A CB -0.933 18.069 19.000 0.003 0.000 0.810 256 A HN 1.621 nan 8.150 nan 0.000 0.446 257 G N -0.063 108.754 108.800 0.028 0.000 2.422 257 G HA2 -0.218 3.750 3.960 0.012 0.000 0.218 257 G HA3 -0.218 3.750 3.960 0.012 0.000 0.218 257 G C 1.101 176.042 174.900 0.068 0.000 1.146 257 G CA 1.142 46.265 45.100 0.038 0.000 0.769 257 G HN 0.506 nan 8.290 nan 0.000 0.547 258 D N 1.242 121.695 120.400 0.088 0.000 2.117 258 D HA -0.036 4.611 4.640 0.012 0.000 0.198 258 D C 2.820 179.157 176.300 0.062 0.000 0.982 258 D CA 1.154 55.237 54.000 0.138 0.000 0.828 258 D CB -0.456 40.435 40.800 0.153 0.000 0.967 258 D HN 0.317 nan 8.370 nan 0.000 0.464 259 A N 1.390 124.216 122.820 0.011 0.000 1.877 259 A HA -0.183 4.145 4.320 0.012 0.000 0.216 259 A C 2.234 179.784 177.584 -0.056 0.000 1.186 259 A CA 1.743 53.752 52.037 -0.047 0.000 0.620 259 A CB -0.692 18.276 19.000 -0.053 0.000 0.822 259 A HN 0.219 nan 8.150 nan 0.000 0.443 260 M N -0.328 119.260 119.600 -0.020 0.000 2.080 260 M HA -0.144 4.344 4.480 0.012 0.000 0.260 260 M C 2.278 178.601 176.300 0.038 0.000 1.068 260 M CA 1.936 57.237 55.300 0.002 0.000 1.109 260 M CB -0.271 32.331 32.600 0.003 0.000 1.342 260 M HN 0.404 nan 8.290 nan 0.000 0.405 261 A N 0.085 122.938 122.820 0.055 0.000 1.877 261 A HA -0.047 4.280 4.320 0.012 0.000 0.216 261 A C 2.316 179.875 177.584 -0.041 0.000 1.186 261 A CA 1.861 53.976 52.037 0.129 0.000 0.620 261 A CB -1.753 17.418 19.000 0.285 0.000 0.822 261 A HN 0.657 nan 8.150 nan 0.000 0.443 262 G N -1.512 107.024 108.800 -0.441 0.000 2.432 262 G HA2 -0.101 3.867 3.960 0.012 0.000 0.219 262 G HA3 -0.101 3.867 3.960 0.012 0.000 0.219 262 G C 1.543 176.129 174.900 -0.523 0.000 1.135 262 G CA 1.639 46.024 45.100 -1.193 0.000 0.767 262 G HN 0.441 nan 8.290 nan 0.000 0.550 263 T N 0.428 114.839 114.554 -0.238 0.000 2.732 263 T HA -0.046 4.312 4.350 0.012 0.000 0.261 263 T C 1.907 176.596 174.700 -0.019 0.000 1.040 263 T CA 0.944 62.976 62.100 -0.113 0.000 1.145 263 T CB -0.281 68.558 68.868 -0.049 0.000 0.866 263 T HN 0.238 nan 8.240 nan 0.000 0.427 264 F N 1.872 121.780 119.950 -0.071 0.000 2.069 264 F HA -0.160 4.374 4.527 0.012 0.000 0.298 264 F C 2.241 178.059 175.800 0.030 0.000 1.113 264 F CA 1.117 59.117 58.000 0.001 0.000 1.214 264 F CB -0.509 38.494 39.000 0.006 0.000 0.978 264 F HN -0.105 nan 8.300 nan 0.000 0.474 265 V N 0.358 120.402 119.914 0.218 0.000 2.343 265 V HA -0.299 3.828 4.120 0.012 0.000 0.247 265 V C 2.601 178.725 176.094 0.050 0.000 1.051 265 V CA 1.999 64.411 62.300 0.187 0.000 1.036 265 V CB -1.156 30.838 31.823 0.285 0.000 0.654 265 V HN 0.586 nan 8.190 nan 0.000 0.451 266 S