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 3kyh_1_C DATA FIRST_RESID 11 DATA SEQUENCE PEIPGLIQPG NVTQDLKMMV CKLLNSPKPT KTFPGSQPVS FQHSDVEEKL DATA SEQUENCE LAHDYYVCEK TDGLRVLMFI VINPVTGEQG CFMIDRENNY YLVNGFRFPR DATA SEQUENCE LPQKKKEELL ETLQDGTLLD GELVIQTNPM TKLQELRYLM FDCLAINGRC DATA SEQUENCE LTQSPTSSRL AHLGKEFFKP YFDLRAAYPN RCTTFPFKIS MKHMDFSYQL DATA SEQUENCE VKVAKSLDKL PHLSDGLIFT PVKAPYTAGG KDSLLLKWKP EQENTVDFKL DATA SEQUENCE ILDIPXXXXX XXXXXXXXXX XXXYDVKPVF SLYVWQGGAD VNSRLKHFDQ DATA SEQUENCE PFDRKEFEIL ERTYRKFAEL SVSDEEWQNL KNLEQPLNGR IVECAKNQET DATA SEQUENCE GAWEMLRFRD DKLNGNHTSV VQKVLESIND SVSLEDLEEI VGDIKRCWDE DATA SEQUENCE RRANM 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.279 177.300 -0.034 0.000 1.155 11 P CA 0.000 63.087 63.100 -0.021 0.000 0.800 11 P CB 0.000 31.690 31.700 -0.017 0.000 0.726 12 E N 0.194 120.379 120.200 -0.024 0.000 2.344 12 E HA 0.347 4.697 4.350 0.000 0.000 0.270 12 E C -0.360 176.204 176.600 -0.059 0.000 1.021 12 E CA -0.255 56.123 56.400 -0.035 0.000 0.887 12 E CB 0.121 29.814 29.700 -0.010 0.000 0.997 12 E HN 0.387 nan 8.360 nan 0.000 0.429 13 I N 6.919 127.412 120.570 -0.128 0.000 2.618 13 I HA 0.105 4.275 4.170 0.000 0.000 0.284 13 I C -1.718 174.336 176.117 -0.106 0.000 1.146 13 I CA -1.649 59.517 61.300 -0.224 0.000 1.425 13 I CB 1.030 38.676 38.000 -0.590 0.000 1.383 13 I HN 0.634 nan 8.210 nan 0.000 0.562 14 P HA 0.024 nan 4.420 nan 0.000 0.220 14 P C 0.545 177.902 177.300 0.095 0.000 1.148 14 P CA 0.849 64.026 63.100 0.128 0.000 0.803 14 P CB 0.151 32.065 31.700 0.357 0.000 0.782 15 G N -1.129 107.710 108.800 0.066 0.000 3.414 15 G HA2 0.672 4.632 3.960 0.000 0.000 0.196 15 G HA3 0.672 4.632 3.960 0.000 0.000 0.196 15 G C -0.744 174.239 174.900 0.140 0.000 1.486 15 G CA -0.254 44.898 45.100 0.087 0.000 0.811 15 G HN 0.257 nan 8.290 nan 0.000 0.704 16 L N -2.056 119.330 121.223 0.272 0.000 2.838 16 L HA 0.645 4.985 4.340 0.000 0.000 0.266 16 L C -1.196 175.837 176.870 0.271 0.000 1.040 16 L CA -1.267 53.794 54.840 0.368 0.000 0.906 16 L CB 1.520 43.673 42.059 0.156 0.000 1.501 16 L HN 0.419 nan 8.230 nan 0.000 0.407 17 I N 1.118 121.715 120.570 0.045 0.000 2.581 17 I HA 0.340 4.510 4.170 0.000 0.000 0.288 17 I C 0.150 176.255 176.117 -0.020 0.000 1.047 17 I CA -0.662 60.549 61.300 -0.149 0.000 1.374 17 I CB 0.914 38.776 38.000 -0.230 0.000 1.423 17 I HN 0.584 nan 8.210 nan 0.000 0.549 18 Q N 4.332 124.128 119.800 -0.007 0.000 2.177 18 Q HA 0.453 4.793 4.340 0.000 0.000 0.183 18 Q C -2.003 174.007 176.000 0.018 0.000 1.040 18 Q CA -1.516 54.301 55.803 0.023 0.000 1.089 18 Q CB -0.405 28.370 28.738 0.062 0.000 1.130 18 Q HN 0.369 nan 8.270 nan 0.000 0.575 19 P HA -0.070 nan 4.420 nan 0.000 0.273 19 P C 0.584 177.881 177.300 -0.006 0.000 1.248 19 P CA 0.535 63.641 63.100 0.010 0.000 0.817 19 P CB 0.197 31.906 31.700 0.014 0.000 0.995 20 G N 0.407 109.200 108.800 -0.012 0.000 2.411 20 G HA2 -0.150 3.810 3.960 0.000 0.000 0.213 20 G HA3 -0.150 3.810 3.960 0.000 0.000 0.213 20 G C 1.174 176.052 174.900 -0.037 0.000 1.166 20 G CA 0.297 45.380 45.100 -0.027 0.000 0.802 20 G HN 0.625 nan 8.290 nan 0.000 0.533 21 N N 1.446 120.132 118.700 -0.024 0.000 2.058 21 N HA -0.139 4.601 4.740 0.000 0.000 0.191 21 N C 1.996 177.489 175.510 -0.030 0.000 1.037 21 N CA 1.944 54.979 53.050 -0.025 0.000 0.848 21 N CB -1.057 37.423 38.487 -0.013 0.000 1.021 21 N HN 0.193 nan 8.380 nan 0.000 0.422 22 V N 0.847 120.755 119.914 -0.010 0.000 3.026 22 V HA -0.112 4.009 4.120 0.000 0.000 0.265 22 V C 2.092 178.181 176.094 -0.009 0.000 1.121 22 V CA 1.738 64.044 62.300 0.010 0.000 1.142 22 V CB -1.255 30.598 31.823 0.049 0.000 0.730 22 V HN 0.424 nan 8.190 nan 0.000 0.503 23 T N -0.459 114.053 114.554 -0.071 0.000 2.901 23 T HA -0.121 4.229 4.350 0.000 0.000 0.252 23 T C 1.929 176.465 174.700 -0.274 0.000 1.035 23 T CA 1.055 63.027 62.100 -0.213 0.000 1.142 23 T CB -0.150 68.591 68.868 -0.211 0.000 0.869 23 T HN 0.492 nan 8.240 nan 0.000 0.442 24 Q N 1.174 120.878 119.800 -0.159 0.000 2.112 24 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 24 Q C 2.033 177.969 176.000 -0.106 0.000 0.987 24 Q CA 1.758 57.486 55.803 -0.125 0.000 0.858 24 Q CB -0.279 28.416 28.738 -0.073 0.000 0.905 24 Q HN 0.419 nan 8.270 nan 0.000 0.420 25 D N 0.246 120.600 120.400 -0.077 0.000 2.116 25 D HA -0.161 4.479 4.640 0.000 0.000 0.193 25 D C 1.711 177.988 176.300 -0.038 0.000 0.998 25 D CA 1.121 55.093 54.000 -0.046 0.000 0.836 25 D CB -0.122 40.662 40.800 -0.027 0.000 0.951 25 D HN 0.119 nan 8.370 nan 0.000 0.449 26 L N 0.512 121.701 121.223 -0.057 0.000 2.072 26 L HA -0.042 4.299 4.340 0.000 0.000 0.205 26 L C 2.193 179.062 176.870 -0.002 0.000 1.079 26 L CA 1.143 56.009 54.840 0.043 0.000 0.752 26 L CB -0.249 41.890 42.059 0.133 0.000 0.906 26 L HN -0.090 nan 8.230 nan 0.000 0.436 27 K N -0.598 119.693 120.400 -0.182 0.000 2.127 27 K HA -0.249 4.071 4.320 0.000 0.000 0.208 27 K C 2.075 178.634 176.600 -0.069 0.000 1.047 27 K CA 1.862 58.062 56.287 -0.146 0.000 0.927 27 K CB -0.338 32.045 32.500 -0.194 0.000 0.716 27 K HN 0.274 nan 8.250 nan 0.000 0.450 28 M N 0.191 119.759 119.600 -0.052 0.000 2.064 28 M HA -0.158 4.322 4.480 0.000 0.000 0.260 28 M C 2.299 178.593 176.300 -0.009 0.000 1.073 28 M CA 1.700 56.983 55.300 -0.028 0.000 1.124 28 M CB -0.353 32.233 32.600 -0.024 0.000 1.326 28 M HN 0.090 nan 8.290 nan 0.000 0.410 29 M N -0.345 119.267 119.600 0.021 0.000 2.116 29 M HA -0.254 4.227 4.480 0.000 0.000 0.255 29 M C 2.066 178.392 176.300 0.044 0.000 1.075 29 M CA 1.487 56.825 55.300 0.064 0.000 1.087 29 M CB -0.995 31.695 32.600 0.149 0.000 1.340 29 M HN 0.172 nan 8.290 nan 0.000 0.402 30 V N -0.404 119.493 119.914 -0.029 0.000 2.515 30 V HA -0.243 3.877 4.120 0.000 0.000 0.250 30 V C 2.468 178.501 176.094 -0.102 0.000 1.058 30 V CA 1.607 63.809 62.300 -0.163 0.000 1.064 30 V CB -0.972 30.665 31.823 -0.311 0.000 0.675 30 V HN 0.614 nan 8.190 nan 0.000 0.461 31 C N 0.091 119.354 119.300 -0.062 0.000 2.413 31 C HA -0.156 4.304 4.460 0.000 0.000 0.277 31 C C 2.794 177.762 174.990 -0.036 0.000 1.228 31 C CA 0.781 59.771 59.018 -0.046 0.000 1.731 31 C CB -0.987 26.734 27.740 -0.032 0.000 2.042 31 C HN 0.481 nan 8.230 nan 0.000 0.468 32 K N 0.590 120.976 120.400 -0.024 0.000 2.062 32 K HA 0.024 4.344 4.320 0.000 0.000 0.205 32 K C 1.963 178.554 176.600 -0.015 0.000 1.051 32 K CA 0.732 57.010 56.287 -0.014 0.000 0.941 32 K CB -0.776 31.721 32.500 -0.005 0.000 0.719 32 K HN 0.516 nan 8.250 nan 0.000 0.440 33 L N 0.869 122.083 121.223 -0.015 0.000 2.263 33 L HA -0.139 4.201 4.340 0.000 0.000 0.216 33 L C 1.219 178.070 176.870 -0.032 0.000 1.111 33 L CA 1.074 55.906 54.840 -0.013 0.000 0.773 33 L CB 0.075 42.138 42.059 0.006 0.000 0.906 33 L HN 0.109 nan 8.230 nan 0.000 0.439 34 L N -0.502 120.695 121.223 -0.042 0.000 3.267 34 L HA 0.181 4.521 4.340 0.000 0.000 0.289 34 L C 0.219 177.073 176.870 -0.025 0.000 1.260 34 L CA -0.261 54.556 54.840 -0.039 0.000 1.034 34 L CB -0.009 42.017 42.059 -0.054 0.000 1.413 34 L HN 0.303 nan 8.230 nan 0.000 0.594 35 N N -1.146 117.541 118.700 -0.021 0.000 2.705 35 N HA -0.256 4.484 4.740 0.000 0.000 0.255 35 N C -0.352 175.150 175.510 -0.013 0.000 1.008 35 N CA 1.012 54.053 53.050 -0.014 0.000 0.742 35 N CB -1.675 36.806 38.487 -0.009 0.000 0.906 35 N HN 0.304 nan 8.380 nan 0.000 0.541 36 S N -1.113 114.577 115.700 -0.018 0.000 2.583 36 S HA 0.469 4.939 4.470 0.000 0.000 0.294 36 S C -2.591 171.995 174.600 -0.022 0.000 1.121 36 S CA -0.799 57.391 58.200 -0.016 0.000 0.910 36 S CB 1.338 64.531 63.200 -0.013 0.000 1.102 36 S HN 0.110 nan 8.310 nan 0.000 0.451 37 P HA 0.129 nan 4.420 nan 0.000 0.253 37 P C 0.885 178.173 177.300 -0.021 0.000 1.260 37 P CA -0.044 63.044 63.100 -0.021 0.000 0.800 37 P CB 0.038 31.729 31.700 -0.015 0.000 1.162 38 K N 0.450 120.839 120.400 -0.019 0.000 2.107 38 K HA -0.138 4.182 4.320 0.000 0.000 0.211 38 K C -0.692 175.901 176.600 -0.012 0.000 1.049 38 K CA 1.645 57.925 56.287 -0.012 0.000 0.927 38 K CB -2.458 30.037 32.500 -0.009 0.000 0.714 38 K HN 0.269 nan 8.250 nan 0.000 0.452 39 P HA -0.197 nan 4.420 nan 0.000 0.222 39 P C 1.163 178.453 177.300 -0.016 0.000 1.139 39 P CA 1.632 64.717 63.100 -0.025 0.000 0.790 39 P CB -0.576 31.090 31.700 -0.056 0.000 0.757 40 T N -1.816 112.727 114.554 -0.019 0.000 2.620 40 T HA -0.255 4.095 4.350 0.000 0.000 0.267 40 T C 1.510 176.208 174.700 -0.003 0.000 1.044 40 T CA 1.868 63.957 62.100 -0.018 0.000 1.161 40 T CB -0.464 68.397 68.868 -0.011 0.000 0.862 40 T HN 0.274 nan 8.240 nan 0.000 0.438 41 K N 0.989 121.399 120.400 0.017 0.000 2.550 41 K HA 0.116 4.436 4.320 0.000 0.000 0.225 41 K C 1.186 177.829 176.600 0.071 0.000 1.361 41 K CA 0.741 57.052 56.287 0.039 0.000 0.801 41 K CB -0.793 31.726 32.500 0.033 0.000 1.698 41 K HN 0.478 nan 8.250 nan 0.000 0.411 42 T N 0.976 115.569 114.554 0.066 0.000 2.856 42 T HA 0.115 4.465 4.350 0.000 0.000 0.329 42 T C 0.217 175.004 174.700 0.144 0.000 1.094 42 T CA -0.548 61.613 62.100 0.101 0.000 1.112 42 T CB -0.063 68.850 68.868 0.075 0.000 1.009 42 T HN 0.160 nan 8.240 nan 0.000 0.550 43 F N 4.007 123.977 119.950 0.033 0.000 2.533 43 F HA 0.311 4.838 4.527 0.000 0.000 0.378 43 F C -1.674 174.143 175.800 0.027 0.000 1.070 43 F CA -2.269 55.753 58.000 0.037 0.000 1.172 43 F CB 0.391 39.415 39.000 0.041 0.000 1.085 43 F HN 0.401 nan 8.300 nan 0.000 0.552 44 P HA -0.066 nan 4.420 nan 0.000 0.213 44 P C 0.491 177.509 177.300 -0.470 0.000 1.170 44 P CA 1.379 64.217 63.100 -0.437 0.000 0.902 44 P CB -0.271 31.158 31.700 -0.452 0.000 0.789 45 G N -0.445 107.758 108.800 -0.995 0.000 2.732 45 G HA2 0.149 4.109 3.960 0.000 0.000 0.244 45 G HA3 0.149 4.109 3.960 0.000 0.000 0.244 45 G C -0.105 174.842 174.900 0.079 0.000 1.226 45 G CA -0.129 44.776 45.100 -0.325 0.000 0.860 45 G HN 0.145 nan 8.290 nan 0.000 0.583 46 S N -0.384 115.353 115.700 0.063 0.000 2.562 46 S HA 0.362 4.832 4.470 0.000 0.000 0.275 46 S C -0.212 174.450 174.600 0.104 0.000 1.281 46 S CA -0.457 57.656 58.200 -0.144 0.000 1.045 46 S CB 0.838 63.635 63.200 -0.671 0.000 0.962 46 S HN 0.461 nan 8.310 nan 0.000 0.503 47 Q N 4.136 123.981 119.800 0.075 0.000 2.341 47 Q HA 0.403 4.743 4.340 0.000 0.000 0.268 47 Q C -2.446 173.582 176.000 0.046 0.000 1.013 47 Q CA -2.183 53.674 55.803 0.089 0.000 0.798 47 Q CB 1.888 30.682 28.738 0.092 0.000 1.253 47 Q HN 0.521 nan 8.270 nan 0.000 0.457 48 P HA 0.129 nan 4.420 nan 0.000 0.274 48 P C -0.289 177.038 177.300 0.044 0.000 1.231 48 P CA -0.308 62.824 63.100 0.053 0.000 0.790 48 P CB 1.238 32.981 31.700 0.072 0.000 0.951 49 V N 1.601 121.544 119.914 0.048 0.000 2.834 49 V HA 0.261 4.381 4.120 0.000 0.000 0.313 49 V C 0.067 176.199 176.094 0.063 0.000 1.060 49 V CA -0.499 61.829 62.300 0.047 0.000 0.989 49 V CB 1.655 33.504 31.823 0.043 0.000 1.041 49 V HN 0.605 nan 8.190 nan 0.000 0.459 50 S N 5.178 120.911 115.700 0.055 0.000 2.528 50 S HA 0.343 4.813 4.470 0.000 0.000 0.277 50 S C -0.411 174.264 174.600 0.126 0.000 1.297 50 S CA -0.206 58.033 58.200 0.064 0.000 1.052 50 S CB 0.422 63.632 63.200 0.017 0.000 0.917 50 S HN 0.560 nan 8.310 nan 0.000 0.492 51 F N 2.608 122.518 119.950 -0.066 0.000 2.506 51 F HA 0.304 4.831 4.527 0.000 0.000 0.351 51 F C 0.469 176.219 175.800 -0.083 0.000 1.136 51 F CA -0.373 57.573 58.000 -0.089 0.000 1.298 51 F CB 0.396 39.348 39.000 -0.081 0.000 1.145 51 F HN 0.537 nan 8.300 nan 0.000 0.593 52 Q N 2.353 121.846 119.800 -0.512 0.000 2.379 52 Q HA 0.170 4.510 4.340 0.000 0.000 0.278 52 Q C 0.721 176.289 176.000 -0.720 0.000 1.068 52 Q CA -0.716 54.799 55.803 -0.481 0.000 0.816 52 Q CB 1.695 30.323 28.738 -0.183 0.000 1.387 52 Q HN 0.680 nan 8.270 nan 0.000 0.413 53 H N 0.922 119.699 119.070 -0.489 0.000 2.319 53 H HA -0.165 4.391 4.556 0.000 0.000 0.299 53 H C 1.715 176.904 175.328 -0.231 0.000 1.092 53 H CA 2.615 58.460 56.048 -0.339 0.000 1.302 53 H CB 0.217 29.861 29.762 -0.197 0.000 1.373 53 H HN 0.776 nan 8.280 nan 0.000 0.497 54 S N 0.417 116.122 115.700 0.008 0.000 2.381 54 S HA -0.236 4.234 4.470 0.000 0.000 0.230 54 S C 1.876 176.466 174.600 -0.017 0.000 1.052 54 S CA 1.861 60.059 58.200 -0.004 0.000 1.068 54 S CB -0.523 62.661 63.200 -0.028 0.000 0.918 54 S HN 0.458 nan 8.310 nan 0.000 0.448 55 D N 1.271 121.633 120.400 -0.063 0.000 2.190 55 D HA -0.081 4.559 4.640 0.000 0.000 0.200 55 D C 2.120 178.434 176.300 0.023 0.000 0.992 55 D CA 1.436 55.446 54.000 0.016 0.000 0.854 55 D CB -0.375 40.521 40.800 0.159 0.000 0.936 55 D HN 0.399 nan 8.370 nan 0.000 0.462 56 V N 2.755 122.634 119.914 -0.059 0.000 2.219 56 V HA -0.290 3.830 4.120 0.000 0.000 0.248 56 V C 2.678 178.774 176.094 0.004 0.000 1.053 56 V CA 2.298 64.574 62.300 -0.041 0.000 1.009 56 V CB -0.818 30.905 31.823 -0.166 0.000 0.636 56 V HN 0.330 nan 8.190 nan 0.000 0.445 57 E N 0.535 120.745 120.200 0.016 0.000 2.153 57 E HA -0.277 4.073 4.350 0.000 0.000 0.194 57 E C 1.905 178.529 176.600 0.041 0.000 0.988 57 E CA 1.774 58.193 56.400 0.031 0.000 0.811 57 E CB -0.448 29.274 29.700 0.036 0.000 0.746 57 E HN 0.742 nan 8.360 nan 0.000 0.466 58 E N 0.366 120.593 120.200 0.045 0.000 2.072 58 E HA -0.081 4.269 4.350 0.000 0.000 0.190 58 E C 1.665 178.329 176.600 0.105 0.000 0.982 58 E CA 1.000 57.438 56.400 0.062 0.000 0.803 58 E CB 0.227 29.958 29.700 0.053 0.000 0.755 58 E HN 0.180 nan 8.360 nan 0.000 0.453 59 K N -0.640 119.824 120.400 