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 1rqd_1_A DATA FIRST_RESID 28 DATA SEQUENCE STQVRGYDFN RGVNYRALLE AFGTTGFQAT NFGRAVQQVN AMIEKKLEPL DATA SEQUENCE SQDEDQHADL TQSRRPLTSC TIFLGYTSNL ISSGIRETIR YLVQHNMVDV DATA SEQUENCE LVTTAGGVEE DLIKCLAPTY LGEFSLRGKE LRENGINRIG NLLVPNENYC DATA SEQUENCE KFEDWLMPIL DQMVMEQNTE GVKWTPSKMI ARLGKEINNP ESVYYWAQKN DATA SEQUENCE HIPVFSPALT DGSLGDMIFF HSYKNPGLVL DIVEDLRLIN TQAIFAKCTG DATA SEQUENCE MIILGGGVVK HHIANANLMR NGADYAVYIN TAQEFDGSDS GARPDEAVSW DATA SEQUENCE GKIRVDAQPV KVYADASLVF PLLVAETFAQ KMDAFMH 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.603 174.600 0.005 0.000 1.055 28 S CA 0.000 58.205 58.200 0.008 0.000 1.107 28 S CB 0.000 63.204 63.200 0.007 0.000 0.593 29 T N 3.760 118.318 114.554 0.006 0.000 2.909 29 T HA 0.498 4.847 4.350 -0.000 0.000 0.289 29 T C 0.071 174.770 174.700 -0.002 0.000 1.005 29 T CA -0.772 61.330 62.100 0.003 0.000 1.084 29 T CB 0.845 69.717 68.868 0.007 0.000 0.975 29 T HN 0.741 nan 8.240 nan 0.000 0.509 30 Q N 0.797 120.593 119.800 -0.007 0.000 2.227 30 Q HA 0.496 4.836 4.340 -0.000 0.000 0.245 30 Q C -0.642 175.346 176.000 -0.019 0.000 0.926 30 Q CA -0.961 54.835 55.803 -0.013 0.000 0.895 30 Q CB 1.202 29.932 28.738 -0.014 0.000 1.230 30 Q HN 0.371 nan 8.270 nan 0.000 0.450 31 V N 2.442 122.339 119.914 -0.029 0.000 2.439 31 V HA 0.223 4.343 4.120 -0.000 0.000 0.271 31 V C -0.074 175.995 176.094 -0.041 0.000 1.040 31 V CA 0.098 62.371 62.300 -0.044 0.000 1.002 31 V CB 0.145 31.927 31.823 -0.070 0.000 1.000 31 V HN 0.607 nan 8.190 nan 0.000 0.477 32 R N 4.016 124.494 120.500 -0.038 0.000 2.522 32 R HA 0.617 4.957 4.340 -0.000 0.000 0.283 32 R C -0.128 176.148 176.300 -0.039 0.000 1.074 32 R CA 0.027 56.102 56.100 -0.041 0.000 0.925 32 R CB 1.656 31.930 30.300 -0.043 0.000 1.205 32 R HN 0.757 nan 8.270 nan 0.000 0.436 33 G N 1.847 110.621 108.800 -0.043 0.000 2.502 33 G HA2 0.194 4.154 3.960 -0.000 0.000 0.305 33 G HA3 0.194 4.154 3.960 -0.000 0.000 0.305 33 G C -1.240 173.612 174.900 -0.080 0.000 1.190 33 G CA -0.431 44.647 45.100 -0.035 0.000 0.933 33 G HN 0.591 nan 8.290 nan 0.000 0.503 34 Y N 0.404 120.559 120.300 -0.241 0.000 2.610 34 Y HA 0.198 4.748 4.550 -0.000 0.000 0.332 34 Y C 0.176 175.863 175.900 -0.356 0.000 1.201 34 Y CA -0.205 57.676 58.100 -0.364 0.000 1.465 34 Y CB 1.042 39.150 38.460 -0.587 0.000 1.283 34 Y HN 0.385 nan 8.280 nan 0.000 0.563 35 D N 5.642 125.435 120.400 -1.012 0.000 2.456 35 D HA 0.063 4.702 4.640 -0.000 0.000 0.219 35 D C -0.023 175.807 176.300 -0.783 0.000 1.126 35 D CA -0.246 53.363 54.000 -0.652 0.000 0.890 35 D CB -0.300 40.253 40.800 -0.412 0.000 1.025 35 D HN 0.505 nan 8.370 nan 0.000 0.511 36 F N 1.975 121.724 119.950 -0.335 0.000 2.605 36 F HA -0.042 4.485 4.527 -0.000 0.000 0.296 36 F C 1.844 177.575 175.800 -0.114 0.000 1.146 36 F CA 0.354 58.282 58.000 -0.120 0.000 1.478 36 F CB -0.266 38.748 39.000 0.022 0.000 1.107 36 F HN 0.410 nan 8.300 nan 0.000 0.600 37 N N -0.105 118.575 118.700 -0.033 0.000 2.467 37 N HA -0.016 4.724 4.740 -0.000 0.000 0.184 37 N C 1.581 177.062 175.510 -0.049 0.000 1.106 37 N CA 0.391 53.427 53.050 -0.024 0.000 0.892 37 N CB -0.032 38.426 38.487 -0.049 0.000 0.969 37 N HN 0.356 nan 8.380 nan 0.000 0.454 38 R N 0.298 120.728 120.500 -0.116 0.000 2.297 38 R HA 0.159 4.499 4.340 -0.000 0.000 0.197 38 R C 0.761 177.077 176.300 0.027 0.000 0.943 38 R CA 0.270 56.320 56.100 -0.084 0.000 1.038 38 R CB 0.279 30.469 30.300 -0.184 0.000 0.957 38 R HN 0.080 nan 8.270 nan 0.000 0.484 39 G N 0.352 109.209 108.800 0.095 0.000 2.756 39 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.678 39 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.678 39 G C -0.402 174.654 174.900 0.260 0.000 1.349 39 G CA -0.814 44.376 45.100 0.151 0.000 0.847 39 G HN -0.003 nan 8.290 nan 0.000 0.548 40 V N 2.015 122.019 119.914 0.149 0.000 2.302 40 V HA 0.216 4.336 4.120 -0.000 0.000 0.244 40 V C 0.809 176.747 176.094 -0.260 0.000 1.160 40 V CA 0.168 62.456 62.300 -0.019 0.000 1.127 40 V CB 0.508 32.184 31.823 -0.244 0.000 1.253 40 V HN 0.697 nan 8.190 nan 0.000 0.496 41 N N 3.898 122.486 118.700 -0.185 0.000 2.817 41 N HA 0.163 4.903 4.740 -0.000 0.000 0.234 41 N C 0.788 176.137 175.510 -0.269 0.000 1.066 41 N CA -0.385 52.572 53.050 -0.154 0.000 0.926 41 N CB 0.474 38.960 38.487 -0.003 0.000 1.176 41 N HN 0.473 nan 8.380 nan 0.000 0.506 42 Y N 1.548 121.782 120.300 -0.109 0.000 2.132 42 Y HA -0.273 4.276 4.550 -0.000 0.000 0.280 42 Y C 2.399 178.206 175.900 -0.155 0.000 1.193 42 Y CA 1.634 59.653 58.100 -0.134 0.000 1.157 42 Y CB -0.198 38.230 38.460 -0.054 0.000 0.966 42 Y HN 0.431 nan 8.280 nan 0.000 0.511 43 R N 0.529 121.062 120.500 0.055 0.000 2.081 43 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 43 R C 2.222 178.488 176.300 -0.057 0.000 1.131 43 R CA 1.494 57.602 56.100 0.014 0.000 0.960 43 R CB -0.857 29.458 30.300 0.026 0.000 0.856 43 R HN 0.289 nan 8.270 nan 0.000 0.436 44 A N -0.001 122.748 122.820 -0.118 0.000 2.016 44 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 44 A C 1.935 179.306 177.584 -0.356 0.000 1.162 44 A CA 0.961 52.923 52.037 -0.124 0.000 0.662 44 A CB -0.490 18.519 19.000 0.016 0.000 0.812 44 A HN 0.343 nan 8.150 nan 0.000 0.450 45 L N -0.303 120.475 121.223 -0.742 0.000 2.056 45 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 45 L C 2.112 178.571 176.870 -0.685 0.000 1.078 45 L CA 1.672 55.861 54.840 -1.085 0.000 0.749 45 L CB -0.492 40.979 42.059 -0.979 0.000 0.901 45 L HN 0.371 nan 8.230 nan 0.000 0.433 46 L N -0.747 120.276 121.223 -0.334 0.000 2.109 46 L HA -0.132 4.207 4.340 -0.000 0.000 0.207 46 L C 2.527 179.434 176.870 0.062 0.000 1.086 46 L CA 1.288 56.097 54.840 -0.052 