N 0.040 115.697 115.700 -0.072 0.000 2.402 266 S HA -0.102 4.375 4.470 0.012 0.000 0.229 266 S C 1.961 176.513 174.600 -0.079 0.000 1.021 266 S CA 1.323 59.476 58.200 -0.079 0.000 0.974 266 S CB -0.583 62.534 63.200 -0.138 0.000 0.800 266 S HN 0.509 nan 8.310 nan 0.000 0.484 267 L N -0.478 120.683 121.223 -0.103 0.000 2.056 267 L HA -0.015 4.333 4.340 0.012 0.000 0.207 267 L C 2.628 179.402 176.870 -0.159 0.000 1.078 267 L CA 1.800 56.563 54.840 -0.129 0.000 0.749 267 L CB -0.715 41.275 42.059 -0.115 0.000 0.901 267 L HN 0.314 nan 8.230 nan 0.000 0.433 268 Y N 0.582 120.694 120.300 -0.315 0.000 2.128 268 Y HA -0.305 4.253 4.550 0.012 0.000 0.284 268 Y C 2.495 178.303 175.900 -0.154 0.000 1.154 268 Y CA 1.555 59.481 58.100 -0.290 0.000 1.149 268 Y CB -0.122 38.128 38.460 -0.350 0.000 0.976 268 Y HN -0.009 nan 8.280 nan 0.000 0.505 269 L N 0.168 121.343 121.223 -0.079 0.000 2.129 269 L HA -0.307 4.040 4.340 0.012 0.000 0.212 269 L C 2.050 178.813 176.870 -0.179 0.000 1.087 269 L CA 1.760 56.531 54.840 -0.115 0.000 0.757 269 L CB -0.290 41.766 42.059 -0.004 0.000 0.896 269 L HN 0.398 nan 8.230 nan 0.000 0.434 270 Q N -1.224 118.472 119.800 -0.173 0.000 2.444 270 Q HA 0.070 4.417 4.340 0.012 0.000 0.206 270 Q C 1.197 177.071 176.000 -0.210 0.000 0.948 270 Q CA 0.553 56.259 55.803 -0.161 0.000 0.946 270 Q CB 0.533 29.190 28.738 -0.135 0.000 1.027 270 Q HN 0.625 nan 8.270 nan 0.000 0.513 271 G N 0.599 109.225 108.800 -0.289 0.000 2.163 271 G HA2 -0.170 3.797 3.960 0.012 0.000 0.213 271 G HA3 -0.170 3.797 3.960 0.012 0.000 0.213 271 G C -0.125 174.597 174.900 -0.296 0.000 0.991 271 G CA -0.515 44.409 45.100 -0.294 0.000 0.653 271 G HN -0.004 nan 8.290 nan 0.000 0.518 272 K N 1.674 121.882 120.400 -0.321 0.000 2.295 272 K HA 0.383 4.710 4.320 0.012 0.000 0.270 272 K C 0.635 177.118 176.600 -0.194 0.000 1.011 272 K CA 0.040 56.121 56.287 -0.343 0.000 0.953 272 K CB 0.880 33.116 32.500 -0.441 0.000 0.956 272 K HN 0.591 nan 8.250 nan 0.000 0.477 273 D N 0.330 120.661 120.400 -0.115 0.000 2.371 273 D HA -0.024 4.624 4.640 0.012 0.000 0.242 273 D C 1.391 177.737 176.300 0.076 0.000 1.218 273 D CA -0.343 53.661 54.000 0.007 0.000 0.945 273 D CB 0.331 41.143 40.800 0.020 0.000 1.137 273 D HN 0.542 nan 8.370 nan 0.000 0.464 274 I N -2.709 117.940 120.570 0.132 0.000 2.394 274 I HA -0.168 4.009 4.170 0.012 0.000 0.251 274 I C 1.350 177.577 176.117 0.183 0.000 1.136 274 I CA 1.012 62.414 61.300 0.170 0.000 1.425 274 I CB -0.418 37.722 38.000 0.233 0.000 1.079 274 I HN 0.170 nan 8.210 nan 0.000 0.425 275 E N 0.992 121.276 120.200 0.140 0.000 2.051 275 E HA -0.231 4.127 4.350 0.012 