0.107 0.000 2.567 59 K HA 0.121 4.441 4.320 0.000 0.000 0.199 59 K C 1.773 178.470 176.600 0.161 0.000 1.412 59 K CA -0.119 56.275 56.287 0.180 0.000 1.020 59 K CB -0.133 32.437 32.500 0.115 0.000 1.487 59 K HN 0.045 nan 8.250 nan 0.000 0.531 60 L N 2.022 123.218 121.223 -0.046 0.000 2.418 60 L HA 0.086 4.426 4.340 0.000 0.000 0.218 60 L C 1.733 178.626 176.870 0.038 0.000 1.125 60 L CA 0.868 55.632 54.840 -0.127 0.000 0.835 60 L CB -0.168 41.774 42.059 -0.196 0.000 0.953 60 L HN 0.062 nan 8.230 nan 0.000 0.454 61 L N 0.476 121.732 121.223 0.055 0.000 2.162 61 L HA 0.159 4.499 4.340 0.000 0.000 0.205 61 L C 2.145 179.033 176.870 0.030 0.000 1.086 61 L CA 1.729 56.596 54.840 0.046 0.000 0.778 61 L CB -0.517 41.563 42.059 0.036 0.000 0.928 61 L HN 0.138 nan 8.230 nan 0.000 0.446 62 A N -2.320 120.534 122.820 0.057 0.000 2.345 62 A HA 0.271 4.591 4.320 0.000 0.000 0.225 62 A C -0.002 177.414 177.584 -0.280 0.000 1.243 62 A CA 0.055 52.054 52.037 -0.063 0.000 0.875 62 A CB -0.701 18.269 19.000 -0.049 0.000 0.929 62 A HN 0.619 nan 8.150 nan 0.000 0.502 63 H N -1.481 117.573 119.070 -0.027 0.000 3.199 63 H HA 0.554 5.110 4.556 0.000 0.000 0.292 63 H C -1.635 173.519 175.328 -0.290 0.000 1.600 63 H CA -0.841 55.144 56.048 -0.104 0.000 1.235 63 H CB 0.946 30.698 29.762 -0.016 0.000 1.839 63 H HN 0.151 nan 8.280 nan 0.000 0.623 64 D N 0.154 120.386 120.400 -0.279 0.000 2.549 64 D HA 0.307 4.947 4.640 0.000 0.000 0.251 64 D C -1.274 174.754 176.300 -0.453 0.000 1.153 64 D CA -0.286 53.230 54.000 -0.807 0.000 0.861 64 D CB 1.228 41.514 40.800 -0.857 0.000 1.207 64 D HN 0.255 nan 8.370 nan 0.000 0.543 65 Y N 0.576 120.666 120.300 -0.350 0.000 2.598 65 Y HA 0.526 5.076 4.550 0.000 0.000 0.340 65 Y C -0.678 175.301 175.900 0.132 0.000 1.038 65 Y CA -0.788 57.274 58.100 -0.063 0.000 1.100 65 Y CB 1.634 40.144 38.460 0.084 0.000 1.281 65 Y HN 0.328 nan 8.280 nan 0.000 0.488 66 Y N 0.974 121.468 120.300 0.322 0.000 2.509 66 Y HA 0.666 5.216 4.550 0.000 0.000 0.341 66 Y C -0.767 175.075 175.900 -0.097 0.000 1.038 66 Y CA -1.296 56.872 58.100 0.113 0.000 1.089 66 Y CB 2.141 40.625 38.460 0.039 0.000 1.241 66 Y HN 0.276 nan 8.280 nan 0.000 0.468 67 V N -0.082 119.791 119.914 -0.067 0.000 2.733 67 V HA 0.705 4.826 4.120 0.000 0.000 0.306 67 V C -0.662 175.267 176.094 -0.275 0.000 1.084 67 V CA -1.171 60.916 62.300 -0.355 0.000 0.905 67 V CB 0.608 32.043 31.823 -0.646 0.000 1.010 67 V HN 0.940 nan 8.190 nan 0.000 0.424 68 C N 1.958 121.115 119.300 -0.238 0.000 2.971 68 C HA 0.950 5.410 4.460 0.000 0.000 0.310 68 C C -0.005 174.892 174.990 -0.155 0.000 1.285 68 C CA -0.611 58.299 59.018 -0.180 0.000 1.593 68 C CB 1.232 28.926 27.740 -0.077 0.000 2.076 68 C HN 1.213 nan 8.230 nan 0.000 0.472 69 E N 0.660 120.797 120.200 -0.105 0.000 2.437 69 E HA 0.091 4.441 4.350 0.000 0.000 0.263 69 E C -0.285 176.290 176.600 -0.041 0.000 1.030 69 E CA 0.004 56.377 56.400 -0.046 0.000 0.934 69 E CB 0.467 30.166 29.700 -0.001 0.000 0.943 69 E HN 0.724 nan 8.360 nan 0.000 0.444 70 K N 3.001 123.391 120.400 -0.016 0.000 2.220 70 K HA 0.045 4.365 4.320 0.000 0.000 0.283 70 K C -0.702 175.867 176.600 -0.051 0.000 1.098 70 K CA -0.246 56.009 56.287 -0.053 0.000 0.928 70 K CB -0.233 32.273 32.500 0.009 0.000 1.214 70 K HN 0.724 nan 8.250 nan 0.000 0.442 71 T N 0.908 115.384 114.554 -0.129 0.000 2.902 71 T HA -0.043 4.307 4.350 0.000 0.000 0.301 71 T C 0.324 174.959 174.700 -0.108 0.000 1.012 71 T CA -0.498 61.518 62.100 -0.140 0.000 1.151 71 T CB 0.814 69.484 68.868 -0.331 0.000 0.946 71 T HN 0.489 nan 8.240 nan 0.000 0.542 72 D N 2.859 123.230 120.400 -0.049 0.000 2.943 72 D HA 0.273 4.913 4.640 0.000 0.000 0.249 72 D C 0.743 177.020 176.300 -0.039 0.000 1.231 72 D CA -0.259 53.723 54.000 -0.030 0.000 0.979 72 D CB -0.292 40.512 40.800 0.006 0.000 1.053 72 D HN 0.782 nan 8.370 nan 0.000 0.504 73 G N 0.410 109.169 108.800 -0.068 0.000 2.940 73 G HA2 0.371 4.332 3.960 0.000 0.000 0.164 73 G HA3 0.371 4.332 3.960 0.000 0.000 0.164 73 G C -0.670 174.210 174.900 -0.033 0.000 1.326 73 G CA -0.445 44.620 45.100 -0.058 0.000 1.020 73 G HN 0.298 nan 8.290 nan 0.000 0.586 74 L N 0.719 121.929 121.223 -0.023 0.000 2.335 74 L HA 0.516 4.856 4.340 0.000 0.000 0.268 74 L C 0.599 177.489 176.870 0.034 0.000 1.037 74 L CA -0.778 54.060 54.840 -0.003 0.000 0.895 74 L CB 0.733 42.784 42.059 -0.014 0.000 1.266 74 L HN 0.444 nan 8.230 nan 0.000 0.439 75 R N 2.988 123.509 120.500 0.036 0.000 2.488 75 R HA 0.347 4.687 4.340 0.000 0.000 0.317 75 R C -1.361 175.026 176.300 0.144 0.000 0.941 75 R CA 0.493 56.653 56.100 0.099 0.000 1.076 75 R CB 0.156 30.497 30.300 0.068 0.000 0.917 75 R HN 0.440 nan 8.270 nan 0.000 0.407 76 V N 7.094 127.154 119.914 0.244 0.000 2.624 76 V HA 0.205 4.325 4.120 0.000 0.000 0.294 76 V C -0.520 175.777 176.094 0.338 0.000 1.077 76 V CA -0.769 61.700 62.300 0.282 0.000 0.905 76 V CB 1.657 33.618 31.823 0.231 0.000 1.025 76 V HN 0.662 nan 8.190 nan 0.000 0.440 77 L N 3.986 125.363 121.223 0.256 0.000 2.472 77 L HA 0.474 4.814 4.340 0.000 0.000 0.260 77 L C 0.210 177.133 176.870 0.088 0.000 1.209 77 L CA 0.169 55.090 54.840 0.135 0.000 0.817 77 L CB 0.821 42.849 42.059 -0.053 0.000 1.106 77 L HN 0.711 nan 8.230 nan 0.000 0.479 78 M N 2.080 121.699 119.600 0.032 0.000 2.238 78 M HA 0.397 4.877 4.480 0.000 0.000 0.350 78 M C -1.507 174.808 176.300 0.025 0.000 1.138 78 M CA 0.024 55.280 55.300 -0.073 0.000 1.040 78 M CB 1.001 33.454 32.600 -0.244 0.000 1.639 78 M HN 0.271 nan 8.290 nan 0.000 0.451 79 F N 7.816 127.707 119.950 -0.098 0.000 2.499 79 F HA 0.662 5.189 4.527 0.000 0.000 0.333 79 F C -1.645 174.158 175.800 0.005 0.000 1.138 79 F CA -1.883 56.069 58.000 -0.079 0.000 0.945 79 F CB 0.895 39.840 39.000 -0.092 0.000 1.181 79 F HN 0.498 nan 8.300 nan 0.000 0.435 80 I N 6.681 127.149 120.570 -0.169 0.000 2.410 80 I HA 0.752 4.922 4.170 0.000 0.000 0.286 80 I C -0.996 174.903 176.117 -0.363 0.000 1.009 80 I CA -1.316 59.861 61.300 -0.206 0.000 1.111 80 I CB 1.293 39.386 38.000 0.156 0.000 1.262 80 I HN 0.346 nan 8.210 nan 0.000 0.443 81 V N 3.053 122.669 119.914 -0.495 0.000 3.087 81 V HA 0.683 4.803 4.120 0.000 0.000 0.306 81 V C -0.595 175.344 176.094 -0.259 0.000 1.187 81 V CA -0.949 61.102 62.300 -0.415 0.000 0.999 81 V CB 2.068 33.512 31.823 -0.632 0.000 1.049 81 V HN 0.619 nan 8.190 nan 0.000 0.431 82 I N 3.168 123.645 120.570 -0.155 0.000 2.388 82 I HA 0.357 4.527 4.170 0.000 0.000 0.281 82 I C 0.320 176.390 176.117 -0.079 0.000 1.046 82 I CA -0.603 60.646 61.300 -0.086 0.000 1.187 82 I CB 1.038 39.011 38.000 -0.044 0.000 1.351 82 I HN 0.810 nan 8.210 nan 0.000 0.472 83 N N 6.658 125.312 118.700 -0.077 0.000 2.394 83 N HA -0.028 4.712 4.740 0.000 0.000 0.277 83 N C -2.116 173.371 175.510 -0.039 0.000 1.346 83 N CA -0.883 52.129 53.050 -0.065 0.000 0.910 83 N CB 0.459 38.921 38.487 -0.043 0.000 1.201 83 N HN 0.343 nan 8.380 nan 0.000 0.488 84 P HA 0.015 nan 4.420 nan 0.000 0.258 84 P C 0.955 178.245 177.300 -0.016 0.000 1.319 84 P CA 0.040 63.126 63.100 -0.023 0.000 0.785 84 P CB 0.355 32.042 31.700 -0.022 0.000 1.252 85 V N -0.403 119.502 119.914 -0.015 0.000 2.300 85 V HA -0.082 4.038 4.120 0.000 0.000 0.233 85 V C 2.059 178.150 176.094 -0.005 0.000 1.052 85 V CA 2.455 64.750 62.300 -0.007 0.000 1.026 85 V CB -1.412 30.410 31.823 -0.001 0.000 0.661 85 V HN 0.214 nan 8.190 nan 0.000 0.470 86 T N -2.132 112.420 114.554 -0.003 0.000 3.132 86 T HA 0.447 4.797 4.350 0.000 0.000 0.274 86 T C 0.859 175.556 174.700 -0.004 0.000 1.011 86 T CA 0.379 62.478 62.100 -0.001 0.000 0.899 86 T CB -0.007 68.863 68.868 0.004 0.000 1.089 86 T HN 1.303 nan 8.240 nan 0.000 0.543 87 G N 1.070 109.865 108.800 -0.008 0.000 3.129 87 G HA2 0.148 4.109 3.960 0.000 0.000 0.304 87 G HA3 0.148 4.109 3.960 0.000 0.000 0.304 87 G C -0.574 174.321 174.900 -0.009 0.000 0.679 87 G CA 0.154 45.248 45.100 -0.011 0.000 0.812 87 G HN 0.954 nan 8.290 nan 0.000 0.409 88 E N 0.465 120.658 120.200 -0.011 0.000 2.565 88 E HA 0.226 4.576 4.350 0.000 0.000 0.289 88 E C -0.401 176.193 176.600 -0.010 0.000 1.182 88 E CA -0.433 55.962 56.400 -0.008 0.000 0.932 88 E CB 0.020 29.719 29.700 -0.001 0.000 1.145 88 E HN 0.823 nan 8.360 nan 0.000 0.440 89 Q N 1.320 121.113 119.800 -0.011 0.000 2.352 89 Q HA 0.574 4.915 4.340 0.000 0.000 0.260 89 Q C -0.293 175.720 176.000 0.022 0.000 0.976 89 Q CA 0.394 56.190 55.803 -0.011 0.000 0.881 89 Q CB 0.733 29.464 28.738 -0.013 0.000 1.235 89 Q HN 0.593 nan 8.270 nan 0.000 0.419 90 G N 1.661 110.481 108.800 0.033 0.000 2.513 90 G HA2 0.382 4.342 3.960 0.000 0.000 0.317 90 G HA3 0.382 4.342 3.960 0.000 0.000 0.317 90 G C -1.602 173.481 174.900 0.306 0.000 1.277 90 G CA -0.435 44.794 45.100 0.215 0.000 0.955 90 G HN 0.713 nan 8.290 nan 0.000 0.484 91 C N 3.638 123.175 119.300 0.396 0.000 2.239 91 C HA 0.803 5.263 4.460 0.000 0.000 0.323 91 C C -1.016 174.144 174.990 0.284 0.000 1.205 91 C CA -0.964 58.233 59.018 0.297 0.000 1.584 91 C CB -1.810 26.042 27.740 0.186 0.000 2.201 91 C HN 0.459 nan 8.230 nan 0.000 0.475 92 F N 5.885 125.865 119.950 0.050 0.000 2.577 92 F HA 0.767 5.295 4.527 0.000 0.000 0.318 92 F C 0.064 175.898 175.800 0.057 0.000 1.065 92 F CA -0.980 57.075 58.000 0.092 0.000 0.929 92 F CB 1.707 40.798 39.000 0.153 0.000 1.237 92 F HN 0.196 nan 8.300 nan 0.000 0.468 93 M N 4.569 124.287 119.600 0.196 0.000 2.263 93 M HA 0.447 4.927 4.480 0.000 0.000 0.295 93 M C -0.737 175.619 176.300 0.093 0.000 1.028 93 M CA -0.559 54.829 55.300 0.148 0.000 0.921 93 M CB 1.790 34.531 32.600 0.234 0.000 1.601 93 M HN 0.591 nan 8.290 nan 0.000 0.440 94 I N 1.503 122.086 120.570 0.023 0.000 2.371 94 I HA 0.468 4.638 4.170 0.000 0.000 0.282 94 I C -0.054 176.236 176.117 0.290 0.000 1.031 94 I CA -0.755 60.544 61.300 -0.002 0.000 1.180 94 I CB 0.829 38.656 38.000 -0.288 0.000 1.336 94 I HN 0.526 nan 8.210 nan 0.000 0.467 95 D N 5.620 126.219 120.400 0.332 0.000 2.356 95 D HA 0.033 4.673 4.640 0.000 0.000 0.258 95 D C 1.021 177.448 176.300 0.212 0.000 1.279 95 D CA -0.314 53.862 54.000 0.292 0.000 1.016 95 D CB 0.741 41.737 40.800 0.327 0.000 1.107 95 D HN 0.575 nan 8.370 nan 0.000 0.544 96 R N -0.528 119.982 120.500 0.016 0.000 2.066 96 R HA -0.072 4.268 4.340 0.000 0.000 0.232 96 R C 0.312 176.595 176.300 -0.029 0.000 1.131 96 R CA 1.170 57.147 56.100 -0.205 0.000 0.955 96 R CB -0.400 29.797 30.300 -0.172 0.000 0.851 96 R HN 0.552 nan 8.270 nan 0.000 0.432 97 E N 0.783 121.023 120.200 0.066 0.000 2.338 97 E HA 0.036 4.386 4.350 0.000 0.000 0.272 97 E C -0.889 175.829 176.600 0.197 0.000 1.029 97 E CA 0.018 56.489 56.400 0.117 0.000 0.872 97 E CB 0.443 30.200 29.700 0.094 0.000 1.015 97 E HN 0.172 nan 8.360 nan 0.000 0.417 98 N N 5.304 124.138 118.700 0.224 0.000 2.454 98 N HA 0.015 4.755 4.740 0.000 0.000 0.285 98 N C -1.071 174.609 175.510 0.285 0.000 1.233 98 N CA 0.207 53.430 53.050 0.289 0.000 1.036 98 N CB -0.180 38.462 38.487 0.258 0.000 1.423 98 N HN 0.366 nan 8.380 nan 0.000 0.495 99 N N 2.113 120.990 118.700 0.295 0.000 2.249 99 N HA 0.234 4.974 4.740 0.000 0.000 0.296 99 N C -1.402 174.192 175.510 0.139 0.000 1.051 99 N CA -0.393 52.763 53.050 0.177 0.000 0.815 99 N CB 1.203 39.709 38.487 0.031 0.000 1.487 99 N HN 0.182 nan 8.380 nan 0.000 0.475 100 Y N 1.222 121.357 120.300 -0.274 0.000 2.334 100 Y HA 0.376 4.926 4.550 0.000 0.000 0.336 100 Y C -0.432 175.273 175.900 -0.324 0.000 0.960 100 Y CA -0.680 57.345 58.100 -0.125 0.000 1.164 100 Y CB 0.576 39.118 38.460 0.137 0.000 1.155 100 Y HN 0.402 nan 8.280 nan 0.000 0.478 101 Y N 2.988 123.358 120.300 0.117 0.000 2.387 101 Y HA 0.524 5.074 4.550 0.000 0.000 0.330 101 Y C -0.268 175.470 175.900 -0.270 0.000 1.133 101 Y CA -0.917 57.168 58.100 -0.025 0.000 1.152 101 Y CB 1.450 39.921 38.460 0.018 0.000 1.215 101 Y HN 0.446 nan 8.280 nan 0.000 0.466 102 L N 3.912 125.039 121.223 -0.159 0.000 2.384 102 L HA 0.456 4.796 4.340 0.000 0.000 0.261 102 L C -1.066 175.702 176.870 -0.169 0.000 1.024 102 L CA -0.613 53.967 54.840 -0.433 0.000 0.899 102 L CB 0.213 41.957 42.059 -0.525 0.000 1.243 102 L HN 0.472 nan 8.230 nan 0.000 0.449 103 V N 2.531 122.388 119.914 -0.096 0.000 3.185 103 V HA 0.181 4.301 4.120 0.000 0.000 0.305 103 V C 0.893 176.963 176.094 -0.040 0.000 1.090 103 V CA -0.372 61.929 62.300 0.002 0.000 1.107 103 V CB 0.830 32.723 31.823 0.117 0.000 1.061 103 V HN 0.740 nan 8.190 nan 0.000 0.480 104 N N 0.729 119.378 118.700 -0.085 0.000 2.273 104 N HA 0.161 4.902 4.740 0.000 0.000 0.259 104 N C 0.706 176.077 175.510 -0.231 0.000 1.320 104 N CA 0.287 53.251 53.050 -0.143 0.000 0.931 104 N CB -0.081 38.315 38.487 -0.151 0.000 1.075 104 N HN 0.866 nan 8.380 nan 0.000 0.433 105 G N 0.519 109.115 108.800 -0.339 0.000 2.356 105 G HA2 0.381 4.341 3.960 0.000 0.000 0.273 105 G HA3 0.381 4.341 3.960 0.000 0.000 0.273 105 G C -1.283 173.156 174.900 -0.768 0.000 1.213 105 G CA 0.234 45.114 45.100 -0.366 0.000 0.955 105 G HN 0.233 nan 8.290 nan 0.000 0.454 106 F N 0.921 120.549 119.950 -0.537 0.000 2.588 106 F HA 0.467 4.994 4.527 0.000 0.000 0.314 106 F C 0.095 175.415 175.800 -0.799 0.000 1.134 106 F CA -1.081 56.266 58.000 -1.087 0.000 0.961 106 F CB 2.631 40.722 39.000 -1.515 0.000 1.239 106 F HN 0.260 nan 8.300 nan 0.000 0.448 107 R N 3.454 123.773 120.500 -0.301 0.000 2.666 107 R HA 0.384 4.724 4.340 0.000 0.000 0.275 107 R C -1.428 174.901 176.300 0.047 0.000 1.266 107 R CA -0.214 55.839 56.100 -0.078 0.000 1.401 107 R CB 0.037 30.388 30.300 0.085 0.000 1.145 107 R HN 0.421 nan 8.270 nan 0.000 0.581 108 F N 4.243 124.279 119.950 0.144 0.000 2.421 108 F HA 0.351 4.878 4.527 0.000 0.000 0.358 108 F C -1.574 174.302 175.800 0.126 0.000 1.115 108 F CA -1.791 56.303 58.000 0.157 0.000 1.160 108 F CB 1.025 40.196 39.000 0.283 0.000 1.123 108 F HN 0.318 nan 8.300 nan 0.000 0.508 109 P HA 0.642 nan 4.420 nan 0.000 0.328 109 P C -0.849 176.543 177.300 0.152 0.000 1.257 109 P CA -0.469 62.737 63.100 0.177 0.000 0.795 109 P CB 1.672 33.456 31.700 0.141 0.000 1.903 110 R N -2.588 117.983 120.500 0.118 0.000 3.380 110 R HA 0.753 5.093 4.340 0.000 0.000 0.260 110 R C -1.458 174.898 176.300 0.093 0.000 1.074 110 R CA -0.631 55.533 56.100 0.107 0.000 0.924 110 R CB 0.014 30.369 30.300 0.092 0.000 1.514 110 R HN 0.174 nan 8.270 nan 0.000 0.417 111 L N 1.932 123.205 121.223 0.084 0.000 2.409 111 L HA 0.347 4.687 4.340 0.000 0.000 0.262 111 L C -2.165 174.744 176.870 0.064 0.000 1.346 111 L CA -0.775 54.108 54.840 0.072 0.000 0.848 111 L CB 1.845 43.947 42.059 0.073 0.000 1.006 111 L HN 0.546 nan 8.230 nan 0.000 0.505 112 P HA 0.031 nan 4.420 nan 0.000 0.221 112 P C 0.570 177.896 177.300 0.044 0.000 1.155 112 P CA 0.742 63.873 63.100 0.051 0.000 0.812 112 P CB 0.386 32.114 31.700 0.046 0.000 0.801 113 Q N -0.091 119.734 119.800 0.041 0.000 2.985 113 Q HA 0.138 4.478 4.340 0.000 0.000 0.318 113 Q C 1.679 177.702 176.000 0.038 0.000 1.148 113 Q CA 0.839 56.663 55.803 0.036 0.000 0.375 113 Q CB -0.502 28.255 28.738 0.032 0.000 5.543 113 Q HN 0.042 nan 8.270 nan 0.000 0.322 114 K N -0.012 120.410 120.400 0.037 0.000 2.826 114 K HA 0.095 4.415 4.320 0.000 0.000 0.195 114 K C -0.696 175.928 176.600 0.040 0.000 1.516 114 K CA 0.363 56.672 56.287 0.037 0.000 1.213 114 K CB 0.082 32.600 32.500 0.031 0.000 1.762 114 K HN 0.269 nan 8.250 nan 0.000 0.583 115 K N 2.607 123.031 120.400 0.039 0.000 2.543 115 K HA -0.056 4.264 4.320 0.000 0.000 0.279 115 K C -0.045 176.590 176.600 0.058 0.000 1.001 115 K CA 0.488 56.801 56.287 0.043 0.000 1.088 115 K CB 0.319 32.843 32.500 0.041 0.000 0.863 115 K HN -0.058 nan 8.250 nan 0.000 0.488 116 K N 2.397 122.832 120.400 0.058 0.000 2.555 116 K HA -0.103 4.218 4.320 0.000 0.000 0.193 116 K C 0.520 177.209 176.600 0.149 0.000 1.032 116 K CA 0.929 57.255 56.287 0.064 0.000 1.004 116 K CB 0.075 32.586 32.500 0.017 0.000 0.804 116 K HN 0.662 nan 8.250 nan 0.000 0.496 117 E N 0.650 120.949 120.200 0.164 0.000 2.162 117 E HA -0.089 4.262 4.350 0.000 0.000 0.193 117 E C 1.434 178.098 176.600 0.107 0.000 0.953 117 E CA 0.269 56.782 56.400 0.189 0.000 0.849 117 E CB 0.082 29.838 29.700 0.093 0.000 0.810 117 E HN 0.153 nan 8.360 nan 0.000 0.470 118 E N 0.664 120.909 120.200 0.075 0.000 2.549 118 E HA -0.352 3.999 4.350 0.000 0.000 0.249 118 E C 1.733 178.363 176.600 0.051 0.000 1.084 118 E CA 2.580 59.012 56.400 0.054 0.000 1.243 118 E CB -0.693 29.041 29.700 0.057 0.000 1.105 118 E HN 0.270 nan 8.360 nan 0.000 0.477 119 L N -0.741 120.525 121.223 0.072 0.000 2.113 119 L HA -0.245 4.095 4.340 0.000 0.000 0.221 119 L C 2.542 179.435 176.870 0.037 0.000 1.084 119 L CA 2.225 57.107 54.840 0.071 0.000 0.787 119 L CB -1.154 40.963 42.059 0.097 0.000 0.893 119 L HN 0.165 nan 8.230 nan 0.000 0.440 120 L N -1.060 120.161 121.223 -0.002 0.000 2.353 120 L HA -0.145 4.195 4.340 0.000 0.000 0.220 120 L C 2.484 179.330 176.870 -0.040 0.000 1.133 120 L CA 1.450 56.254 54.840 -0.060 0.000 0.798 120 L CB -0.333 41.634 42.059 -0.154 0.000 0.922 120 L HN 0.467 nan 8.230 nan 0.000 0.445 121 E N -1.555 118.637 120.200 -0.014 0.000 2.500 121 E HA 0.027 4.377 4.350 0.000 0.000 0.217 121 E C 0.864 177.471 176.600 0.012 0.000 0.848 121 E CA 0.259 56.654 56.400 -0.008 0.000 1.217 121 E CB 0.393 30.085 29.700 -0.013 0.000 1.217 121 E HN 0.307 nan 8.360 nan 0.000 0.573 122 T N -0.502 114.067 114.554 0.025 0.000 2.748 122 T HA 0.330 4.680 4.350 0.000 0.000 0.304 122 T C 0.379 175.113 174.700 0.057 0.000 1.041 122 T CA -0.356 61.769 62.100 0.042 0.000 1.033 122 T CB 0.820 69.720 68.868 0.053 0.000 0.995 122 T HN 0.071 nan 8.240 nan 0.000 0.536 123 L N -0.109 121.156 121.223 0.070 0.000 2.765 123 L HA 0.520 4.860 4.340 0.000 0.000 0.263 123 L C -1.272 175.665 176.870 0.111 0.000 1.068 123 L CA -0.833 54.059 54.840 0.086 0.000 0.903 123 L CB 2.454 44.545 42.059 0.054 0.000 1.512 123 L HN 0.873 nan 8.230 nan 0.000 0.404 124 Q N 1.178 121.060 119.800 0.138 0.000 2.337 124 Q HA 0.490 4.830 4.340 0.000 0.000 0.270 124 Q C -1.703 174.348 176.000 0.085 0.000 1.043 124 Q CA -0.372 55.519 55.803 0.147 0.000 0.794 124 Q CB 2.039 30.934 28.738 0.262 0.000 1.281 124 Q HN 0.449 nan 8.270 nan 0.000 0.446 125 D N 2.438 122.866 120.400 0.046 0.000 2.890 125 D HA 0.459 5.099 4.640 0.000 0.000 0.233 125 D C -0.683 175.619 176.300 0.004 0.000 1.306 125 D CA 0.466 54.468 54.000 0.003 0.000 0.929 125 D CB 1.346 42.147 40.800 0.001 0.000 1.512 125 D HN 0.762 nan 8.370 nan 0.000 0.568 126 G N 2.896 111.693 108.800 -0.006 0.000 2.462 126 G HA2 -0.119 3.841 3.960 0.000 0.000 0.283 126 G HA3 -0.119 3.841 3.960 0.000 0.000 0.283 126 G C -0.343 174.575 174.900 0.030 0.000 1.043 126 G CA 0.299 45.423 45.100 0.040 0.000 1.300 126 G HN 0.583 nan 8.290 nan 0.000 0.518 127 T N 1.344 115.920 114.554 0.036 0.000 2.985 127 T HA 0.498 4.848 4.350 0.000 0.000 0.315 127 T C -0.549 174.129 174.700 -0.037 0.000 1.001 127 T CA -0.529 61.550 62.100 -0.036 0.000 1.016 127 T CB 1.555 70.375 68.868 -0.079 0.000 0.993 127 T HN 0.584 nan 8.240 nan 0.000 0.454 128 L N 5.921 127.095 121.223 -0.082 0.000 2.316 128 L HA 0.680 5.021 4.340 0.000 0.000 0.280 128 L C -0.958 175.770 176.870 -0.237 0.000 1.006 128 L CA -0.676 54.088 54.840 -0.127 0.000 0.836 128 L CB 0.865 42.838 42.059 -0.144 0.000 1.221 128 L HN 0.596 nan 8.230 nan 0.000 0.418 129 L N 1.076 122.145 121.223 -0.256 0.000 2.406 129 L HA 0.662 5.002 4.340 0.000 0.000 0.272 129 L C -1.121 175.607 176.870 -0.237 0.000 0.980 129 L CA -0.853 53.810 54.840 -0.296 0.000 0.831 129 L CB 1.888 43.724 42.059 -0.372 0.000 1.253 129 L HN 0.358 nan 8.230 nan 0.000 0.406 130 D N 2.472 122.660 120.400 -0.353 0.000 2.295 130 D HA 0.650 5.290 4.640 0.000 0.000 0.248 130 D C 0.072 175.921 176.300 -0.752 0.000 1.154 130 D CA 0.453 54.203 54.000 -0.415 0.000 0.857 130 D CB 1.799 42.366 40.800 -0.389 0.000 1.117 130 D HN 0.881 nan 8.370 nan 0.000 0.468 131 G N 2.388 110.967 108.800 -0.367 0.000 2.658 131 G HA2 0.479 4.439 3.960 0.000 0.000 0.292 131 G HA3 0.479 4.439 3.960 0.000 0.000 0.292 131 G C -0.987 173.871 174.900 -0.071 0.000 1.320 131 G CA -0.583 44.225 45.100 -0.486 0.000 0.933 131 G HN 0.329 nan 8.290 nan 0.000 0.476 132 E N 0.492 120.601 120.200 -0.151 0.000 2.186 132 E HA 0.201 4.551 4.350 0.000 0.000 0.255 132 E C -1.013 175.458 176.600 -0.215 0.000 0.881 132 E CA -0.729 55.616 56.400 -0.092 0.000 0.752 132 E CB 1.975 31.634 29.700 -0.069 0.000 1.176 132 E HN 0.281 nan 8.360 nan 0.000 0.421 133 L N 5.992 127.173 121.223 -0.070 0.000 2.404 133 L HA 0.078 4.418 4.340 0.000 0.000 0.277 133 L C 0.141 176.952 176.870 -0.098 0.000 1.184 133 L CA -0.211 54.596 54.840 -0.055 0.000 1.013 133 L CB -0.155 41.912 42.059 0.013 0.000 1.318 133 L HN 0.242 nan 8.230 nan 0.000 0.435 134 V N 2.099 121.927 119.914 -0.143 0.000 3.596 134 V HA 0.530 4.650 4.120 0.000 0.000 0.288 134 V C 0.392 176.462 176.094 -0.041 0.000 1.021 134 V CA -0.612 61.621 62.300 -0.112 0.000 1.020 134 V CB 0.962 32.659 31.823 -0.209 0.000 1.243 134 V HN 0.439 nan 8.190 nan 0.000 0.433 135 I N 0.224 120.802 120.570 0.013 0.000 2.863 135 I HA 0.668 4.838 4.170 0.000 0.000 0.311 135 I C -0.197 175.972 176.117 0.087 0.000 1.026 135 I CA -0.631 60.694 61.300 0.042 0.000 1.077 135 I CB 1.374 39.397 38.000 0.040 0.000 1.262 135 I HN 0.550 nan 8.210 nan 0.000 0.461 136 Q N 1.973 121.824 119.800 0.086 0.000 2.269 136 Q HA 0.402 4.742 4.340 0.000 0.000 0.263 136 Q C -1.262 174.783 176.000 0.075 0.000 0.983 136 Q CA -0.384 55.480 55.803 0.102 0.000 0.777 136 Q CB 2.429 31.239 28.738 0.120 0.000 1.273 136 Q HN 0.704 nan 8.270 nan 0.000 0.440 137 T N 2.645 117.233 114.554 0.057 0.000 2.817 137 T HA 0.204 4.554 4.350 0.000 0.000 0.293 137 T C 0.273 174.996 174.700 0.039 0.000 0.964 137 T CA -0.278 61.847 62.100 0.041 0.000 1.085 137 T CB 0.424 69.308 68.868 0.026 0.000 0.921 137 T HN 0.286 nan 8.240 nan 0.000 0.502 138 N N 4.199 122.924 118.700 0.041 0.000 2.470 138 N HA 0.116 4.856 4.740 0.000 0.000 0.268 138 N C -1.654 173.872 175.510 0.026 0.000 1.136 138 N CA -1.856 51.217 53.050 0.038 0.000 0.961 138 N CB 1.641 40.153 38.487 0.042 0.000 1.067 138 N HN 0.261 nan 8.380 nan 0.000 0.468 139 P HA -0.024 nan 4.420 nan 0.000 0.220 139 P C 1.453 178.761 177.300 0.014 0.000 1.154 139 P CA 0.756 63.863 63.100 0.012 0.000 0.830 139 P CB 0.257 31.961 31.700 0.005 0.000 0.803 140 M N -1.292 118.318 119.600 0.018 0.000 2.476 140 M HA -0.011 4.469 4.480 0.000 0.000 0.262 140 M C 0.484 176.795 176.300 0.018 0.000 1.079 140 M CA 1.493 56.803 55.300 0.017 0.000 1.104 140 M CB -0.095 32.517 32.600 0.020 0.000 1.409 140 M HN -0.138 nan 8.290 nan 0.000 0.467 141 T N -1.011 113.555 114.554 0.021 0.000 3.048 141 T HA 0.197 4.547 4.350 0.000 0.000 0.254 141 T C 0.476 175.189 174.700 0.022 0.000 0.942 141 T CA -0.157 61.957 62.100 0.022 0.000 0.931 141 T CB 0.669 69.553 68.868 0.026 0.000 1.220 141 T HN 0.229 nan 8.240 nan 0.000 0.503 142 K N 0.344 120.758 120.400 0.023 0.000 3.510 142 K HA -0.093 4.227 4.320 0.000 0.000 0.280 142 K C -0.294 176.323 176.600 0.028 0.000 1.307 142 K CA 0.260 56.561 56.287 0.023 0.000 0.955 142 K CB -2.137 30.374 32.500 0.019 0.000 1.363 142 K HN 0.360 nan 8.250 nan 0.000 0.492 143 L N 4.572 125.815 121.223 0.033 0.000 2.456 143 L HA 0.035 4.375 4.340 0.000 0.000 0.277 143 L C 1.247 178.145 176.870 0.047 0.000 1.124 143 L CA 0.131 54.994 54.840 0.039 0.000 0.880 143 L CB 0.301 42.384 42.059 0.040 0.000 1.192 143 L HN 0.034 nan 8.230 nan 0.000 0.463 144 Q N 3.924 123.752 119.800 0.046 0.000 2.340 144 Q HA 0.442 4.782 4.340 0.000 0.000 0.249 144 Q C -0.684 175.354 176.000 0.063 0.000 0.957 144 Q CA -0.180 55.655 55.803 0.053 0.000 0.882 144 Q CB 1.913 30.678 28.738 0.045 0.000 1.235 144 Q HN 0.565 nan 8.270 nan 0.000 0.439 145 E N 0.815 121.059 120.200 0.074 0.000 2.372 145 E HA 0.294 4.644 4.350 0.000 0.000 0.279 145 E C -1.176 175.478 176.600 0.089 0.000 0.946 145 E CA -0.852 55.604 56.400 0.093 0.000 0.769 145 E CB 2.050 31.818 29.700 0.114 0.000 1.230 145 E HN 0.333 nan 8.360 nan 0.000 0.442 146 L N 2.844 124.127 121.223 0.100 0.000 2.416 146 L HA 0.402 4.742 4.340 0.000 0.000 0.272 146 L C -0.347 176.554 176.870 0.050 0.000 1.161 146 L CA 0.740 55.614 54.840 0.058 0.000 0.845 146 L CB 0.489 42.600 42.059 0.087 0.000 1.119 146 L HN 0.678 nan 8.230 nan 0.000 0.464 147 R N 4.188 124.654 120.500 -0.057 0.000 2.604 147 R HA 0.302 4.642 4.340 0.000 0.000 0.270 147 R C -2.218 174.004 176.300 -0.129 0.000 1.052 147 R CA -0.699 55.376 56.100 -0.042 0.000 0.902 147 R CB 1.703 32.035 30.300 0.054 0.000 1.233 147 R HN 0.556 nan 8.270 nan 0.000 0.455 148 Y N 4.524 124.681 120.300 -0.239 0.000 2.331 148 Y HA 0.507 5.057 4.550 0.000 0.000 0.334 148 Y C -1.610 174.264 175.900 -0.044 0.000 0.960 148 Y CA -0.629 57.355 58.100 -0.193 0.000 1.130 148 Y CB 1.224 39.526 38.460 -0.263 0.000 1.164 148 Y HN 0.511 nan 8.280 nan 0.000 0.458 149 L N 6.640 127.567 121.223 -0.493 0.000 2.346 149 L HA 0.646 4.986 4.340 0.000 0.000 0.274 149 L C -0.900 175.759 176.870 -0.351 0.000 1.007 149 L CA -0.746 53.902 54.840 -0.319 0.000 0.818 149 L CB 1.986 43.883 42.059 -0.270 0.000 1.284 149 L HN 0.647 nan 8.230 nan 0.000 0.424 150 M N 2.371 121.871 119.600 -0.168 0.000 2.321 150 M HA 0.385 4.865 4.480 0.000 0.000 0.315 150 M C -0.397 175.883 176.300 -0.032 0.000 1.052 150 M CA -0.231 54.963 55.300 -0.177 0.000 0.936 150 M CB 1.757 34.279 32.600 -0.131 0.000 1.639 150 M HN 0.554 nan 8.290 nan 0.000 0.433 151 F N -1.746 118.109 119.950 -0.158 0.000 2.747 151 F HA 0.582 5.109 4.527 0.000 0.000 0.305 151 F C 0.019 175.778 175.800 -0.068 0.000 1.065 151 F CA -0.635 57.293 58.000 -0.120 0.000 1.230 151 F CB 0.271 39.215 39.000 -0.093 0.000 1.027 151 F HN 0.455 nan 8.300 nan 0.000 0.607 152 D N -0.801 119.452 120.400 -0.246 0.000 2.609 152 D HA 0.502 5.142 4.640 0.000 0.000 0.239 152 D C -1.815 174.264 176.300 -0.368 0.000 1.229 152 D CA -0.376 53.498 54.000 -0.211 0.000 0.808 152 D CB 2.536 43.298 40.800 -0.063 0.000 1.448 152 D HN 0.240 nan 8.370 nan 0.000 0.433 153 C N 2.819 121.902 119.300 -0.362 0.000 2.686 153 C HA 0.622 5.082 4.460 0.000 0.000 0.318 153 C C -0.317 174.428 174.990 -0.408 0.000 1.160 153 C CA -0.603 58.202 59.018 -0.354 0.000 1.396 153 C CB 0.313 27.923 27.740 -0.218 0.000 1.924 153 C HN 0.556 nan 8.230 nan 0.000 0.471 154 L N 2.688 123.657 121.223 -0.423 0.000 2.966 154 L HA 0.712 5.053 4.340 0.000 0.000 0.262 154 L C 0.306 177.052 176.870 -0.207 0.000 1.165 154 L CA 0.085 54.706 54.840 -0.365 0.000 0.978 154 L CB -0.986 40.783 42.059 -0.483 0.000 1.337 154 L HN 0.696 nan 8.230 nan 0.000 0.563 155 A N 0.359 123.070 122.820 -0.181 0.000 2.437 155 A HA 0.799 5.119 4.320 0.000 0.000 0.293 155 A C -1.452 176.067 177.584 -0.109 0.000 1.038 155 A CA -0.180 51.785 52.037 -0.119 0.000 0.708 155 A CB 1.493 20.445 19.000 -0.079 0.000 1.251 155 