0.000 0.192 275 E C 2.035 178.729 176.600 0.157 0.000 0.991 275 E CA 1.954 58.430 56.400 0.128 0.000 0.799 275 E CB -0.649 29.114 29.700 0.104 0.000 0.748 275 E HN 0.702 nan 8.360 nan 0.000 0.449 276 Y N 1.138 121.454 120.300 0.026 0.000 2.145 276 Y HA -0.243 4.314 4.550 0.012 0.000 0.286 276 Y C 2.306 178.199 175.900 -0.012 0.000 1.145 276 Y CA 1.838 59.946 58.100 0.013 0.000 1.148 276 Y CB -0.111 38.306 38.460 -0.070 0.000 0.981 276 Y HN -0.032 nan 8.280 nan 0.000 0.507 277 S N 0.566 116.374 115.700 0.181 0.000 2.382 277 S HA -0.214 4.264 4.470 0.012 0.000 0.228 277 S C 1.833 176.540 174.600 0.178 0.000 1.027 277 S CA 1.429 59.614 58.200 -0.026 0.000 0.991 277 S CB -0.734 62.118 63.200 -0.580 0.000 0.823 277 S HN 0.470 nan 8.310 nan 0.000 0.469 278 L N 1.969 123.382 121.223 0.317 0.000 2.017 278 L HA 0.023 4.371 4.340 0.012 0.000 0.208 278 L C 2.395 179.357 176.870 0.153 0.000 1.073 278 L CA 1.842 56.887 54.840 0.342 0.000 0.745 278 L CB -1.024 41.175 42.059 0.232 0.000 0.894 278 L HN 0.246 nan 8.230 nan 0.000 0.432 279 A N -1.608 121.269 122.820 0.094 0.000 1.902 279 A HA -0.235 4.092 4.320 0.012 0.000 0.217 279 A C 2.252 179.835 177.584 -0.001 0.000 1.181 279 A CA 1.694 53.757 52.037 0.043 0.000 0.623 279 A CB -1.032 17.983 19.000 0.025 0.000 0.818 279 A HN 0.692 nan 8.150 nan 0.000 0.443 280 H N -1.011 117.961 119.070 -0.163 0.000 2.387 280 H HA -0.115 4.448 4.556 0.012 0.000 0.299 280 H C 2.448 177.692 175.328 -0.139 0.000 1.090 280 H CA 1.112 57.045 56.048 -0.191 0.000 1.332 280 H CB -0.152 29.491 29.762 -0.199 0.000 1.386 280 H HN 0.554 nan 8.280 nan 0.000 0.516 281 G N 1.182 110.033 108.800 0.084 0.000 2.422 281 G HA2 -0.182 3.786 3.960 0.012 0.000 0.218 281 G HA3 -0.182 3.786 3.960 0.012 0.000 0.218 281 G C 1.728 176.605 174.900 -0.038 0.000 1.146 281 G CA 0.288 45.418 45.100 0.050 0.000 0.769 281 G HN 0.208 nan 8.290 nan 0.000 0.547 282 I N 1.611 122.163 120.570 -0.031 0.000 2.252 282 I HA -0.135 4.043 4.170 0.012 0.000 0.245 282 I C 3.269 179.273 176.117 -0.188 0.000 1.102 282 I CA 1.240 62.520 61.300 -0.033 0.000 1.385 282 I CB -0.955 37.076 38.000 0.052 0.000 1.064 282 I HN 0.270 nan 8.210 nan 0.000 0.414 283 A N 0.974 123.535 122.820 -0.431 0.000 1.883 283 A HA -0.200 4.128 4.320 0.012 0.000 0.217 283 A C 2.570 179.669 177.584 -0.809 0.000 1.186 283 A CA 2.204 53.539 52.037 -1.169 0.000 0.624 283 A CB -0.757 17.550 19.000 -1.155 0.000 0.822 283 A HN 0.437 nan 8.150 nan 0.000 0.444 284 A N -1.015 121.547 122.820 -0.431 0.000 1.873 284 A HA -0.077 4.250 4.320 0.012 0.000 0.215 284 A C 2.501 179.963 177.584 -0.204 0.000 1.186 284 A CA 2.148 54.017 52.037 -0.280 0.000 0.616 284 A CB -1.066 17.829 19.000 -0.176 0.000 0.823 284 A HN 0.611 nan 8.150 nan 0.000 0.442 285 S N -0.806 114.807 115.700 -0.145 0.000 2.370 285 S HA -0.165 4.312 4.470 0.012 0.000 0.226 285 S C 2.061 176.622 174.600 -0.064 0.000 1.033 285 S CA 2.345 60.499 58.200 -0.075 0.000 1.011 285 S CB -0.668 62.513 63.200 -0.032 0.000 0.852 285 S HN 0.629 nan 8.310 nan 0.000 0.457 286 T N 2.688 117.187 114.554 -0.092 0.000 2.674 286 T HA -0.026 4.331 4.350 0.012 0.000 0.265 286 T C 1.768 176.444 174.700 -0.038 0.000 1.039 286 T CA 1.614 63.714 62.100 0.001 0.000 1.150 286 T CB -0.492 68.441 68.868 0.108 0.000 0.864 286 T HN 0.315 nan 8.240 nan 0.000 0.427 287 L N 1.334 122.471 121.223 -0.142 0.000 2.017 287 L HA -0.092 4.255 4.340 0.012 0.000 0.208 287 L C 2.805 179.627 176.870 -0.080 0.000 1.073 287 L CA 1.122 55.896 54.840 -0.110 0.000 0.745 287 L CB -0.724 41.239 42.059 -0.160 0.000 0.894 287 L HN 0.261 nan 8.230 nan 0.000 0.432 288 V N -1.421 118.443 119.914 -0.083 0.000 2.809 288 V HA -0.170 3.958 4.120 0.012 0.000 0.256 288 V C 2.114 178.179 176.094 -0.049 0.000 1.080 288 V CA 1.472 63.732 62.300 -0.067 0.000 1.102 288 V CB -0.869 30.915 31.823 -0.064 0.000 0.705 288 V HN 0.532 nan 8.190 nan 0.000 0.475 289 I N 0.851 121.405 120.570 -0.027 0.000 3.001 289 I HA -0.055 4.123 4.170 0.012 0.000 0.268 289 I C 2.249 178.362 176.117 -0.006 0.000 1.267 289 I CA 1.546 62.842 61.300 -0.008 0.000 1.472 289 I CB -1.139 36.872 38.000 0.018 0.000 1.089 289 I HN 0.435 nan 8.210 nan 0.000 0.468 290 T N -1.182 113.363 114.554 -0.015 0.000 3.085 290 T HA 0.214 4.571 4.350 0.012 0.000 0.263 290 T C 0.731 175.417 174.700 -0.023 0.000 1.127 290 T CA 0.092 62.186 62.100 -0.011 0.000 1.103 290 T CB -0.344 68.512 68.868 -0.020 0.000 0.921 290 T HN 0.206 nan 8.240 nan 0.000 0.510 291 V N 0.257 120.144 119.914 -0.045 0.000 3.158 291 V HA 0.449 4.577 4.120 0.012 0.000 0.311 291 V C 1.061 177.093 176.094 -0.103 0.000 1.181 291 V CA -1.219 61.043 62.300 -0.063 0.000 1.054 291 V CB 2.295 34.074 31.823 -0.073 0.000 1.085 291 V HN 0.016 nan 8.190 nan 0.000 0.446 292 R N 0.844 121.262 120.500 -0.137 0.000 2.115 292 R HA 0.089 4.437 4.340 0.012 0.000 0.226 292 R C 1.136 177.183 176.300 -0.423 0.000 1.100 292 R CA 0.928 56.917 56.100 -0.185 0.000 0.980 292 R CB -0.178 30.049 30.300 -0.122 0.000 0.875 292 R HN 0.818 nan 8.270 nan 0.000 0.445 293 G N 0.425 108.830 108.800 -0.659 0.000 2.606 293 G HA2 -0.015 3.952 3.960 0.012 0.000 0.252 293 G HA3 -0.015 3.952 3.960 0.012 0.000 0.252 293 G C -0.403 174.284 174.900 -0.355 0.000 1.206 293 G CA -0.399 44.155 45.100 -0.910 0.000 0.861 293 G HN 0.011 nan 8.290 nan 0.000 0.561 294 D N -0.895 119.365 120.400 -0.233 0.000 2.301 294 D HA 0.010 4.657 4.640 0.012 0.000 0.206 294 D C 1.750 178.023 176.300 -0.046 0.000 0.979 294 D CA 1.066 55.013 54.000 -0.089 0.000 0.874 294 D CB 0.319 41.106 40.800 -0.022 0.000 0.968 294 D HN 0.558 nan 8.370 nan 0.000 0.510 295 N N -1.119 117.569 118.700 -0.020 0.000 2.075 295 N HA 0.025 4.772 4.740 0.012 0.000 0.226 295 N C 0.905 176.436 175.510 0.036 0.000 1.343 295 N CA -0.024 53.041 53.050 0.025 0.000 0.881 295 N CB 0.018 38.554 38.487 0.082 0.000 1.100 295 N HN -0.108 nan 8.380 nan 0.000 0.495 296 E N 0.192 120.424 120.200 0.053 0.000 2.118 296 E HA -0.091 4.267 4.350 0.012 0.000 0.195 296 E C 0.434 177.030 176.600 -0.007 0.000 0.992 296 E CA 1.077 57.506 56.400 0.048 0.000 0.804 296 E CB -0.027 29.715 29.700 0.071 0.000 0.741 296 E HN 0.274 nan 8.360 nan 0.000 0.458 297 L N 0.702 121.905 121.223 -0.033 0.000 2.592 297 L HA 0.044 4.392 4.340 0.012 0.000 0.227 297 L C 0.404 177.228 176.870 -0.078 0.000 1.127 297 L CA 0.511 55.318 54.840 -0.056 0.000 0.884 297 L CB 0.108 42.129 42.059 -0.064 0.000 1.065 297 L HN -0.162 nan 8.230 nan 0.000 0.457 298 T N 3.385 117.896 114.554 -0.072 0.000 2.793 298 T HA 0.099 4.456 4.350 0.012 0.000 0.289 298 T C -2.216 172.423 174.700 -0.103 0.000 0.956 298 T CA -0.624 61.419 62.100 -0.094 0.000 1.177 298 T CB 0.166 68.986 68.868 -0.079 0.000 0.897 298 T HN 0.038 nan 8.240 nan 0.000 0.533 299 P HA 0.211 nan 4.420 nan 0.000 0.281 299 P C 0.270 177.509 177.300 -0.103 0.000 1.249 299 P CA -0.594 62.437 63.100 -0.115 0.000 0.810 299 P CB 0.538 32.144 31.700 -0.156 0.000 1.008 300 T N -0.246 114.263 114.554 -0.076 0.000 2.766 300 T HA 0.011 4.369 4.350 0.012 0.000 0.295 300 T C 1.357 176.048 174.700 -0.014 0.000 1.024 300 T CA -0.693 61.359 62.100 -0.081 0.000 1.018 300 T CB 0.027 68.890 68.868 -0.009 0.000 1.002 300 T HN 0.266 nan 8.240 nan 0.000 0.532 301 L N 0.565 121.804 121.223 0.025 0.000 2.043 301 L HA -0.055 4.292 4.340 0.012 0.000 0.212 301 L C 2.091 179.096 176.870 0.224 0.000 1.075 301 L CA 1.935 56.892 54.840 0.194 0.000 0.752 301 L CB -1.939 40.247 42.059 0.211 0.000 0.891 301 L HN 0.814 nan 8.230 nan 0.000 0.432 302 E N -0.107 120.197 120.200 0.173 0.000 2.112 302 E HA -0.124 4.233 4.350 0.012 0.000 0.190 302 E C 1.925 178.565 176.600 0.066 0.000 0.979 302 E CA 1.143 57.622 56.400 0.131 0.000 0.814 302 E CB -0.183 29.586 29.700 0.115 0.000 0.762 302 E HN 0.514 nan 8.360 nan 0.000 0.460 303 D N 0.157 120.578 120.400 0.034 0.000 2.149 303 D HA -0.044 4.603 4.640 0.012 0.000 0.201 303 D C 1.814 178.088 176.300 -0.044 0.000 0.972 303 D