A HN 0.107 nan 8.150 nan 0.000 0.409 156 I N 2.070 122.580 120.570 -0.099 0.000 2.499 156 I HA 0.429 4.599 4.170 0.000 0.000 0.288 156 I C -0.443 175.641 176.117 -0.055 0.000 1.048 156 I CA 0.020 61.276 61.300 -0.072 0.000 1.062 156 I CB 1.542 39.503 38.000 -0.065 0.000 1.238 156 I HN 0.689 nan 8.210 nan 0.000 0.426 157 N N 5.900 124.592 118.700 -0.013 0.000 2.652 157 N HA -0.216 4.525 4.740 0.000 0.000 0.281 157 N C 1.102 176.605 175.510 -0.013 0.000 1.084 157 N CA 1.338 54.388 53.050 0.001 0.000 0.775 157 N CB -0.684 37.815 38.487 0.018 0.000 0.923 157 N HN 1.179 nan 8.380 nan 0.000 0.558 158 G N 0.063 108.859 108.800 -0.007 0.000 2.382 158 G HA2 -0.434 3.526 3.960 0.000 0.000 0.259 158 G HA3 -0.434 3.526 3.960 0.000 0.000 0.259 158 G C 0.293 175.180 174.900 -0.022 0.000 1.009 158 G CA 1.022 46.118 45.100 -0.006 0.000 0.625 158 G HN 0.818 nan 8.290 nan 0.000 0.541 159 R N 0.585 121.059 120.500 -0.044 0.000 2.343 159 R HA 0.380 4.720 4.340 0.000 0.000 0.326 159 R C 0.860 177.117 176.300 -0.072 0.000 1.055 159 R CA -0.019 56.043 56.100 -0.063 0.000 0.961 159 R CB -0.307 29.935 30.300 -0.096 0.000 0.978 159 R HN 0.524 nan 8.270 nan 0.000 0.443 160 C N 7.557 126.825 119.300 -0.054 0.000 2.693 160 C HA 0.110 4.570 4.460 0.000 0.000 0.393 160 C C 0.859 175.811 174.990 -0.062 0.000 1.348 160 C CA -0.422 58.563 59.018 -0.055 0.000 1.508 160 C CB -1.638 26.081 27.740 -0.036 0.000 2.295 160 C HN 0.905 nan 8.230 nan 0.000 0.605 161 L N 6.658 127.829 121.223 -0.087 0.000 2.934 161 L HA 0.135 4.475 4.340 0.000 0.000 0.233 161 L C 1.481 178.308 176.870 -0.072 0.000 1.358 161 L CA -0.096 54.697 54.840 -0.079 0.000 1.233 161 L CB -0.240 41.760 42.059 -0.099 0.000 1.594 161 L HN 0.875 nan 8.230 nan 0.000 0.439 162 T N -1.845 112.687 114.554 -0.036 0.000 2.898 162 T HA -0.082 4.268 4.350 0.000 0.000 0.241 162 T C 1.496 176.224 174.700 0.046 0.000 1.024 162 T CA 0.403 62.511 62.100 0.014 0.000 1.174 162 T CB 0.061 68.948 68.868 0.033 0.000 0.873 162 T HN 0.179 nan 8.240 nan 0.000 0.422 163 Q N 2.227 122.045 119.800 0.030 0.000 2.561 163 Q HA 0.097 4.437 4.340 0.000 0.000 0.217 163 Q C 0.577 176.599 176.000 0.037 0.000 0.980 163 Q CA 0.096 55.919 55.803 0.033 0.000 0.927 163 Q CB -0.545 28.206 28.738 0.021 0.000 0.980 163 Q HN 0.592 nan 8.270 nan 0.000 0.525 164 S N -0.950 114.775 115.700 0.041 0.000 2.509 164 S HA 0.642 5.112 4.470 0.000 0.000 0.297 164 S C -2.609 172.024 174.600 0.055 0.000 1.118 164 S CA -1.956 56.273 58.200 0.049 0.000 1.074 164 S CB 1.871 65.107 63.200 0.060 0.000 1.038 164 S HN -0.162 nan 8.310 nan 0.000 0.498 165 P HA 0.065 nan 4.420 nan 0.000 0.267 165 P C 0.927 178.262 177.300 0.058 0.000 1.195 165 P CA 0.100 63.225 63.100 0.042 0.000 0.773 165 P CB 0.123 31.842 31.700 0.032 0.000 0.837 166 T N 0.580 115.169 114.554 0.058 0.000 2.652 166 T HA -0.186 4.164 4.350 0.000 0.000 0.267 166 T C 1.841 176.614 174.700 0.122 0.000 1.039 166 T CA 2.310 64.473 62.100 0.104 0.000 1.153 166 T CB -0.917 68.031 68.868 0.133 0.000 0.863 166 T HN 0.607 nan 8.240 nan 0.000 0.428 167 S N 2.609 118.376 115.700 0.112 0.000 2.368 167 S HA -0.225 4.245 4.470 0.000 0.000 0.226 167 S C 2.336 176.983 174.600 0.079 0.000 1.044 167 S CA 1.937 60.217 58.200 0.133 0.000 1.062 167 S CB -1.062 62.205 63.200 0.111 0.000 0.931 167 S HN 0.685 nan 8.310 nan 0.000 0.440 168 S N 2.090 117.821 115.700 0.052 0.000 2.428 168 S HA 0.038 4.508 4.470 0.000 0.000 0.230 168 S C 1.912 176.573 174.600 0.102 0.000 1.014 168 S CA 0.436 58.649 58.200 0.023 0.000 0.957 168 S CB -0.426 62.801 63.200 0.045 0.000 0.784 168 S HN 0.494 nan 8.310 nan 0.000 0.499 169 R N 0.962 121.518 120.500 0.093 0.000 2.061 169 R HA 0.119 4.459 4.340 0.000 0.000 0.230 169 R C 2.411 178.737 176.300 0.044 0.000 1.140 169 R CA 1.485 57.623 56.100 0.064 0.000 0.940 169 R CB -0.860 29.440 30.300 -0.000 0.000 0.839 169 R HN 0.359 nan 8.270 nan 0.000 0.429 170 L N 0.545 121.791 121.223 0.038 0.000 1.997 170 L HA -0.295 4.045 4.340 0.000 0.000 0.216 170 L C 2.687 179.565 176.870 0.014 0.000 1.074 170 L CA 1.529 56.377 54.840 0.013 0.000 0.763 170 L CB -0.720 41.354 42.059 0.025 0.000 0.890 170 L HN 0.319 nan 8.230 nan 0.000 0.434 171 A N -0.410 122.416 122.820 0.011 0.000 1.849 171 A HA -0.338 3.982 4.320 0.000 0.000 0.216 171 A C 1.852 179.432 177.584 -0.007 0.000 1.225 171 A CA 2.225 54.241 52.037 -0.035 0.000 0.653 171 A CB -1.337 17.595 19.000 -0.114 0.000 0.844 171 A HN 0.522 nan 8.150 nan 0.000 0.453 172 H N -1.040 118.046 119.070 0.027 0.000 2.266 172 H HA -0.253 4.303 4.556 0.000 0.000 0.286 172 H C 1.930 177.290 175.328 0.053 0.000 1.102 172 H CA 2.017 58.086 56.048 0.035 0.000 1.182 172 H CB -0.448 29.327 29.762 0.021 0.000 1.345 172 H HN 0.435 nan 8.280 nan 0.000 0.485 173 L N 0.929 122.256 121.223 0.174 0.000 2.211 173 L HA -0.193 4.147 4.340 0.000 0.000 0.216 173 L C 2.180 179.156 176.870 0.175 0.000 1.092 173 L CA 2.047 56.970 54.840 0.138 0.000 0.767 173 L CB -0.829 41.258 42.059 0.046 0.000 0.894 173 L HN 0.360 nan 8.230 nan 0.000 0.437 174 G N -0.493 108.373 108.800 0.111 0.000 2.547 174 G HA2 -0.176 3.784 3.960 0.000 0.000 0.214 174 G HA3 -0.176 3.784 3.960 0.000 0.000 0.214 174 G C 1.415 176.418 174.900 0.173 0.000 1.254 174 G CA 0.749 45.905 45.100 0.092 0.000 0.817 174 G HN 0.376 nan 8.290 nan 0.000 0.551 175 K N 0.950 121.431 120.400 0.134 0.000 1.978 175 K HA -0.067 4.253 4.320 0.000 0.000 0.214 175 K C 2.176 178.875 176.600 0.165 0.000 1.049 175 K CA 1.485 57.855 56.287 0.137 0.000 0.939 175 K CB -0.875 31.690 32.500 0.108 0.000 0.721 175 K HN 0.296 nan 8.250 nan 0.000 0.441 176 E N 0.453 120.762 120.200 0.181 0.000 2.017 176 E HA -0.202 4.148 4.350 0.000 0.000 0.220 176 E C 1.856 178.595 176.600 0.232 0.000 1.032 176 E CA 2.040 58.555 56.400 0.191 0.000 0.888 176 E CB -0.511 29.298 29.700 0.181 0.000 0.801 176 E HN 0.302 nan 8.360 nan 0.000 0.503 177 F N -0.665 119.338 119.950 0.088 0.000 2.149 177 F HA -0.015 4.512 4.527 0.000 0.000 0.294 177 F C 2.088 177.970 175.800 0.137 0.000 1.095 177 F CA 1.093 59.126 58.000 0.055 0.000 1.276 177 F CB -0.321 38.649 39.000 -0.049 0.000 1.023 177 F HN 0.098 nan 8.300 nan 0.000 0.480 178 F N 1.041 120.946 119.950 -0.076 0.000 2.118 178 F HA -0.025 4.502 4.527 0.000 0.000 0.293 178 F C 2.555 178.391 175.800 0.060 0.000 1.102 178 F CA 1.471 59.397 58.000 -0.123 0.000 1.247 178 F CB -0.555 38.453 39.000 0.014 0.000 1.017 178 F HN -0.265 nan 8.300 nan 0.000 0.475 179 K N 0.985 121.562 120.400 0.295 0.000 2.049 179 K HA -0.217 4.103 4.320 0.000 0.000 0.219 179 K C -0.568 176.114 176.600 0.137 0.000 1.056 179 K CA 2.495 58.911 56.287 0.216 0.000 0.946 179 K CB -1.968 30.639 32.500 0.177 0.000 0.723 179 K HN 0.248 nan 8.250 nan 0.000 0.453 180 P HA -0.165 nan 4.420 nan 0.000 0.219 180 P C 1.566 178.908 177.300 0.069 0.000 1.150 180 P CA 1.212 64.362 63.100 0.084 0.000 0.814 180 P CB -0.273 31.486 31.700 0.098 0.000 0.787 181 Y N -0.073 120.135 120.300 -0.153 0.000 2.070 181 Y HA -0.254 4.296 4.550 0.000 0.000 0.280 181 Y C 2.363 178.189 175.900 -0.123 0.000 1.148 181 Y CA 1.806 59.822 58.100 -0.140 0.000 1.125 181 Y CB -1.082 37.108 38.460 -0.450 0.000 0.975 181 Y HN -0.232 nan 8.280 nan 0.000 0.492 182 F N 1.056 120.956 119.950 -0.083 0.000 2.113 182 F HA -0.150 4.377 4.527 0.000 0.000 0.297 182 F C 2.000 177.745 175.800 -0.091 0.000 1.103 182 F CA 2.091 60.031 58.000 -0.101 0.000 1.248 182 F CB -0.540 38.358 39.000 -0.170 0.000 0.999 182 F HN 0.115 nan 8.300 nan 0.000 0.475 183 D N 0.413 120.894 120.400 0.135 0.000 2.127 183 D HA -0.281 4.359 4.640 0.000 0.000 0.190 183 D C 2.253 178.518 176.300 -0.059 0.000 1.000 183 D CA 1.753 55.783 54.000 0.050 0.000 0.839 183 D CB -0.739 40.103 40.800 0.070 0.000 0.955 183 D HN 0.313 nan 8.370 nan 0.000 0.446 184 L N 0.169 121.361 121.223 -0.051 0.000 2.081 184 L HA -0.197 4.143 4.340 0.000 0.000 0.212 184 L C 2.287 179.044 176.870 -0.188 0.000 1.080 184 L CA 1.440 56.252 54.840 -0.046 0.000 0.754 184 L CB 0.003 42.050 42.059 -0.021 0.000 0.893 184 L HN -0.020 nan 8.230 nan 0.000 0.433 185 R N -0.881 119.396 120.500 -0.372 0.000 2.200 185 R HA -0.007 4.333 4.340 0.000 0.000 0.208 185 R C 1.975 178.049 176.300 -0.377 0.000 1.033 185 R CA 0.905 56.709 56.100 -0.494 0.000 1.000 185 R CB 0.017 29.885 30.300 -0.720 0.000 0.906 185 R HN 0.499 nan 8.270 nan 0.000 0.462 186 A N 0.358 122.990 122.820 -0.312 0.000 1.911 186 A HA 0.148 4.469 4.320 0.000 0.000 0.212 186 A C 2.182 179.635 177.584 -0.219 0.000 1.189 186 A CA 0.936 52.844 52.037 -0.216 0.000 0.639 186 A CB -0.343 18.610 19.000 -0.080 0.000 0.839 186 A HN 0.384 nan 8.150 nan 0.000 0.449 187 A N -0.839 121.803 122.820 -0.296 0.000 1.841 187 A HA 0.093 4.414 4.320 0.000 0.000 0.214 187 A C 0.626 177.815 177.584 -0.659 0.000 1.195 187 A CA 0.981 52.679 52.037 -0.566 0.000 0.611 187 A CB -0.546 17.954 19.000 -0.833 0.000 0.835 187 A HN 0.557 nan 8.150 nan 0.000 0.443 188 Y N -0.629 119.587 120.300 -0.141 0.000 2.686 188 Y HA 0.339 4.889 4.550 0.000 0.000 0.331 188 Y C -1.772 173.999 175.900 -0.215 0.000 0.996 188 Y CA -2.314 55.694 58.100 -0.153 0.000 1.293 188 Y CB 0.842 39.218 38.460 -0.141 0.000 1.092 188 Y HN 0.218 nan 8.280 nan 0.000 0.524 189 P HA -0.135 nan 4.420 nan 0.000 0.218 189 P C 0.509 177.708 177.300 -0.168 0.000 1.149 189 P CA 1.425 64.429 63.100 -0.161 0.000 0.817 189 P CB 0.596 32.222 31.700 -0.123 0.000 0.785 190 N N -0.183 118.454 118.700 -0.106 0.000 2.216 190 N HA -0.097 4.644 4.740 0.000 0.000 0.183 190 N C 1.778 177.199 175.510 -0.148 0.000 1.017 190 N CA 0.603 53.586 53.050 -0.111 0.000 0.861 190 N CB -0.785 37.662 38.487 -0.068 0.000 0.986 190 N HN -0.063 nan 8.380 nan 0.000 0.428 191 R N 0.524 120.933 120.500 -0.151 0.000 2.397 191 R HA -0.011 4.329 4.340 0.000 0.000 0.213 191 R C -0.507 175.648 176.300 -0.242 0.000 1.102 191 R CA 0.646 56.636 56.100 -0.183 0.000 1.040 191 R CB -0.631 29.551 30.300 -0.197 0.000 0.844 191 R HN 0.431 nan 8.270 nan 0.000 0.478 192 C N -3.391 115.701 119.300 -0.347 0.000 3.354 192 C HA 0.418 4.878 4.460 0.000 0.000 0.314 192 C C 0.421 175.129 174.990 -0.469 0.000 1.019 192 C CA -0.972 57.727 59.018 -0.532 0.000 1.293 192 C CB 0.655 27.644 27.740 -1.253 0.000 1.747 192 C HN 0.176 nan 8.230 nan 0.000 0.580 193 T N -0.228 114.183 114.554 -0.239 0.000 3.001 193 T HA -0.037 4.313 4.350 0.000 0.000 0.251 193 T C 1.970 176.609 174.700 -0.102 0.000 1.040 193 T CA 1.177 63.184 62.100 -0.155 0.000 0.985 193 T CB 0.146 68.948 68.868 -0.110 0.000 1.011 193 T HN 0.879 nan 8.240 nan 0.000 0.509 194 T N 0.556 115.051 114.554 -0.098 0.000 2.848 194 T HA -0.083 4.267 4.350 0.000 0.000 0.269 194 T C 0.583 175.156 174.700 -0.212 0.000 1.081 194 T CA 0.679 62.715 62.100 -0.107 0.000 1.125 194 T CB -1.140 67.679 68.868 -0.082 0.000 0.848 194 T HN 0.436 nan 8.240 nan 0.000 0.503 195 F N 3.192 122.806 119.950 -0.560 0.000 2.462 195 F HA 0.249 4.776 4.527 0.000 0.000 0.360 195 F C -0.826 174.715 175.800 -0.432 0.000 1.134 195 F CA -2.603 54.909 58.000 -0.815 0.000 1.148 195 F CB 1.103 39.855 39.000 -0.412 0.000 1.147 195 F HN 0.086 nan 8.300 nan 0.000 0.550 196 P HA -0.061 nan 4.420 nan 0.000 0.236 196 P C -0.548 176.883 177.300 0.218 0.000 1.177 196 P CA 0.926 63.993 63.100 -0.055 0.000 0.773 196 P CB 0.104 31.763 31.700 -0.068 0.000 0.878 197 F N -2.756 117.362 119.950 0.280 0.000 2.744 197 F HA 0.552 5.079 4.527 0.000 0.000 0.311 197 F C -1.106 174.931 175.800 0.395 0.000 1.144 197 F CA -2.453 55.722 58.000 0.290 0.000 0.938 197 F CB 0.578 39.726 39.000 0.247 0.000 1.292 197 F HN -0.433 nan 8.300 nan 0.000 0.444 198 K N 1.445 122.268 120.400 0.706 0.000 2.126 198 K HA 0.729 5.049 4.320 0.000 0.000 0.257 198 K C -1.408 175.524 176.600 0.554 0.000 1.007 198 K CA -0.597 56.043 56.287 0.589 0.000 0.928 198 K CB 1.003 33.737 32.500 0.391 0.000 1.013 198 K HN 0.674 nan 8.250 nan 0.000 0.473 199 I N 0.701 121.491 120.570 0.366 0.000 2.569 199 I HA 0.250 4.420 4.170 0.000 0.000 0.296 199 I C -0.406 175.897 176.117 0.309 0.000 1.028 199 I CA -0.031 61.381 61.300 0.187 0.000 1.082 199 I CB 2.040 39.884 38.000 -0.259 0.000 1.264 199 I HN 0.450 nan 8.210 nan 0.000 0.429 200 S N 5.273 121.178 115.700 0.340 0.000 2.570 200 S HA 0.647 5.117 4.470 0.000 0.000 0.270 200 S C -0.956 173.681 174.600 0.062 0.000 1.149 200 S CA -0.806 57.604 58.200 0.350 0.000 0.837 200 S CB 1.129 64.452 63.200 0.206 0.000 1.124 200 S HN 0.399 nan 8.310 nan 0.000 0.465 201 M N 2.766 122.209 119.600 -0.262 0.000 2.238 201 M HA 0.257 4.737 4.480 0.000 0.000 0.347 201 M C 0.182 176.328 176.300 -0.255 0.000 1.173 201 M CA 0.010 55.089 55.300 -0.368 0.000 1.147 201 M CB 0.193 32.437 32.600 -0.594 0.000 1.547 201 M HN 0.627 nan 8.290 nan 0.000 0.455 202 K N 3.076 123.347 120.400 -0.215 0.000 2.402 202 K HA 0.009 4.329 4.320 0.000 0.000 0.285 202 K C 0.330 176.815 176.600 -0.192 0.000 1.054 202 K CA -0.033 56.100 56.287 -0.256 0.000 1.001 202 K CB 0.154 32.590 32.500 -0.107 0.000 0.946 202 K HN 0.621 nan 8.250 nan 0.000 0.473 203 H N 3.819 122.801 119.070 -0.148 0.000 4.524 203 H HA -0.038 4.518 4.556 0.000 0.000 0.196 203 H C -0.133 175.049 175.328 -0.244 0.000 1.267 203 H CA -0.585 55.357 56.048 -0.177 0.000 1.489 203 H CB -0.368 29.320 29.762 -0.124 0.000 1.733 203 H HN 0.348 nan 8.280 nan 0.000 0.815 204 M N 3.224 122.713 119.600 -0.184 0.000 2.245 204 M HA 0.039 4.519 4.480 0.000 0.000 0.344 204 M C -0.471 175.552 176.300 -0.461 0.000 1.170 204 M CA 0.688 55.753 55.300 -0.392 0.000 1.135 204 M CB 0.649 32.859 32.600 -0.650 0.000 1.574 204 M HN 0.545 nan 8.290 nan 0.000 0.452 205 D N 2.444 122.553 120.400 -0.485 0.000 2.756 205 D HA 0.359 4.999 4.640 0.000 0.000 0.226 205 D C -1.251 174.849 176.300 -0.333 0.000 1.186 205 D CA -0.162 53.557 54.000 -0.469 0.000 0.845 205 D CB 1.114 41.726 40.800 -0.315 0.000 1.610 205 D HN 0.332 nan 8.370 nan 0.000 0.465 206 F N 0.674 120.597 119.950 -0.045 0.000 2.403 206 F HA 0.105 4.632 4.527 0.000 0.000 0.320 206 F C 2.370 178.158 175.800 -0.019 0.000 1.176 206 F CA -0.461 57.613 58.000 0.124 0.000 1.206 206 F CB 0.476 39.471 39.000 -0.007 0.000 1.235 206 F HN 0.332 nan 8.300 nan 0.000 0.565 207 S N 1.992 117.938 115.700 0.410 0.000 2.407 207 S HA -0.386 4.084 4.470 0.000 0.000 0.244 207 S C 1.660 176.397 174.600 0.228 0.000 1.077 207 S CA 2.157 60.541 58.200 0.307 0.000 1.159 207 S CB -1.688 61.802 63.200 0.483 0.000 1.045 207 S HN 0.748 nan 8.310 nan 0.000 0.438 208 Y N 1.855 122.353 120.300 0.329 0.000 2.621 208 Y HA 0.431 4.981 4.550 0.000 0.000 0.330 208 Y C 1.516 177.482 175.900 0.110 0.000 1.219 208 Y CA 0.136 58.353 58.100 0.196 0.000 1.286 208 Y CB -1.143 37.409 38.460 0.154 0.000 1.053 208 Y HN 0.417 nan 8.280 nan 0.000 0.498 209 Q N -0.145 119.646 119.800 -0.015 0.000 2.149 209 Q HA 0.272 4.612 4.340 0.000 0.000 0.221 209 Q C 1.487 177.456 176.000 -0.051 0.000 0.807 209 Q CA -0.141 55.632 55.803 -0.051 0.000 1.000 209 Q CB 0.298 28.927 28.738 -0.182 0.000 1.157 209 Q HN 0.537 nan 8.270 nan 0.000 0.487 210 L N 0.224 121.428 121.223 -0.032 0.000 2.085 210 L HA -0.317 4.023 4.340 0.000 0.000 0.218 210 L C 2.279 179.110 176.870 -0.066 0.000 1.080 210 L CA 1.770 56.570 54.840 -0.068 0.000 0.776 210 L CB -1.488 40.559 42.059 -0.019 0.000 0.891 210 L HN 0.208 nan 8.230 nan 0.000 0.437 211 V N -1.933 117.968 119.914 -0.022 0.000 2.220 211 V HA -0.329 3.791 4.120 0.000 0.000 0.250 211 V C 2.505 178.575 176.094 -0.040 0.000 1.056 211 V CA 1.981 64.269 62.300 -0.020 0.000 1.016 211 V CB -1.001 30.829 31.823 0.012 0.000 0.639 211 V HN 0.390 nan 8.190 nan 0.000 0.446 212 K N 0.431 120.808 120.400 -0.039 0.000 2.152 212 K HA -0.082 4.239 4.320 0.000 0.000 0.206 212 K C 2.106 178.646 176.600 -0.100 0.000 1.048 212 K CA 1.573 57.822 56.287 -0.062 0.000 0.933 212 K CB -0.865 31.600 32.500 -0.059 0.000 0.721 212 K HN 0.578 nan 8.250 nan 0.000 0.447 213 V N 1.430 121.271 119.914 -0.121 0.000 2.239 213 V HA -0.181 3.939 4.120 0.000 0.000 0.236 213 V C 2.469 178.477 176.094 -0.143 0.000 1.040 213 V CA 1.886 64.090 62.300 -0.160 0.000 0.996 213 V CB -1.161 30.544 31.823 -0.196 0.000 0.640 213 V HN 0.280 nan 8.190 nan 0.000 0.456 214 A N 0.055 122.791 122.820 -0.140 0.000 1.940 214 A HA -0.351 3.969 4.320 0.000 0.000 0.221 214 A C 2.161 179.691 177.584 -0.091 0.000 1.190 214 A CA 2.646 54.606 52.037 -0.127 0.000 0.647 214 A CB -0.771 18.145 19.000 -0.139 0.000 0.821 214 A HN 0.633 nan 8.150 nan 0.000 0.457 215 K N 0.013 120.367 120.400 -0.078 0.000 2.360 215 K HA -0.116 4.204 4.320 0.000 0.000 0.201 215 K C 2.216 178.777 176.600 -0.066 0.000 1.046 215 K CA 1.403 57.654 56.287 -0.060 0.000 0.940 215 K CB -0.151 32.320 32.500 -0.049 0.000 0.748 215 K HN 0.738 nan 8.250 nan 0.000 0.465 216 S N 0.688 116.335 115.700 -0.088 0.000 2.441 216 S HA -0.006 4.464 4.470 0.000 0.000 0.224 216 S C 1.868 176.411 174.600 -0.095 0.000 1.043 216 S CA -0.180 57.960 58.200 -0.100 0.000 0.948 216 S CB -0.242 62.874 63.200 -0.139 0.000 0.810 216 S HN 0.182 nan 8.310 nan 0.000 0.504 217 L N 2.407 123.572 121.223 -0.097 0.000 2.095 217 L HA -0.254 4.086 4.340 0.000 0.000 0.229 217 L C 1.266 178.110 176.870 -0.043 0.000 1.097 217 L CA 2.685 57.481 54.840 -0.073 0.000 0.813 217 L CB -1.543 40.471 42.059 -0.075 0.000 0.907 217 L HN 0.316 nan 8.230 nan 0.000 0.445 218 D N -0.796 119.582 120.400 -0.036 0.000 2.355 218 D HA -0.041 4.599 4.640 0.000 0.000 0.218 218 D C 1.278 177.560 176.300 -0.030 0.000 1.004 218 D CA 0.577 54.565 54.000 -0.020 0.000 0.880 218 D CB 0.196 40.991 40.800 -0.010 0.000 0.911 218 D HN 0.226 nan 8.370 nan 0.000 0.528 219 K N -0.225 120.146 120.400 -0.047 0.000 2.514 219 K HA 0.306 4.626 4.320 0.000 0.000 0.207 219 K C -0.315 176.241 176.600 -0.074 0.000 1.035 219 K CA -0.118 56.139 56.287 -0.050 0.000 1.113 219 K CB 0.401 32.875 32.500 -0.044 0.000 0.846 219 K HN 0.006 nan 8.250 nan 0.000 0.491 220 L N 1.832 122.997 121.223 -0.097 0.000 2.312 220 L HA 0.297 4.637 4.340 0.000 0.000 0.281 220 L C -1.000 175.758 176.870 -0.186 0.000 1.070 220 L CA -1.571 53.166 54.840 -0.172 0.000 0.805 220 L CB 0.978 42.906 42.059 -0.219 0.000 1.174 220 L HN 0.055 nan 8.230 nan 0.000 0.434 221 P HA -0.162 nan 4.420 nan 0.000 0.216 221 P C 0.361 177.615 177.300 -0.077 0.000 1.150 221 P CA 1.447 64.473 63.100 -0.124 0.000 0.837 221 P CB -0.085 31.559 31.700 -0.092 0.000 0.786 222 H N -0.549 118.532 119.070 0.017 0.000 2.683 222 H HA 0.499 5.055 4.556 0.000 0.000 0.276 222 H C -0.027 175.305 175.328 0.007 0.000 1.564 222 H CA -0.925 55.127 56.048 0.008 0.000 1.590 222 H CB -0.084 29.676 29.762 -0.003 0.000 1.692 222 H HN -0.170 nan 8.280 nan 0.000 0.871 223 L N 0.621 122.006 121.223 0.269 0.000 2.334 223 L HA 0.330 4.670 4.340 0.000 0.000 0.273 223 L C -0.413 176.549 176.870 0.153 0.000 1.013 223 L CA -0.561 54.364 54.840 0.142 0.000 0.816 223 L CB 2.133 44.239 42.059 0.079 0.000 1.278 223 L HN 0.752 nan 8.230 nan 0.000 0.431 224 S N -0.891 114.869 115.700 0.100 0.000 2.571 224 S HA 0.284 4.755 4.470 0.000 0.000 0.238 224 S C -0.904 173.745 174.600 0.081 0.000 1.153 224 S CA -0.915 57.336 58.200 0.086 0.000 1.141 224 S CB 0.719 63.974 63.200 0.092 0.000 1.133 224 S HN 0.651 nan 8.310 nan 0.000 0.464 225 D N 1.341 121.787 120.400 0.078 0.000 3.057 225 D HA 0.505 5.145 4.640 0.000 0.000 0.246 225 D C 0.738 177.131 176.300 0.155 0.000 1.238 225 D CA 0.007 54.067 54.000 0.100 0.000 0.949 225 D CB -0.131 40.709 40.800 0.066 0.000 1.086 225 D HN 1.043 nan 8.370 nan 0.000 0.487 226 G N -0.703 108.230 108.800 0.221 0.000 2.334 226 G HA2 0.184 4.144 3.960 0.000 0.000 0.315 226 G HA3 0.184 4.144 3.960 0.000 0.000 0.315 226 G C -1.917 173.140 174.900 0.262 0.000 1.284 226 G CA -0.998 44.348 45.100 0.410 0.000 0.985 226 G HN 0.260 nan 8.290 nan 0.000 0.504 227 L N 0.197 121.623 121.223 0.338 0.000 2.334 227 L HA 0.846 5.186 4.340 0.000 0.000 0.272 227 L C 0.171 177.174 176.870 0.222 0.000 1.020 227 L CA -0.969 53.956 54.840 0.142 0.000 0.812 227 L CB 1.682 43.751 42.059 0.017 0.000 1.264 227 L HN 0.666 nan 8.230 nan 0.000 0.439 228 I N 1.704 122.309 120.570 0.059 0.000 2.569 228 I HA 0.416 4.587 4.170 0.000 0.000 0.296 228 I C -1.453 174.674 176.117 0.016 0.000 1.028 228 I CA -0.442 60.915 61.300 0.095 0.000 1.082 228 I CB 1.894 39.890 38.000 -0.006 0.000 1.264 228 I HN 0.347 nan 8.210 nan 0.000 0.429 229 F N 3.561 123.516 119.950 0.008 0.000 2.518 229 F HA 0.460 4.987 4.527 0.000 0.000 0.323 229 F C -0.020 175.923 175.800 0.238 0.000 1.129 229 F CA -0.339 57.700 58.000 0.066 0.000 0.920 229 F CB 2.229 41.124 39.000 -0.176 0.000 1.160 229 F HN 0.236 nan 8.300 nan 0.000 0.440 230 T N 4.579 119.409 114.554 0.460 0.000 2.848 230 T HA 0.459 4.809 4.350 0.000 0.000 0.285 230 T C -3.006 171.632 174.700 -0.104 0.000 0.995 230 T CA -1.796 60.473 62.100 0.283 0.000 0.970 230 T CB 2.118 71.166 68.868 0.300 0.000 0.976 230 T HN 0.129 nan 8.240 nan 0.000 0.441 231 P HA 0.343 nan 4.420 nan 0.000 0.293 231 P C 0.824 177.804 177.300 -0.533 0.000 1.300 231 P CA -0.488 61.939 63.100 -1.122 0.000 0.792 231 P CB 1.153 32.086 31.700 -1.278 0.000 0.925 232 V N 5.285 124.865 119.914 -0.557 0.000 2.244 232 V HA -0.301 3.819 4.120 0.000 0.000 0.235 232 V C 2.315 178.298 176.094 -0.185 0.000 1.026 232 V CA 1.940 64.006 62.300 -0.389 0.000 0.990 232 V CB -1.424 30.172 31.823 -0.380 0.000 0.640 232 V HN 0.580 nan 8.190 nan 0.000 0.463 233 K N 0.504 120.821 120.400 -0.139 0.000 2.334 233 K HA -0.205 4.115 4.320 0.000 0.000 0.204 233 K C 0.917 177.493 176.600 -0.040 0.000 1.043 233 K CA 1.200 57.455 56.287 -0.054 0.000 0.933 233 K CB -0.476 32.019 32.500 -0.009 0.000 0.734 233 K HN 0.599 nan 8.250 nan 0.000 0.479 234 A N 1.761 124.519 122.820 -0.103 0.000 2.351 234 A HA 0.287 4.607 4.320 0.000 0.000 0.257 234 A C -2.306 175.266 177.584 -0.021 0.000 1.087 234 A CA -1.327 50.658 52.037 -0.087 0.000 0.798 234 A CB 0.172 19.058 19.000 -0.189 0.000 1.033 234 A HN -0.041 nan 8.150 nan 0.000 0.488 235 P HA 0.298 nan 4.420 nan 0.000 0.284 235 P C -0.594 176.757 177.300 0.086 0.000 1.258 235 P CA -0.264 62.869 63.100 0.054 0.000 0.824 235 P CB 0.705 32.431 31.700 0.043 0.000 1.038 236 Y N 1.450 121.742 120.300 -0.013 0.000 2.697 236 Y HA 0.287 4.837 4.550 0.000 0.000 0.471 236 Y C 0.401 176.294 175.900 -0.012 0.000 1.418 236 Y CA 1.270 59.363 58.100 -0.010 0.000 2.076 236 Y CB 0.276 38.726 38.460 -0.018 0.000 1.805 236 Y HN 0.346 nan 8.280 nan 0.000 0.660 237 T N -0.036 114.543 114.554 0.040 0.000 3.128 237 T HA 0.526 4.876 4.350 0.000 0.000 0.363 237 T C -0.543 174.173 174.700 0.027 0.000 1.610 237 T CA -0.393 61.674 62.100 -0.055 0.000 1.126 237 T CB 0.832 69.578 68.868 -0.202 0.000 1.416 237 T HN 0.838 nan 8.240 nan 0.000 0.480 238 A N 2.107 124.941 122.820 0.024 0.000 3.141 238 A HA 0.720 5.040 4.320 0.000 0.000 0.158 238 A C 1.249 178.819 177.584 -0.023 0.000 1.606 238 A CA 0.422 52.459 52.037 0.001 0.000 1.052 238 A CB -1.078 17.919 19.000 -0.006 0.000 1.645 238 A HN 1.197 nan 8.150 nan 0.000 0.778 239 G N -1.861 106.933 108.800 -0.011 0.000 2.432 239 G HA2 0.539 4.499 3.960 0.000 0.000 0.239 239 G HA3 0.539 4.499 3.960 0.000 0.000 0.239 239 G C 0.868 175.789 174.900 0.035 0.000 1.291 239 G CA 0.624 45.737 45.100 0.021 0.000 0.863 239 G HN 2.100 nan 8.290 nan 0.000 0.560 240 G N 1.202 110.050 108.800 0.080 0.000 2.633 240 G HA2 -0.270 3.690 3.960 0.000 0.000 0.263 240 G HA3 -0.270 3.690 3.960 0.000 0.000 0.263 240 G C 0.351 175.270 174.900 0.032 0.000 1.310 240 G CA 0.252 45.392 45.100 0.066 0.000 0.914 240 G HN 0.856 nan 8.290 nan 0.000 0.569 241 K N 0.639 121.053 120.400 0.023 0.000 2.276 241 K HA 0.351 4.671 4.320 0.000 0.000 0.259 241 K C -0.453 176.143 176.600 -0.007 0.000 1.001 241 K CA 0.188 56.482 56.287 0.012 0.000 0.927 241 K CB 0.654 33.165 32.500 0.017 0.000 0.969 241 K HN 0.585 nan 8.250 nan 0.000 0.490 242 D N 0.522 120.916 120.400 -0.010 0.000 2.763 242 D HA -0.008 4.632 4.640 0.000 0.000 0.235 242 D C 0.385 176.684 176.300 -0.001 0.000 1.334 242 D CA -0.145 53.842 54.000 -0.021 0.000 0.950 242 D CB 1.791 42.553 40.800 -0.063 0.000 1.433 242 D HN 0.434 nan 8.370 nan 0.000 0.580 243 S N 2.839 118.543 115.700 0.006 0.000 2.488 243 S HA -0.140 4.330 4.470 0.000 0.000 0.246 243 S C 1.418 176.039 174.600 0.036 0.000 0.992 243 S CA 1.142 59.355 58.200 0.021 0.000 0.963 243 S CB 0.045 63.256 63.200 0.019 0.000 0.754 243 S HN 0.542 nan 8.310 nan 0.000 0.519 244 L N 0.304 121.544 121.223 0.028 0.000 2.858 244 L HA 0.523 4.863 4.340 0.000 0.000 0.251 244 L C -0.241 176.699 176.870 0.118 0.000 1.149 244 L CA -0.046 54.833 54.840 0.065 0.000 0.955 244 L CB 0.694 42.743 42.059 -0.016 0.000 1.289 244 L HN 0.236 nan 8.230 nan 0.000 0.542 245 L N 1.282 122.550 121.223 0.074 0.000 2.265 245 L HA 0.541 4.881 4.340 0.000 0.000 0.289 245 L C -0.918 176.013 176.870 0.101 0.000 1.033 245 L CA -0.089 54.813 54.840 0.103 0.000 0.814 245 L CB 0.722 42.810 42.059 0.048 0.000 1.203 245 L HN -0.071 nan 8.230 nan 0.000 0.423 246 L N 5.734 127.032 121.223 0.125 0.000 2.346 246 L HA 0.573 4.913 4.340 0.000 0.000 0.276 246 L C -0.504 176.430 176.870 0.107 0.000 1.006 246 L CA -0.813 54.058 54.840 0.052 0.000 0.817 246 L CB 1.690 43.632 42.059 -0.196 0.000 1.272 246 L HN 0.589 nan 8.230 nan 0.000 0.421 247 K N 1.777 122.243 120.400 0.111 0.000 2.394 247 K HA 0.321 4.641 4.320 0.000 0.000 0.260 247 K C -1.430 175.289 176.600 0.199 0.000 0.967 247 K CA -0.618 55.760 56.287 0.151 0.000 0.855 247 K CB 1.444 34.001 32.500 0.095 0.000 1.101 247 K HN 0.460 nan 8.250 nan 0.000 0.433 248 W N 5.665 127.044 121.300 0.131 0.000 2.315 248 W HA 0.196 4.856 4.660 0.000 0.000 0.316 248 W C -0.502 176.088 176.519 0.118 0.000 1.211 248 W CA 0.088 57.536 57.345 0.172 0.000 1.201 248 W CB 1.023 30.625 29.460 0.236 0.000 1.184 248 W HN 0.664 nan 8.180 nan 0.000 0.544 249 K N 5.811 125.909 120.400 -0.502 0.000 2.480 249 K HA 0.590 4.910 4.320 0.000 0.000 0.258 249 K C -2.916 173.040 176.600 -1.073 0.000 0.990 249 K CA -2.099 53.928 56.287 -0.433 0.000 0.857 249 K CB 1.497 33.885 32.500 -0.187 0.000 1.384 249 K HN 0.071 nan 8.250 nan 0.000 0.446 250 P HA -0.066 nan 4.420 nan 0.000 0.265 250 P C 0.528 177.676 177.300 -0.253 0.000 1.193 250 P CA 0.210 63.175 63.100 -0.225 0.000 0.765 250 P CB 0.538 32.274 31.700 0.061 0.000 0.823 251 E N 2.993 123.083 120.200 -0.182 0.000 2.233 251 E HA -0.271 4.079 4.350 0.000 0.000 0.199 251 E C 0.996 177.589 176.600 -0.012 0.000 1.004 251 E CA 1.605 57.955 56.400 -0.084 0.000 0.819 251 E CB -0.465 29.233 29.700 -0.004 0.000 0.738 251 E HN 0.373 nan 8.360 nan 0.000 0.478 252 Q N 0.830 120.641 119.800 0.018 0.000 2.187 252 Q HA -0.006 4.334 4.340 0.000 0.000 0.199 252 Q C 1.938 177.955 176.000 0.029 0.000 0.957 252 Q CA 1.196 57.028 55.803 0.047 0.000 0.857 252 Q CB -0.103 28.675 28.738 0.066 0.000 0.929 252 Q HN 0.511 nan 8.270 