CA 1.196 55.194 54.000 -0.003 0.000 0.835 303 D CB -0.153 40.635 40.800 -0.020 0.000 0.966 303 D HN 0.181 nan 8.370 nan 0.000 0.476 304 A N 1.301 124.048 122.820 -0.121 0.000 1.902 304 A HA -0.170 4.157 4.320 0.012 0.000 0.217 304 A C 2.067 179.439 177.584 -0.353 0.000 1.181 304 A CA 1.149 52.989 52.037 -0.329 0.000 0.623 304 A CB -0.265 18.429 19.000 -0.511 0.000 0.818 304 A HN 0.013 nan 8.150 nan 0.000 0.443 305 E N 0.116 120.189 120.200 -0.212 0.000 2.085 305 E HA -0.187 4.171 4.350 0.012 0.000 0.194 305 E C 2.254 178.856 176.600 0.003 0.000 0.994 305 E CA 1.050 57.413 56.400 -0.062 0.000 0.801 305 E CB -0.346 29.420 29.700 0.110 0.000 0.743 305 E HN 0.603 nan 8.360 nan 0.000 0.453 306 R N -0.188 120.325 120.500 0.021 0.000 2.080 306 R HA -0.163 4.185 4.340 0.012 0.000 0.236 306 R C 2.384 178.717 176.300 0.055 0.000 1.137 306 R CA 1.495 57.614 56.100 0.032 0.000 0.943 306 R CB -0.694 29.620 30.300 0.023 0.000 0.846 306 R HN 0.161 nan 8.270 nan 0.000 0.431 307 F N 1.855 121.728 119.950 -0.128 0.000 2.063 307 F HA -0.244 4.291 4.527 0.013 0.000 0.298 307 F C 1.990 177.739 175.800 -0.084 0.000 1.109 307 F CA 1.629 59.541 58.000 -0.147 0.000 1.212 307 F CB -0.378 38.477 39.000 -0.242 0.000 0.973 307 F HN -0.083 nan 8.300 nan 0.000 0.480 308 L N 0.096 121.493 121.223 0.290 0.000 2.046 308 L HA -0.243 4.105 4.340 0.012 0.000 0.208 308 L C 2.146 179.069 176.870 0.089 0.000 1.077 308 L CA 1.312 56.277 54.840 0.208 0.000 0.747 308 L CB -0.830 41.279 42.059 0.083 0.000 0.896 308 L HN 0.176 nan 8.230 nan 0.000 0.432 309 N N -0.114 118.617 118.700 0.052 0.000 2.396 309 N HA -0.130 4.618 4.740 0.012 0.000 0.180 309 N C 1.404 176.922 175.510 0.014 0.000 1.028 309 N CA 1.066 54.137 53.050 0.035 0.000 0.893 309 N CB 0.113 38.622 38.487 0.035 0.000 0.967 309 N HN 0.517 nan 8.380 nan 0.000 0.440 310 E N -1.372 118.825 120.200 -0.006 0.000 2.421 310 E HA 0.093 4.450 4.350 0.012 0.000 0.209 310 E C -0.407 176.181 176.600 -0.019 0.000 0.871 310 E CA -0.409 55.982 56.400 -0.015 0.000 1.064 310 E CB 0.387 30.079 29.700 -0.014 0.000 1.075 310 E HN 0.035 nan 8.360 nan 0.000 0.513 311 F N 3.881 123.629 119.950 -0.337 0.000 2.438 311 F HA 0.200 4.735 4.527 0.012 0.000 0.356 311 F C 0.111 175.783 175.800 -0.212 0.000 1.099 311 F CA -0.668 57.058 58.000 -0.457 0.000 1.185 311 F CB 0.289 38.606 39.000 -1.138 0.000 1.115 311 F HN -0.251 nan 8.300 nan 0.000 0.526 312 K N 0.000 120.099 120.400 -0.501 0.000 2.780 312 K HA 0.000 4.327 4.320 0.012 0.000 0.191 312 K CA 0.000 55.986 56.287 -0.502 0.000 0.838 312 K CB 0.000 32.379 32.500 -0.202 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543