nan 0.000 0.453 253 E N 0.838 121.035 120.200 -0.005 0.000 2.012 253 E HA -0.122 4.228 4.350 0.000 0.000 0.197 253 E C -0.181 176.416 176.600 -0.005 0.000 1.007 253 E CA 0.618 57.014 56.400 -0.007 0.000 0.816 253 E CB -0.099 29.582 29.700 -0.031 0.000 0.762 253 E HN 0.510 nan 8.360 nan 0.000 0.451 254 N N 1.101 119.790 118.700 -0.019 0.000 2.411 254 N HA -0.042 4.698 4.740 0.000 0.000 0.261 254 N C -0.090 175.441 175.510 0.034 0.000 1.248 254 N CA 0.604 53.654 53.050 -0.000 0.000 0.885 254 N CB 1.212 39.695 38.487 -0.007 0.000 1.062 254 N HN 0.091 nan 8.380 nan 0.000 0.471 255 T N -0.142 114.425 114.554 0.022 0.000 2.775 255 T HA 0.419 4.769 4.350 0.000 0.000 0.320 255 T C -1.656 173.012 174.700 -0.053 0.000 1.597 255 T CA -0.643 61.469 62.100 0.019 0.000 1.022 255 T CB 1.458 70.342 68.868 0.027 0.000 1.485 255 T HN 0.237 nan 8.240 nan 0.000 0.494 256 V N 1.584 121.409 119.914 -0.148 0.000 3.130 256 V HA 0.519 4.639 4.120 0.000 0.000 0.310 256 V C -1.146 174.727 176.094 -0.368 0.000 1.158 256 V CA -0.933 61.202 62.300 -0.274 0.000 1.029 256 V CB 2.375 34.002 31.823 -0.327 0.000 1.057 256 V HN 0.996 nan 8.190 nan 0.000 0.436 257 D N 2.413 122.634 120.400 -0.299 0.000 2.295 257 D HA 0.339 4.979 4.640 0.000 0.000 0.248 257 D C -1.026 175.090 176.300 -0.307 0.000 1.154 257 D CA 0.432 54.317 54.000 -0.192 0.000 0.857 257 D CB 1.091 41.855 40.800 -0.061 0.000 1.117 257 D HN 0.242 nan 8.370 nan 0.000 0.468 258 F N 1.655 121.571 119.950 -0.057 0.000 2.426 258 F HA 0.132 4.659 4.527 0.000 0.000 0.348 258 F C 0.695 176.475 175.800 -0.034 0.000 1.124 258 F CA -1.323 56.634 58.000 -0.071 0.000 1.008 258 F CB 1.696 40.591 39.000 -0.175 0.000 1.139 258 F HN 0.027 nan 8.300 nan 0.000 0.452 259 K N 4.845 125.349 120.400 0.174 0.000 2.378 259 K HA 0.277 4.597 4.320 0.000 0.000 0.288 259 K C -1.166 175.428 176.600 -0.010 0.000 1.057 259 K CA -0.332 55.947 56.287 -0.013 0.000 0.971 259 K CB 0.424 32.798 32.500 -0.209 0.000 0.975 259 K HN 0.514 nan 8.250 nan 0.000 0.475 260 L N 6.664 127.880 121.223 -0.011 0.000 2.281 260 L HA 0.498 4.838 4.340 0.000 0.000 0.285 260 L C -1.069 175.774 176.870 -0.045 0.000 1.074 260 L CA -0.082 54.779 54.840 0.035 0.000 0.817 260 L CB -0.077 42.024 42.059 0.069 0.000 1.168 260 L HN 0.744 nan 8.230 nan 0.000 0.434 261 I N 5.124 125.707 120.570 0.022 0.000 2.846 261 I HA 0.391 4.561 4.170 0.000 0.000 0.307 261 I C -0.891 175.316 176.117 0.151 0.000 1.053 261 I CA -0.883 60.360 61.300 -0.094 0.000 1.050 261 I CB 2.250 39.925 38.000 -0.543 0.000 1.239 261 I HN 0.499 nan 8.210 nan 0.000 0.439 262 L N 3.804 125.121 121.223 0.157 0.000 2.353 262 L HA 0.293 4.633 4.340 0.000 0.000 0.270 262 L C -1.116 176.004 176.870 0.416 0.000 1.003 262 L CA -0.807 54.213 54.840 0.299 0.000 0.862 262 L CB 1.053 43.289 42.059 0.295 0.000 1.221 262 L HN 0.517 nan 8.230 nan 0.000 0.430 263 D N 3.969 124.588 120.400 0.364 0.000 2.317 263 D HA 0.573 5.214 4.640 0.000 0.000 0.252 263 D C -0.384 176.020 176.300 0.174 0.000 1.174 263 D CA 0.011 54.164 54.000 0.255 0.000 0.866 263 D CB 1.776 42.681 40.800 0.175 0.000 1.127 263 D HN 0.215 nan 8.370 nan 0.000 0.467 264 I N 1.498 122.154 120.570 0.145 0.000 2.828 264 I HA 0.284 4.454 4.170 0.000 0.000 0.295 264 I C -2.262 173.858 176.117 0.005 0.000 1.459 264 I CA -1.318 60.021 61.300 0.065 0.000 1.015 264 I CB 1.996 40.053 38.000 0.095 0.000 1.345 264 I HN 0.376 nan 8.210 nan 0.000 0.449 285 D N 0.525 121.067 120.400 0.235 0.000 2.363 285 D HA 0.169 4.809 4.640 0.000 0.000 0.214 285 D C -0.324 176.119 176.300 0.239 0.000 1.093 285 D CA 0.442 54.564 54.000 0.203 0.000 0.837 285 D CB 0.270 41.149 40.800 0.132 0.000 0.948 285 D HN 0.006 nan 8.370 nan 0.000 0.507 286 V N 0.965 121.007 119.914 0.212 0.000 2.789 286 V HA 0.230 4.350 4.120 0.000 0.000 0.311 286 V C 0.145 176.268 176.094 0.049 0.000 1.073 286 V CA -1.683 60.739 62.300 0.203 0.000 0.921 286 V CB 1.926 33.811 31.823 0.103 0.000 1.009 286 V HN 0.140 nan 8.190 nan 0.000 0.426 287 K N 2.825 123.084 120.400 -0.235 0.000 2.572 287 K HA 0.021 4.341 4.320 0.000 0.000 0.273 287 K C -2.451 174.024 176.600 -0.207 0.000 0.990 287 K CA -0.039 55.905 56.287 -0.572 0.000 1.097 287 K CB -0.451 31.214 32.500 -1.393 0.000 0.819 287 K HN 0.554 nan 8.250 nan 0.000 0.482 288 P HA 0.288 nan 4.420 nan 0.000 0.342 288 P C -1.110 176.280 177.300 0.150 0.000 1.204 288 P CA -0.964 62.150 63.100 0.023 0.000 0.811 288 P CB 0.687 32.403 31.700 0.027 0.000 1.398 289 V N 0.298 120.274 119.914 0.105 0.000 2.530 289 V HA 0.314 4.435 4.120 0.000 0.000 0.282 289 V C -0.235 175.998 176.094 0.232 0.000 1.048 289 V CA -0.120 62.208 62.300 0.045 0.000 0.997 289 V CB -0.635 31.186 31.823 -0.004 0.000 0.987 289 V HN 0.376 nan 8.190 nan 0.000 0.477 290 F N 2.376 122.340 119.950 0.024 0.000 2.453 290 F HA 0.635 5.162 4.527 0.000 0.000 0.358 290 F C 0.513 176.331 175.800 0.031 0.000 1.129 290 F CA -1.311 56.719 58.000 0.050 0.000 1.200 290 F CB 0.022 39.055 39.000 0.055 0.000 1.431 290 F HN 0.390 nan 8.300 nan 0.000 0.503 291 S N 3.303 119.098 115.700 0.158 0.000 2.528 291 S HA 0.691 5.161 4.470 0.000 0.000 0.277 291 S C -0.360 174.283 174.600 0.072 0.000 1.297 291 S CA -0.786 57.439 58.200 0.041 0.000 1.052 291 S CB 0.900 64.128 63.200 0.046 0.000 0.917 291 S HN 0.635 nan 8.310 nan 0.000 0.492 292 L N 2.328 123.452 121.223 -0.165 0.000 2.276 292 L HA 0.560 4.900 4.340 0.000 0.000 0.286 292 L C -1.283 175.502 176.870 -0.141 0.000 1.024 292 L CA -1.030 53.709 54.840 -0.168 0.000 0.826 292 L CB -0.359 41.363 42.059 -0.561 0.000 1.211 292 L HN 0.576 nan 8.230 nan 0.000 0.422 293 Y N 2.230 122.496 120.300 -0.056 0.000 2.419 293 Y HA 0.610 5.160 4.550 0.000 0.000 0.328 293 Y C 0.396 176.479 175.900 0.305 0.000 1.162 293 Y CA -1.270 56.870 58.100 0.066 0.000 1.174 293 Y CB 2.060 40.516 38.460 -0.006 0.000 1.228 293 Y HN 0.414 nan 8.280 nan 0.000 0.473 294 V N 0.186 120.468 119.914 0.613 0.000 2.444 294 V HA 0.433 4.553 4.120 0.000 0.000 0.294 294 V C -0.758 175.608 176.094 0.453 0.000 1.022 294 V CA -1.251 61.358 62.300 0.515 0.000 0.850 294 V CB 1.085 33.050 31.823 0.237 0.000 0.992 294 V HN 0.905 nan 8.190 nan 0.000 0.426 295 W N 4.750 126.144 121.300 0.157 0.000 2.303 295 W HA 0.550 5.210 4.660 0.000 0.000 0.318 295 W C -0.887 175.609 176.519 -0.039 0.000 1.362 295 W CA -0.401 56.778 57.345 -0.277 0.000 1.234 295 W CB 0.753 30.029 29.460 -0.307 0.000 1.248 295 W HN 0.889 nan 8.180 nan 0.000 0.546 296 Q N 3.221 122.880 119.800 -0.235 0.000 2.377 296 Q HA 0.478 4.818 4.340 0.000 0.000 0.271 296 Q C 0.745 176.527 176.000 -0.362 0.000 1.077 296 Q CA 0.375 56.027 55.803 -0.251 0.000 0.820 296 Q CB 2.094 30.815 28.738 -0.029 0.000 1.347 296 Q HN 0.933 nan 8.270 nan 0.000 0.444 297 G N 1.956 110.453 108.800 -0.506 0.000 2.557 297 G HA2 -0.295 3.665 3.960 0.000 0.000 0.292 297 G HA3 -0.295 3.665 3.960 0.000 0.000 0.292 297 G C 0.199 174.896 174.900 -0.338 0.000 1.162 297 G CA -0.087 44.797 45.100 -0.361 0.000 0.964 297 G HN 1.203 nan 8.290 nan 0.000 0.541 298 G N -1.624 107.170 108.800 -0.011 0.000 4.677 298 G HA2 0.718 4.678 3.960 0.000 0.000 0.225 298 G HA3 0.718 4.678 3.960 0.000 0.000 0.225 298 G C 0.086 175.094 174.900 0.180 0.000 0.876 298 G CA 1.557 46.808 45.100 0.252 0.000 0.652 298 G HN 1.870 nan 8.290 nan 0.000 0.481 299 A N -0.113 122.819 122.820 0.187 0.000 2.419 299 A HA 0.264 4.584 4.320 0.000 0.000 0.233 299 A C 1.554 179.151 177.584 0.021 0.000 1.217 299 A CA 1.099 53.174 52.037 0.064 0.000 0.944 299 A CB 0.132 19.145 19.000 0.023 0.000 1.025 299 A HN 0.433 nan 8.150 nan 0.000 0.524 300 D N 0.637 121.059 120.400 0.038 0.000 2.097 300 D HA -0.148 4.492 4.640 0.000 0.000 0.195 300 D C 1.680 177.930 176.300 -0.085 0.000 0.989 300 D CA 2.072 56.038 54.000 -0.057 0.000 0.827 300 D CB 0.055 40.703 40.800 -0.252 0.000 0.966 300 D HN 0.166 nan 8.370 nan 0.000 0.456 301 V N 1.910 121.755 119.914 -0.116 0.000 2.261 301 V HA -0.234 3.886 4.120 0.000 0.000 0.246 301 V C 2.414 178.465 176.094 -0.072 0.000 1.047 301 V CA 1.753 63.999 62.300 -0.089 0.000 1.015 301 V CB -0.825 30.948 31.823 -0.084 0.000 0.642 301 V HN 0.282 nan 8.190 nan 0.000 0.446 302 N N 0.488 119.151 118.700 -0.061 0.000 2.247 302 N HA -0.171 4.569 4.740 0.000 0.000 0.189 302 N C 1.989 177.418 175.510 -0.136 0.000 1.009 302 N CA 1.838 54.847 53.050 -0.069 0.000 0.872 302 N CB -0.249 38.212 38.487 -0.042 0.000 0.980 302 N HN 0.496 nan 8.380 nan 0.000 0.436 303 S N 1.321 116.899 115.700 -0.203 0.000 2.348 303 S HA -0.043 4.427 4.470 0.000 0.000 0.221 303 S C 1.847 176.026 174.600 -0.702 0.000 1.033 303 S CA 0.759 58.661 58.200 -0.496 0.000 1.010 303 S CB -0.055 62.873 63.200 -0.453 0.000 0.891 303 S HN 0.337 nan 8.310 nan 0.000 0.442 304 R N 1.215 121.545 120.500 -0.285 0.000 2.139 304 R HA -0.024 4.316 4.340 0.000 0.000 0.243 304 R C 2.049 178.363 176.300 0.024 0.000 1.145 304 R CA 0.758 56.859 56.100 0.002 0.000 0.976 304 R CB -1.515 28.828 30.300 0.071 0.000 0.866 304 R HN 0.335 nan 8.270 nan 0.000 0.449 305 L N 1.879 123.082 121.223 -0.034 0.000 1.990 305 L HA -0.223 4.117 4.340 0.000 0.000 0.213 305 L C 2.254 179.140 176.870 0.027 0.000 1.072 305 L CA 2.061 56.903 54.840 0.003 0.000 0.755 305 L CB -0.570 41.475 42.059 -0.024 0.000 0.889 305 L HN 0.244 nan 8.230 nan 0.000 0.432 306 K N -2.211 118.169 120.400 -0.032 0.000 2.374 306 K HA 0.018 4.338 4.320 0.000 0.000 0.196 306 K C 1.612 178.246 176.600 0.058 0.000 1.023 306 K CA 0.289 56.579 56.287 0.005 0.000 1.103 306 K CB -0.279 32.207 32.500 -0.022 0.000 0.848 306 K HN 0.307 nan 8.250 nan 0.000 0.528 307 H N 0.785 119.861 119.070 0.011 0.000 2.387 307 H HA 0.026 4.582 4.556 0.000 0.000 0.299 307 H C 1.069 176.371 175.328 -0.044 0.000 1.090 307 H CA 0.775 56.794 56.048 -0.049 0.000 1.332 307 H CB -0.338 29.366 29.762 -0.097 0.000 1.386 307 H HN 0.225 nan 8.280 nan 0.000 0.516 308 F N 0.822 120.833 119.950 0.102 0.000 2.771 308 F HA -0.073 4.454 4.527 0.000 0.000 0.299 308 F C 0.472 176.293 175.800 0.035 0.000 1.177 308 F CA 0.262 58.291 58.000 0.048 0.000 1.450 308 F CB 0.294 39.311 39.000 0.028 0.000 1.114 308 F HN 0.035 nan 8.300 nan 0.000 0.587 309 D N 0.046 120.573 120.400 0.211 0.000 2.706 309 D HA -0.007 4.634 4.640 0.000 0.000 0.236 309 D C 0.504 176.866 176.300 0.103 0.000 1.231 309 D CA -0.048 54.035 54.000 0.139 0.000 0.828 309 D CB -0.097 40.760 40.800 0.094 0.000 1.015 309 D HN 0.184 nan 8.370 nan 0.000 0.484 310 Q N 1.135 120.991 119.800 0.093 0.000 2.214 310 Q HA 0.312 4.652 4.340 0.000 0.000 0.251 310 Q C -1.944 174.097 176.000 0.069 0.000 0.936 310 Q CA -1.197 54.638 55.803 0.053 0.000 0.894 310 Q CB 1.936 30.665 28.738 -0.016 0.000 1.252 310 Q HN -0.029 nan 8.270 nan 0.000 0.448 311 P HA 0.326 nan 4.420 nan 0.000 0.219 311 P C -0.563 176.855 177.300 0.197 0.000 1.129 311 P CA 0.253 63.422 63.100 0.116 0.000 0.910 311 P CB 0.723 32.496 31.700 0.122 0.000 0.853 312 F N -0.840 119.118 119.950 0.014 0.000 2.765 312 F HA 0.248 4.775 4.527 0.000 0.000 0.313 312 F C 0.226 176.058 175.800 0.054 0.000 1.136 312 F CA -0.832 57.178 58.000 0.017 0.000 0.952 312 F CB 0.326 39.355 39.000 0.048 0.000 1.268 312 F HN -0.364 nan 8.300 nan 0.000 0.441 313 D N 2.722 122.463 120.400 -1.097 0.000 2.271 313 D HA -0.189 4.451 4.640 0.000 0.000 0.207 313 D C 2.116 178.320 176.300 -0.161 0.000 0.983 313 D CA 1.771 55.352 54.000 -0.698 0.000 0.878 313 D CB 0.076 40.344 40.800 -0.887 0.000 0.920 313 D HN 0.685 nan 8.370 nan 0.000 0.479 314 R N 1.148 121.546 120.500 -0.170 0.000 2.261 314 R HA -0.311 4.029 4.340 0.000 0.000 0.252 314 R C 2.130 178.539 176.300 0.182 0.000 1.116 314 R CA 2.543 58.719 56.100 0.126 0.000 0.942 314 R CB -1.029 29.392 30.300 0.201 0.000 0.932 314 R HN 0.289 nan 8.270 nan 0.000 0.441 315 K N -0.061 120.424 120.400 0.140 0.000 2.128 315 K HA -0.003 4.317 4.320 0.000 0.000 0.202 315 K C 2.012 178.700 176.600 0.147 0.000 1.050 315 K CA 1.012 57.374 56.287 0.125 0.000 0.966 315 K CB -0.051 32.499 32.500 0.084 0.000 0.759 315 K HN 0.139 nan 8.250 nan 0.000 0.454 316 E N 1.008 121.265 120.200 0.096 0.000 2.219 316 E HA -0.166 4.184 4.350 0.000 0.000 0.198 316 E C 1.293 177.909 176.600 0.027 0.000 0.998 316 E CA 1.184 57.604 56.400 0.033 0.000 0.818 316 E CB -0.415 29.259 29.700 -0.042 0.000 0.741 316 E HN 0.379 nan 8.360 nan 0.000 0.477 317 F N 0.643 120.564 119.950 -0.048 0.000 2.225 317 F HA -0.228 4.299 4.527 0.000 0.000 0.302 317 F C 2.204 178.016 175.800 0.020 0.000 1.068 317 F CA 1.418 59.406 58.000 -0.020 0.000 1.327 317 F CB -0.518 38.471 39.000 -0.018 0.000 1.043 317 F HN 0.153 nan 8.300 nan 0.000 0.506 318 E N 1.450 121.765 120.200 0.191 0.000 2.013 318 E HA -0.242 4.108 4.350 0.000 0.000 0.202 318 E C 1.971 178.621 176.600 0.084 0.000 1.018 318 E CA 2.375 58.846 56.400 0.118 0.000 0.834 318 E CB -0.636 29.117 29.700 0.087 0.000 0.770 318 E HN 0.475 nan 8.360 nan 0.000 0.459 319 I N -0.647 119.956 120.570 0.054 0.000 2.133 319 I HA -0.108 4.063 4.170 0.000 0.000 0.238 319 I C 2.709 178.847 176.117 0.036 0.000 1.074 319 I CA 1.493 62.810 61.300 0.029 0.000 1.342 319 I CB -0.862 37.134 38.000 -0.006 0.000 1.053 319 I HN 0.247 nan 8.210 nan 0.000 0.404 320 L N 1.765 123.006 121.223 0.030 0.000 2.186 320 L HA -0.405 3.936 4.340 0.000 0.000 0.221 320 L C 2.929 179.861 176.870 0.103 0.000 1.087 320 L CA 2.785 57.657 54.840 0.054 0.000 0.794 320 L CB -0.626 41.429 42.059 -0.008 0.000 0.893 320 L HN 0.659 nan 8.230 nan 0.000 0.442 321 E N -0.655 119.617 120.200 0.119 0.000 2.164 321 E HA -0.368 3.982 4.350 0.000 0.000 0.206 321 E C 1.935 178.603 176.600 0.114 0.000 1.032 321 E CA 1.769 58.261 56.400 0.153 0.000 0.832 321 E CB -1.603 28.180 29.700 0.139 0.000 0.742 321 E HN 0.748 nan 8.360 nan 0.000 0.460 322 R N -0.298 120.243 120.500 0.068 0.000 2.226 322 R HA -0.051 4.289 4.340 0.000 0.000 0.246 322 R C 2.624 178.929 176.300 0.009 0.000 1.161 322 R CA 1.643 57.764 56.100 0.036 0.000 0.997 322 R CB -1.602 28.709 30.300 0.019 0.000 0.870 322 R HN 0.758 nan 8.270 nan 0.000 0.465 323 T N -2.329 112.214 114.554 -0.018 0.000 3.016 323 T HA 0.326 4.676 4.350 0.000 0.000 0.271 323 T C -0.894 173.583 174.700 -0.371 0.000 0.968 323 T CA -0.232 61.761 62.100 -0.179 0.000 0.891 323 T CB 0.283 69.016 68.868 -0.225 0.000 1.149 323 T HN 0.421 nan 8.240 nan 0.000 0.524 324 Y N 1.624 122.036 120.300 0.186 0.000 2.346 324 Y HA 0.598 5.149 4.550 0.000 0.000 0.332 324 Y C -0.130 176.031 175.900 0.435 0.000 0.985 324 Y CA -1.239 57.032 58.100 0.285 0.000 1.112 324 Y CB 1.431 39.971 38.460 0.135 0.000 1.170 324 Y HN -0.073 nan 8.280 nan 0.000 0.447 325 R N 3.631 124.489 120.500 0.597 0.000 2.575 325 R HA 0.507 4.848 4.340 0.000 0.000 0.293 325 R C -1.527 174.898 176.300 0.208 0.000 0.983 325 R CA -0.975 55.365 56.100 0.400 0.000 0.887 325 R CB 1.389 31.866 30.300 0.297 0.000 1.184 325 R HN 0.710 nan 8.270 nan 0.000 0.445 326 K N 3.032 123.296 120.400 -0.227 0.000 2.098 326 K HA 0.363 4.683 4.320 0.000 0.000 0.258 326 K C -0.266 176.321 176.600 -0.022 0.000 0.973 326 K CA -0.403 55.590 56.287 -0.490 0.000 0.898 326 K CB 0.760 32.546 32.500 -1.191 0.000 1.057 326 K HN 0.529 nan 8.250 nan 0.000 0.447 327 F N -0.849 119.045 119.950 -0.093 0.000 2.577 327 F HA 0.492 5.019 4.527 0.000 0.000 0.276 327 F C 0.618 176.381 175.800 -0.062 0.000 1.032 327 F CA -0.875 57.101 58.000 -0.041 0.000 1.297 327 F CB 0.283 39.314 39.000 0.051 0.000 1.061 327 F HN 0.509 nan 8.300 nan 0.000 0.680 328 A N 0.563 123.362 122.820 -0.034 0.000 2.330 328 A HA 0.725 5.045 4.320 0.000 0.000 0.329 328 A C -1.030 176.505 177.584 -0.082 0.000 1.135 328 A CA -0.476 51.581 52.037 0.032 0.000 0.817 328 A CB 0.997 20.210 19.000 0.355 0.000 1.269 328 A HN 0.109 nan 8.150 nan 0.000 0.469 329 E N 0.325 120.498 120.200 -0.045 0.000 2.216 329 E HA 0.491 4.841 4.350 0.000 0.000 0.279 329 E C 0.162 176.719 176.600 -0.071 0.000 0.997 329 E CA -0.516 55.794 56.400 -0.150 0.000 0.817 329 E CB 1.517 31.092 29.700 -0.208 0.000 1.096 329 E HN 0.550 nan 8.360 nan 0.000 0.393 330 L N 1.517 122.635 121.223 -0.174 0.000 2.563 330 L HA 0.369 4.709 4.340 0.000 0.000 0.150 330 L C -0.455 176.432 176.870 0.029 0.000 1.484 330 L CA 0.582 55.453 54.840 0.051 0.000 3.029 330 L CB 0.192 42.435 42.059 0.306 0.000 2.995 330 L HN 0.698 nan 8.230 nan 0.000 0.944 331 S N -1.352 114.464 115.700 0.192 0.000 2.243 331 S HA 0.313 4.783 4.470 0.000 0.000 0.296 331 S C -1.313 173.461 174.600 0.291 0.000 0.803 331 S CA -0.947 57.351 58.200 0.164 0.000 0.898 331 S CB -0.440 62.826 63.200 0.110 0.000 1.230 331 S HN 0.238 nan 8.310 nan 0.000 0.420 332 V N 3.799 123.932 119.914 0.365 0.000 2.304 332 V HA 0.644 4.764 4.120 0.000 0.000 0.278 332 V C 0.962 177.171 176.094 0.191 0.000 1.018 332 V CA -0.025 62.460 62.300 0.309 0.000 0.814 332 V CB 1.121 33.152 31.823 0.346 0.000 1.021 332 V HN 1.092 nan 8.190 nan 0.000 0.440 333 S N 2.558 118.354 115.700 0.159 0.000 2.606 333 S HA 0.109 4.579 4.470 0.000 0.000 0.257 333 S C 0.784 175.475 174.600 0.151 0.000 1.327 333 S CA -0.118 58.154 58.200 0.120 0.000 0.984 333 S CB 0.757 64.015 63.200 0.096 0.000 0.941 333 S HN 0.626 nan 8.310 nan 0.000 0.576 334 D N -0.212 120.260 120.400 0.120 0.000 2.347 334 D HA 0.060 4.700 4.640 0.000 0.000 0.215 334 D C 1.361 177.751 176.300 0.150 0.000 0.976 334 D CA 0.724 54.810 54.000 0.144 0.000 0.884 334 D CB -0.008 40.850 40.800 0.098 0.000 0.915 334 D HN 0.755 nan 8.370 nan 0.000 0.526 335 E N -0.090 120.182 120.200 0.119 0.000 2.481 335 E HA 0.033 4.383 4.350 0.000 0.000 0.198 335 E C 0.790 177.451 176.600 0.103 0.000 1.027 335 E CA 0.054 56.511 56.400 0.095 0.000 0.900 335 E CB 0.477 30.217 29.700 0.067 0.000 0.993 335 E HN 0.256 nan 8.360 nan 0.000 0.482 336 E N -0.535 119.752 120.200 0.145 0.000 2.460 336 E HA -0.013 4.337 4.350 0.000 0.000 0.200 336 E C 1.273 178.021 176.600 0.248 0.000 1.011 336 E CA -0.193 56.303 56.400 0.159 0.000 0.912 336 E CB 0.218 30.011 29.700 0.155 0.000 0.953 336 E HN 0.353 nan 8.360 nan 0.000 0.494 337 W N 1.562 122.881 121.300 0.031 0.000 2.480 337 W HA -0.101 4.559 4.660 0.000 0.000 0.299 337 W C 1.724 178.249 176.519 0.011 0.000 1.187 337 W CA 0.434 57.791 57.345 0.019 0.000 1.347 337 W CB 0.302 29.781 29.460 0.032 0.000 1.121 337 W HN -0.017 nan 8.180 nan 0.000 0.533 338 Q N 0.791 120.605 119.800 0.024 0.000 2.133 338 Q HA -0.261 4.079 4.340 0.000 0.000 0.208 338 Q C 1.637 177.571 176.000 -0.111 0.000 0.991 338 Q CA 2.092 57.842 55.803 -0.088 0.000 0.867 338 Q CB -0.968 27.772 28.738 0.004 0.000 0.911 338 Q HN 0.600 nan 8.270 nan 0.000 0.417 339 N N 0.292 118.966 118.700 -0.043 0.000 2.120 339 N HA -0.134 4.606 4.740 0.000 0.000 0.188 339 N C 1.768 177.238 175.510 -0.065 0.000 1.024 339 N CA 0.539 53.569 53.050 -0.033 0.000 0.852 339 N CB -0.079 38.415 38.487 0.012 0.000 1.003 339 N HN 0.096 nan 8.380 nan 0.000 0.424 340 L N 1.153 122.316 121.223 -0.099 0.000 2.554 340 L HA 0.025 4.365 4.340 0.000 0.000 0.226 340 L C 1.809 178.505 176.870 -0.291 0.000 1.137 340 L CA 0.616 55.371 54.840 -0.142 0.000 0.863 340 L CB 0.081 42.095 42.059 -0.075 0.000 0.985 340 L HN 0.048 nan 8.230 nan 0.000 0.451 341 K N 0.345 120.518 120.400 -0.380 0.000 1.967 341 K HA -0.168 4.152 4.320 0.000 0.000 0.212 341 K C 1.916 178.373 176.600 -0.238 0.000 1.044 341 K CA 1.684 57.722 56.287 -0.415 0.000 0.942 341 K CB -0.328 31.898 32.500 -0.456 0.000 0.726 341 K HN 0.473 nan 8.250 nan 0.000 0.440 342 N N 1.998 120.598 118.700 -0.166 0.000 2.104 342 N HA -0.167 4.574 4.740 0.000 0.000 0.190 342 N C 0.787 176.241 175.510 -0.093 0.000 1.024 342 N CA 1.207 54.191 53.050 -0.110 0.000 0.853 342 N CB -0.996 37.444 38.487 -0.079 0.000 1.008 342 N HN 0.148 nan 8.380 nan 0.000 0.424 343 L N -0.978 120.193 121.223 -0.088 0.000 2.322 343 L HA 0.695 5.035 4.340 0.000 0.000 0.279 343 L C 0.115 176.930 176.870 -0.092 0.000 1.036 343 L CA -0.818 53.980 54.840 -0.071 0.000 0.807 343 L CB 1.405 43.438 42.059 -0.044 0.000 1.226 343 L HN 0.198 nan 8.230 nan 0.000 0.433 344 E N 2.125 122.272 120.200 -0.090 0.000 2.435 344 E HA 0.559 4.909 4.350 0.000 0.000 0.277 344 E C -1.910 174.628 176.600 -0.102 0.000 1.106 344 E CA -0.749 55.584 56.400 -0.113 0.000 0.868 344 E CB 1.530 31.151 29.700 -0.130 0.000 1.454 344 E HN 0.866 nan 8.360 nan 0.000 0.452 345 Q N -1.101 118.628 119.800 -0.119 0.000 2.848 345 Q HA 0.520 4.860 4.340 0.000 0.000 0.288 345 Q C -2.804 173.122 176.000 -0.124 0.000 0.907 345 Q CA -1.611 54.126 55.803 -0.110 0.000 0.792 345 Q CB 0.974 29.647 28.738 -0.108 0.000 1.534 345 Q HN 0.402 nan 8.270 nan 0.000 0.419 346 P HA 0.099 nan 4.420 nan 0.000 0.268 346 P C -0.499 176.721 177.300 -0.134 0.000 1.204 346 P CA -0.025 63.009 63.100 -0.109 0.000 0.768 346 P CB 1.030 32.661 31.700 -0.115 0.000 0.842 347 L N 1.400 122.558 121.223 -0.108 0.000 2.653 347 L HA 0.171 4.511 4.340 0.000 0.000 0.230 347 L C 1.442 178.246 176.870 -0.110 0.000 1.055 347 L CA 0.112 54.878 54.840 -0.124 0.000 0.880 347 L CB -0.143 41.848 42.059 -0.112 0.000 1.195 347 L HN 0.392 nan 8.230 nan 0.000 0.492 348 N N 1.398 120.058 118.700 -0.068 0.000 2.950 348 N HA 0.015 4.755 4.740 0.000 0.000 0.313 348 N C 0.554 175.916 175.510 -0.246 0.000 1.213 348 N CA 1.097 54.090 53.050 -0.094 0.000 1.184 348 N CB 0.003 38.492 38.487 0.004 0.000 1.454 348 N HN 0.451 nan 8.380 nan 0.000 0.532 349 G N 1.399 110.054 108.800 -0.242 0.000 2.276 349 G HA2 -0.182 3.778 3.960 0.000 0.000 0.177 349 G HA3 -0.182 3.778 3.960 0.000 0.000 0.177 349 G C 0.184 174.956 174.900 -0.213 0.000 1.017 349 G CA -0.088 44.842 45.100 -0.283 0.000 0.750 349 G HN 0.677 nan 8.290 nan 0.000 0.506 350 R N 0.237 120.627 120.500 -0.184 0.000 2.517 350 R HA 0.827 5.167 4.340 0.000 0.000 0.250 350 R C 0.062 176.299 176.300 -0.106 0.000 1.213 350 R CA -0.425 55.575 56.100 -0.167 0.000 1.146 350 R CB 0.500 30.655 30.300 -0.243 0.000 1.279 350 R HN 0.172 nan 8.270 nan 0.000 0.597 351 I N 1.068 121.603 120.570 -0.058 0.000 2.545 351 I HA 0.440 4.610 4.170 0.000 0.000 0.292 351 I C -0.866 175.350 176.117 0.166 0.000 1.040 351 I CA -1.039 60.284 61.300 0.038 0.000 1.068 351 I CB 1.610 39.624 38.000 0.023 0.000 1.251 351 I HN 0.430 nan 8.210 nan 0.000 0.424 352 V N 3.769 123.808 119.914 0.209 0.000 2.876 352 V HA 0.513 4.633 4.120 0.000 0.000 0.312 352 V C -0.389 175.782 176.094 0.128 0.000 1.085 352 V CA -0.658 61.818 62.300 0.294 0.000 0.945 352 V CB 2.817 34.846 31.823 0.342 0.000 1.017 352 V HN 0.782 nan 8.190 nan 0.000 0.428 353 E N 2.163 122.389 120.200 0.044 0.000 2.279 353 E HA 0.598 4.948 4.350 0.000 0.000 0.252 353 E C -1.394 175.184 176.600 -0.036 0.000 0.894 353 E CA -0.351 56.039 56.400 -0.018 0.000 0.785 353 E CB 1.525 31.211 29.700 -0.023 0.000 1.237 353 E HN 1.010 nan 8.360 nan 0.000 0.418 354 C N 2.089 121.364 119.300 -0.042 0.000 2.516 354 C HA 0.855 5.315 4.460 0.000 0.000 0.338 354 C C 0.370 175.413 174.990 0.088 0.000 1.132 354 C CA -1.116 57.897 59.018 -0.007 0.000 1.310 354 C CB 0.218 27.933 27.740 -0.041 0.000 1.898 354 C HN 0.760 nan 8.230 nan 0.000 0.452 355 A N 3.357 126.268 122.820 0.151 0.000 2.450 355 A HA 0.465 4.785 4.320 0.000 0.000 0.255 355 A C 0.477 178.279 177.584 0.364 0.000 1.096 355 A CA -0.098 52.080 52.037 0.236 0.000 0.778 355 A CB 0.326 19.410 19.000 0.140 0.000 1.031 355 A HN 0.976 nan 8.150 nan 0.000 0.494 356 K N 4.338 125.015 120.400 0.462 0.000 2.228 356 K HA -0.018 4.302 4.320 0.000 0.000 0.284 356 K C 0.013 176.690 176.600 0.129 0.000 1.088 356 K CA -0.078 56.388 56.287 0.298 0.000 0.941 356 K CB -0.260 32.255 32.500 0.024 0.000 1.158 356 K HN 0.862 nan 8.250 nan 0.000 0.438 357 N N 3.462 122.238 118.700 0.126 0.000 2.315 357 N HA -0.142 4.598 4.740 0.000 0.000 0.270 357 N C 0.660 176.189 175.510 0.031 0.000 1.329 357 N CA 0.001 53.096 53.050 0.076 0.000 0.860 357 N CB 0.674 39.207 38.487 0.076 0.000 1.095 357 N HN 0.573 nan 8.380 nan 0.000 0.487 358 Q N 2.832 122.650 119.800 0.030 0.000 2.369 358 Q HA -0.148 4.192 4.340 0.000 0.000 0.206 358 Q C 1.528 177.532 176.000 0.006 0.000 0.963 358 Q CA 1.290 57.098 55.803 0.008 0.000 0.894 358 Q CB 0.079 28.830 28.738 0.021 0.000 0.965 358 Q HN 0.792 nan 8.270 nan 0.000 0.475 359 E N -1.490 118.721 120.200 0.019 0.000 2.208 359 E HA -0.109 4.241 4.350 0.000 0.000 0.193 359 E C 1.022 177.624 176.600 0.002 0.000 0.988 359 E CA 1.582 57.992 56.400 0.015 0.000 0.828 359 E CB 0.220 29.936 29.700 0.026 0.000 0.763 359 E HN 0.507 nan 8.360 nan 0.000 0.478 360 T N -5.019 109.533 114.554 -0.003 0.000 2.964 360 T HA 0.372 4.722 4.350 0.000 0.000 0.249 360 T C 1.572 176.243 174.700 -0.047 0.000 1.000 360 T CA 0.400 62.490 62.100 -0.016 0.000 0.992 360 T CB 0.874 69.742 68.868 0.000 0.000 1.087 360 T HN 0.271 nan 8.240 nan 0.000 0.489 361 G N 1.719 110.480 108.800 -0.066 0.000 2.268 361 G HA2 -0.067 3.893 3.960 0.000 0.000 0.240 361 G HA3 -0.067 3.893 3.960 0.000 0.000 0.240 361 G C 0.476 175.247 174.900 -0.215 0.000 1.010 361 G CA 0.026 45.049 45.100 -0.129 0.000 0.618 361 G HN 1.139 nan 8.290 nan 0.000 0.516 362 A N -0.346 122.388 122.820 -0.144 0.000 2.257 362 A HA 0.743 5.063 4.320 0.000 0.000 0.290 362 A C -0.110 177.471 177.584 -0.006 0.000 1.201 362 A CA 0.451 52.398 52.037 -0.150 0.000 0.863 362 A CB 0.269 19.257 19.000 -0.021 0.000 1.256 362 A HN 1.477 nan 8.150 nan 0.000 0.506 363 W N -0.281 121.029 121.300 0.017 0.000 2.521 363 W HA 0.671 5.331 4.660 0.000 0.000 0.310 363 W C -1.249 175.303 176.519 0.056 0.000 1.000 363 W CA -1.917 55.454 57.345 0.043 0.000 1.353 363 W CB -1.217 28.285 29.460 0.069 0.000 1.276 363 W HN 0.575 nan 8.180 nan 0.000 0.417 364 E N 3.517 123.869 120.200 0.253 0.000 2.384 364 E HA 0.289 4.639 4.350 0.000 0.000 0.266 364 E C 0.489 177.155 176.600 0.109 0.000 1.012 364 E CA -0.134 56.361 56.400 0.158 0.000 0.901 364 E CB 0.562 30.330 29.700 0.113 0.000 0.967 364 E HN 0.548 nan 8.360 nan 0.000 0.435 365 M N 2.420 122.053 119.600 0.055 0.000 2.288 365 M HA 0.354 4.834 4.480 0.000 0.000 0.334 365 M C -0.075 176.176 176.300 -0.082 0.000 1.150 365 M CA 0.068 55.351 55.300 -0.029 0.000 1.118 365 M CB 0.774 33.333 32.600 -0.069 0.000 1.501 365 M HN 0.541 nan 8.290 nan 0.000 0.462 366 L N -0.858 120.293 121.223 -0.121 0.000 3.386 366 L HA 0.581 4.921 4.340 0.000 0.000 0.307 366 L C -0.381 176.389 176.870 -0.166 0.000 1.235 366 L CA -0.697 54.075 54.840 -0.114 0.000 1.056 366 L CB -0.280 41.753 42.059 -0.043 0.000 1.453 366 L HN 1.050 nan 8.230 nan 0.000 0.615 367 R N -0.701 119.632 120.500 -0.279 0.000 3.321 367 R HA 0.367 4.708 4.340 0.000 0.000 0.271 367 R C -2.036 174.035 176.300 -0.381 0.000 0.994 367 R CA -0.745 55.166 56.100 -0.316 0.000 0.920 367 R CB -0.006 30.220 30.300 -0.124 0.000 1.271 367 R HN -0.067 nan 8.270 nan 0.000 0.531 368 F N 0.926 120.875 119.950 -0.002 0.000 2.364 368 F HA 0.624 5.151 4.527 0.000 0.000 0.316 368 F C 0.787 176.580 175.800 -0.011 0.000 1.133 368 F CA -1.055 56.941 58.000 -0.008 0.000 1.051 368 F CB 0.882 39.873 39.000 -0.014 0.000 1.342 368 F HN 0.151 nan 8.300 nan 0.000 0.507 369 R N 0.992 121.614 120.500 0.203 0.000 2.487 369 R HA 0.170 4.510 4.340 0.000 0.000 0.288 369 R C -0.633 175.707 176.300 0.065 0.000 1.394 369 R CA -0.412 55.747 56.100 0.098 0.000 1.155 369 R CB 0.787 31.118 30.300 0.051 0.000 1.156 369 R HN 0.637 nan 8.270 nan 0.000 0.553 370 D N 0.821 121.255 120.400 0.057 0.000 2.117 370 D HA -0.231 4.409 4.640 0.000 0.000 0.197 370 D C 0.919 177.220 176.300 0.001 0.000 0.987 370 D CA 1.434 55.441 54.000 0.012 0.000 0.829 370 D CB -0.093 40.714 40.800 0.011 0.000 0.961 370 D HN 0.592 nan 8.370 nan 0.000 0.460 371 D N -0.599 119.807 120.400 0.011 0.000 2.371 371 D HA -0.045 4.595 4.640 0.000 0.000 0.234 371 D C -0.106 176.192 176.300 -0.003 0.000 1.049 371 D CA 0.300 54.303 54.000 0.004 0.000 0.907 371 D CB -0.103 40.703 40.800 0.011 0.000 0.891 371 D HN 0.068 nan 8.370 nan 0.000 0.531 372 K N -0.059 120.337 120.400 -0.007 0.000 2.471 372 K HA 0.219 4.539 4.320 0.000 0.000 0.252 372 K C -0.050 176.524 176.600 -0.044 0.000 0.938 372 K CA -0.917 55.358 56.287 -0.019 0.000 0.796 372 K CB 2.392 34.889 32.500 -0.005 0.000 1.161 372 K HN -0.074 nan 8.250 nan 0.000 0.425 373 L N 3.490 124.668 121.223 -0.075 0.000 1.924 373 L HA -0.206 4.134 4.340 0.000 0.000 0.222 373 L C 0.619 177.409 176.870 -0.133 0.000 1.081 373 L CA 2.260 57.028 54.840 -0.120 0.000 0.780 373 L CB -0.546 41.406 42.059 -0.177 0.000 0.891 373 L HN 0.854 nan 8.230 nan 0.000 0.434 374 N N -1.449 117.131 118.700 -0.200 0.000 2.868 374 N HA 0.379 5.119 4.740 0.000 0.000 0.301 374 N C 0.800 176.317 175.510 0.011 0.000 1.364 374 N CA 0.153 53.121 53.050 -0.137 0.000 0.767 374 N CB -0.789 37.473 38.487 -0.376 0.000 1.120 374 N HN 0.230 nan 8.380 nan 0.000 0.470 375 G N -2.081 106.819 108.800 0.166 0.000 2.865 375 G HA2 0.343 4.303 3.960 0.000 0.000 0.204 375 G HA3 0.343 4.303 3.960 0.000 0.000 0.204 375 G C -0.546 174.459 174.900 0.176 0.000 1.140 375 G CA -0.017 45.185 45.100 0.169 0.000 0.842 375 G HN 0.631 nan 8.290 nan 0.000 0.631 376 N N -2.000 116.950 118.700 0.416 0.000 6.234 376 N HA -0.041 4.699 4.740 0.000 0.000 0.139 376 N C -1.352 174.286 175.510 0.215 0.000 0.983 376 N CA -0.647 52.598 53.050 0.324 0.000 1.045 376 N CB 0.352 38.891 38.487 0.088 0.000 1.500 376 N HN 0.356 nan 8.380 nan 0.000 0.844 377 H N 1.604 120.622 119.070 -0.087 0.000 2.964 377 H HA 0.006 4.562 4.556 0.000 0.000 0.328 377 H C 0.667 175.920 175.328 -0.126 0.000 1.030 377 H CA 1.103 56.950 56.048 -0.336 0.000 1.445 377 H CB 0.844 30.373 29.762 -0.388 0.000 1.449 377 H HN 0.614 nan 8.280 nan 0.000 0.581 378 T N 3.029 117.468 114.554 -0.191 0.000 2.594 378 T HA -0.330 4.020 4.350 0.000 0.000 0.266 378 T C 2.336 176.899 174.700 -0.229 0.000 1.070 378 T CA 2.420 64.451 62.100 -0.116 0.000 1.166 378 T CB -0.564 68.284 68.868 -0.032 0.000 0.862 378 T HN 0.817 nan 8.240 nan 0.000 0.436 379 S N 1.597 116.962 115.700 -0.557 0.000 2.359 379 S HA -0.141 4.330 4.470 0.000 0.000 0.222 379 S C 2.062 176.534 174.600 -0.214 0.000 1.038 379 S CA 1.711 59.683 58.200 -0.380 0.000 1.051 379 S CB -1.144 61.773 63.200 -0.471 0.000 0.944 379 S HN 0.367 nan 8.310 nan 0.000 0.433 380 V N 1.454 121.239 119.914 -0.215 0.000 3.383 380 V HA 0.029 4.149 4.120 0.000 0.000 0.272 380 V C 1.994 178.069 176.094 -0.031 0.000 1.181 380 V CA 0.916 63.180 62.300 -0.060 0.000 1.171 380 V CB -0.849 30.986 31.823 0.020 0.000 0.800 380 V HN 0.461 nan 8.190 nan 0.000 0.515 381 V N -1.028 118.866 119.914 -0.033 0.000 2.806 381 V HA -0.090 4.030 4.120 0.000 0.000 0.239 381 V C 2.214 178.344 176.094 0.061 0.000 1.113 381 V CA 1.260 63.569 62.300 0.015 0.000 1.137 381 V CB 0.072 31.924 31.823 0.048 0.000 0.865 381 V HN 0.463 nan 8.190 nan 0.000 0.482 382 Q N 0.694 120.524 119.800 0.051 0.000 2.047 382 Q HA -0.303 4.037 4.340 0.000 0.000 0.211 382 Q C 2.182 178.198 176.000 0.027 0.000 1.005 382 Q CA 2.301 58.129 55.803 0.041 0.000 0.866 382 Q CB -0.150 28.579 28.738 -0.015 0.000 0.938 382 Q HN 0.390 nan 8.270 nan 0.000 0.414 383 K N -0.571 119.830 120.400 0.002 0.000 2.293 383 K HA -0.170 4.150 4.320 0.000 0.000 0.204 383 K C 1.871 178.479 176.600 0.013 0.000 1.045 383 K CA 1.502 57.789 56.287 0.000 0.000 0.933 383 K CB -0.136 32.358 32.500 -0.009 0.000 0.736 383 K HN 0.249 nan 8.250 nan 0.000 0.463 384 V N 1.154 121.088 119.914 0.032 0.000 2.825 384 V HA -0.138 3.982 4.120 0.000 0.000 0.246 384 V C 2.188 178.330 176.094 0.079 0.000 1.068 384 V CA 0.731 63.058 62.300 0.044 0.000 1.088 384 V CB -0.520 31.326 31.823 0.039 0.000 0.733 384 V HN 0.205 nan 8.190 nan 0.000 0.468 385 L N 0.905 122.197 121.223 0.115 0.000 2.081 385 L HA -0.196 4.144 4.340 0.000 0.000 0.212 385 L C 2.228 179.131 176.870 0.055 0.000 1.080 385 L CA 2.595 57.514 54.840 0.131 0.000 0.754 385 L CB -0.961 41.185 42.059 0.145 0.000 0.893 385 L HN 0.361 nan 8.230 nan 0.000 0.433 386 E N 0.319 120.536 120.200 0.027 0.000 2.033 386 E HA -0.258 4.092 4.350 0.000 0.000 0.199 386 E C 2.380 178.973 176.600 -0.012 0.000 1.011 386 E CA 2.015 58.414 56.400 -0.002 0.000 0.815 386 E CB -0.710 28.986 29.700 -0.007 0.000 0.755 386 E HN 0.585 nan 8.360 nan 0.000 0.451 387 S N -0.945 114.750 115.700 -0.008 0.000 2.368 387 S HA -0.092 4.378 4.470 0.000 0.000 0.224 387 S C 1.884 176.463 174.600 -0.036 0.000 1.029 387 S CA 1.254 59.436 58.200 -0.030 0.000 0.988 387 S CB -0.468 62.711 63.200 -0.035 0.000 0.838 387 S HN 0.394 nan 8.310 nan 0.000 0.462 388 I N 2.062 122.631 120.570 -0.002 0.000 2.423 388 I HA -0.206 3.964 4.170 0.000 0.000 0.254 388 I C 1.730 177.834 176.117 -0.022 0.000 1.151 388 I CA 1.424 62.727 61.300 0.004 0.000 1.421 388 I CB -0.737 37.303 38.000 0.067 0.000 1.079 388 I HN 0.382 nan 8.210 nan 0.000 0.431 389 N N 0.833 119.514 118.700 -0.031 0.000 2.251 389 N HA -0.115 4.626 4.740 0.000 0.000 0.181 389 N C 1.254 176.731 175.510 -0.055 0.000 1.019 389 N CA 0.877 53.899 53.050 -0.047 0.000 0.862 389 N CB -0.233 38.222 38.487 -0.052 0.000 0.992 389 N HN 0.196 nan 8.380 nan 0.000 0.429 390 D N 1.019 121.382 120.400 -0.063 0.000 2.149 390 D HA -0.102 4.538 4.640 0.000 0.000 0.198 390 D C 0.447 176.684 176.300 -0.105 0.000 0.990 390 D CA 0.960 54.909 54.000 -0.084 0.000 0.839 390 D CB -0.460 40.289 40.800 -0.085 0.000 0.948 390 D HN 0.323 nan 8.370 nan 0.000 0.460 391 S N 0.052 115.689 115.700 -0.106 0.000 2.531 391 S HA 0.347 4.817 4.470 0.000 0.000 0.279 391 S C 0.262 174.852 174.600 -0.018 0.000 1.305 391 S CA -0.733 57.407 58.200 -0.100 0.000 1.058 391 S CB 1.329 64.445 63.200 -0.140 0.000 0.899 391 S HN 0.288 nan 8.310 nan 0.000 0.493 392 V N 0.222 120.166 119.914 0.050 0.000 5.419 392 V HA -0.137 3.983 4.120 0.000 0.000 0.376 392 V C 0.567 176.836 176.094 0.291 0.000 0.525 392 V CA 0.256 62.629 62.300 0.122 0.000 1.427 392 V CB -3.012 28.820 31.823 0.015 0.000 1.698 392 V HN 1.343 nan 8.190 nan 0.000 0.535 393 S N 2.412 118.259 115.700 0.244 0.000 2.587 393 S HA 0.477 4.947 4.470 0.000 0.000 0.260 393 S C 1.054 175.842 174.600 0.314 0.000 1.353 393 S CA 0.498 58.875 58.200 0.294 0.000 0.995 393 S CB 1.387 64.688 63.200 0.169 0.000 0.912 393 S HN 0.919 nan 8.310 nan 0.000 0.568 394 L N 1.923 123.287 121.223 0.234 0.000 1.955 394 L HA -0.062 4.278 4.340 0.000 0.000 0.213 394 L C 2.761 179.637 176.870 0.010 0.000 1.072 394 L CA 2.096 56.933 54.840 -0.005 0.000 0.755 394 L CB -1.359 40.655 42.059 -0.076 0.000 0.888 394 L HN 0.832 nan 8.230 nan 0.000 0.432 395 E N -0.333 119.890 120.200 0.039 0.000 2.114 395 E HA -0.276 4.074 4.350 0.000 0.000 0.199 395 E C 1.681 178.312 176.600 0.053 0.000 1.008 395 E CA 1.573 57.997 56.400 0.039 0.000 0.810 395 E CB -0.419 29.306 29.700 0.043 0.000 0.739 395 E HN 0.537 nan 8.360 nan 0.000 0.456 396 D N -0.180 120.269 120.400 0.081 0.000 2.420 396 D HA -0.089 4.551 4.640 0.000 0.000 0.233 396 D C 1.529 177.856 176.300 0.045 0.000 1.017 396 D CA 0.498 54.547 54.000 0.080 0.000 0.951 396 D CB 0.061 40.932 40.800 0.119 0.000 0.877 396 D HN 0.250 nan 8.370 nan 0.000 0.528 397 L N -1.047 120.211 121.223 0.059 0.000 2.641 397 L HA 0.142 4.482 4.340 0.000 0.000 0.207 397 L C 2.027 178.931 176.870 0.057 0.000 1.049 397 L CA -0.158 54.722 54.840 0.067 0.000 0.866 397 L CB -0.107 42.020 42.059 0.113 0.000 1.264 397 L HN -0.198 nan 8.230 nan 0.000 0.483 398 E N 1.552 121.773 120.200 0.035 0.000 2.147 398 E HA -0.293 4.058 4.350 0.000 0.000 0.199 398 E C 1.806 178.432 176.600 0.043 0.000 1.005 398 E CA 1.934 58.352 56.400 0.031 0.000 0.810 398 E CB -0.123 29.583 29.700 0.010 0.000 0.736 398 E HN 0.572 nan 8.360 nan 0.000 0.460 399 E N 0.674 120.898 120.200 0.040 0.000 2.219 399 E HA -0.213 4.137 4.350 0.000 0.000 0.198 399 E C 1.701 178.328 176.600 0.045 0.000 0.998 399 E CA 1.223 57.647 56.400 0.040 0.000 0.818 399 E CB -0.320 29.404 29.700 0.039 0.000 0.741 399 E HN 0.380 nan 8.360 nan 0.000 0.477 400 I N 1.017 121.618 120.570 0.053 0.000 3.883 400 I HA -0.050 4.120 4.170 0.000 0.000 0.326 400 I C 1.823 178.000 176.117 0.100 0.000 1.283 400 I CA -0.195 61.143 61.300 0.064 0.000 1.161 400 I CB 0.462 38.490 38.000 0.046 0.000 1.012 400 I HN -0.057 nan 8.210 nan 0.000 0.421 401 V N 1.761 121.737 119.914 0.105 0.000 2.250 401 V HA -0.337 3.783 4.120 0.000 0.000 0.253 401 V C 2.490 178.668 176.094 0.142 0.000 1.065 401 V CA 2.547 64.930 62.300 0.139 0.000 1.039 401 V CB -1.226 30.666 31.823 0.114 0.000 0.647 401 V HN 0.642 nan 8.190 nan 0.000 0.446 402 G N -0.892 107.961 108.800 0.089 0.000 2.744 402 G HA2 -0.114 3.847 3.960 0.000 0.000 0.211 402 G HA3 -0.114 3.847 3.960 0.000 0.000 0.211 402 G C 0.748 175.687 174.900 0.064 0.000 1.143 402 G CA 0.741 45.876 45.100 0.058 0.000 0.788 402 G HN 0.629 nan 8.290 nan 0.000 0.534 403 D N -0.222 120.230 120.400 0.086 0.000 2.369 403 D HA 0.133 4.773 4.640 0.000 0.000 0.211 403 D C 1.715 178.081 176.300 0.110 0.000 1.077 403 D CA 0.050 54.099 54.000 0.080 0.000 0.842 403 D CB 0.439 41.277 40.800 0.063 0.000 0.947 403 D HN 0.458 nan 8.370 nan 0.000 0.509 404 I N -0.862 119.809 120.570 0.168 0.000 4.139 404 I HA 0.141 4.311 4.170 0.000 0.000 0.320 404 I C 1.989 178.311 176.117 0.341 0.000 1.290 404 I CA 0.089 61.529 61.300 0.233 0.000 1.253 404 I CB 0.107 38.286 38.000 0.297 0.000 1.122 404 I HN -0.220 nan 8.210 nan 0.000 0.421 405 K N 1.881 122.436 120.400 0.258 0.000 2.044 405 K HA -0.078 4.242 4.320 0.000 0.000 0.204 405 K C 2.417 179.059 176.600 0.069 0.000 1.049 405 K CA 1.082 57.433 56.287 0.107 0.000 0.945 405 K CB 0.051 32.476 32.500 -0.124 0.000 0.724 405 K HN 0.146 nan 8.250 nan 0.000 0.440 406 R N 0.072 120.606 120.500 0.056 0.000 2.073 406 R HA -0.142 4.198 4.340 0.000 0.000 0.234 406 R C 2.185 178.530 176.300 0.075 0.000 1.134 406 R CA 1.910 58.034 56.100 0.041 0.000 0.952 406 R CB -0.783 29.535 30.300 0.031 0.000 0.850 406 R HN 0.364 nan 8.270 nan 0.000 0.433 407 C N 0.222 119.584 119.300 0.102 0.000 2.500 407 C HA 0.026 4.486 4.460 0.000 0.000 0.273 407 C C 2.096 177.163 174.990 0.128 0.000 1.428 407 C CA -0.358 58.714 59.018 0.090 0.000 1.766 407 C CB -1.438 26.344 27.740 0.070 0.000 1.817 407 C HN 0.748 nan 8.230 nan 0.000 0.543 408 W N 1.399 122.697 121.300 -0.003 0.000 2.480 408 W HA 0.093 4.753 4.660 0.000 0.000 0.299 408 W C 1.807 178.302 176.519 -0.041 0.000 1.187 408 W CA 1.284 58.622 57.345 -0.012 0.000 1.347 408 W CB -0.847 28.607 29.460 -0.010 0.000 1.121 408 W HN 0.274 nan 8.180 nan 0.000 0.533 409 D N 0.253 120.780 120.400 0.213 0.000 2.228 409 D HA -0.226 4.414 4.640 0.000 0.000 0.203 409 D C 1.813 178.156 176.300 0.071 0.000 0.988 409 D CA 1.679 55.722 54.000 0.072 0.000 0.864 409 D CB -0.361 40.437 40.800 -0.002 0.000 0.928 409 D HN 0.373 nan 8.370 nan 0.000 0.469 410 E N 0.178 120.424 120.200 0.078 0.000 2.028 410 E HA -0.082 4.268 4.350 0.000 0.000 0.190 410 E C 2.077 178.703 176.600 0.043 0.000 0.984 410 E CA 0.491 56.919 56.400 0.045 0.000 0.800 410 E CB 0.196 29.916 29.700 0.033 0.000 0.758 410 E HN 0.140 nan 8.360 nan 0.000 0.448 411 R N 0.196 120.727 120.500 0.051 0.000 2.127 411 R HA -0.137 4.203 4.340 0.000 0.000 0.238 411 R C 2.466 178.803 176.300 0.062 0.000 1.134 411 R CA 1.361 57.479 56.100 0.029 0.000 0.975 411 R CB -0.327 29.962 30.300 -0.020 0.000 0.865 411 R HN 0.068 nan 8.270 nan 0.000 0.447 412 R N 0.567 121.136 120.500 0.115 0.000 2.120 412 R HA -0.112 4.228 4.340 0.000 0.000 0.234 412 R C 1.828 178.156 176.300 0.046 0.000 1.123 412 R CA 1.655 57.814 56.100 0.098 0.000 0.975 412 R CB -0.031 30.326 30.300 0.094 0.000 0.866 412 R HN 0.287 nan 8.270 nan 0.000 0.446 413 A N -0.360 122.480 122.820 0.034 0.000 2.035 413 A HA 0.093 4.413 4.320 0.000 0.000 0.208 413 A C 1.556 179.147 177.584 0.012 0.000 1.206 413 A CA 0.219 52.267 52.037 0.017 0.000 0.773 413 A CB -0.169 18.837 19.000 0.011 0.000 0.878 413 A HN 0.350 nan 8.150 nan 0.000 0.469 414 N N -0.146 118.561 118.700 0.012 0.000 2.289 414 N HA -0.105 4.635 4.740 0.000 0.000 0.184 414 N C 0.949 176.460 175.510 0.001 0.000 1.016 414 N CA 1.517 54.569 53.050 0.004 0.000 0.872 414 N CB -0.215 38.272 38.487 -0.001 0.000 0.973 414 N HN 0.730 nan 8.380 nan 0.000 0.433 415 M N 0.000 119.603 119.600 0.004 0.000 2.572 415 M HA 0.000 4.480 4.480 0.000 0.000 0.227 415 M CA 0.000 55.301 55.300 0.002 0.000 0.988 415 M CB 0.000 32.600 32.600 0.000 0.000 1.302 415 M HN 0.000 nan 8.290 nan 0.000 0.411