0.000 0.760 46 L CB -0.461 41.713 42.059 0.191 0.000 0.910 46 L HN 0.408 nan 8.230 nan 0.000 0.437 47 E N 0.506 120.696 120.200 -0.017 0.000 2.204 47 E HA -0.213 4.136 4.350 -0.000 0.000 0.194 47 E C 2.155 178.766 176.600 0.018 0.000 0.989 47 E CA 0.943 57.362 56.400 0.032 0.000 0.824 47 E CB 0.089 29.792 29.700 0.006 0.000 0.756 47 E HN 0.461 nan 8.360 nan 0.000 0.477 48 A N 0.268 123.032 122.820 -0.093 0.000 2.015 48 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 48 A C 1.666 179.233 177.584 -0.028 0.000 1.163 48 A CA 0.711 52.700 52.037 -0.080 0.000 0.646 48 A CB -0.693 18.244 19.000 -0.105 0.000 0.806 48 A HN 0.309 nan 8.150 nan 0.000 0.448 49 F N 0.631 120.639 119.950 0.097 0.000 2.154 49 F HA -0.144 4.383 4.527 -0.000 0.000 0.301 49 F C 2.568 178.443 175.800 0.124 0.000 1.087 49 F CA 0.896 58.975 58.000 0.132 0.000 1.274 49 F CB -1.154 37.995 39.000 0.248 0.000 1.009 49 F HN 0.286 nan 8.300 nan 0.000 0.485 50 G N -1.346 107.631 108.800 0.295 0.000 2.462 50 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 50 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 50 G C 1.405 176.371 174.900 0.109 0.000 1.121 50 G CA 1.472 46.679 45.100 0.178 0.000 0.758 50 G HN 0.435 nan 8.290 nan 0.000 0.559 51 T N -3.760 110.844 114.554 0.084 0.000 3.174 51 T HA 0.262 4.612 4.350 -0.000 0.000 0.269 51 T C 1.652 176.359 174.700 0.012 0.000 1.017 51 T CA 0.663 62.783 62.100 0.034 0.000 0.899 51 T CB 0.559 69.436 68.868 0.014 0.000 1.077 51 T HN -0.012 nan 8.240 nan 0.000 0.552 52 T N 1.239 115.823 114.554 0.050 0.000 3.044 52 T HA 0.532 4.881 4.350 -0.000 0.000 0.255 52 T C 1.125 175.755 174.700 -0.117 0.000 1.073 52 T CA 0.674 62.784 62.100 0.016 0.000 1.125 52 T CB -0.246 68.707 68.868 0.142 0.000 0.908 52 T HN 0.988 nan 8.240 nan 0.000 0.480 53 G N 0.925 109.666 108.800 -0.097 0.000 2.592 53 G HA2 0.105 4.065 3.960 -0.000 0.000 0.684 53 G HA3 0.105 4.065 3.960 -0.000 0.000 0.684 53 G C -0.342 174.473 174.900 -0.141 0.000 1.291 53 G CA -0.800 44.139 45.100 -0.268 0.000 0.891 53 G HN 0.164 nan 8.290 nan 0.000 0.544 54 F N -1.923 118.066 119.950 0.066 0.000 1.710 54 F HA -0.282 4.245 4.527 -0.000 0.000 0.111 54 F C 2.424 178.269 175.800 0.074 0.000 0.356 54 F CA 1.697 59.726 58.000 0.049 0.000 0.577 54 F CB -1.623 37.399 39.000 0.036 0.000 0.855 54 F HN 0.614 nan 8.300 nan 0.000 0.649 55 Q N 0.462 120.447 119.800 0.309 0.000 2.291 55 Q HA 0.048 4.388 4.340 -0.000 0.000 0.205 55 Q C 2.228 178.331 176.000 0.173 0.000 0.970 55 Q CA 1.386 57.319 55.803 0.217 0.000 0.876 55 Q CB -0.834 28.013 28.738 0.181 0.000 0.935 55 Q HN 0.638 nan 8.270 nan 0.000 0.455 56 A N 0.404 123.312 122.820 0.146 0.000 1.883 56 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 56 A C 2.361 180.099 177.584 0.257 0.000 1.186 56 A CA 2.057 54.169 52.037 0.126 0.000 0.624 56 A CB -0.848 18.315 19.000 0.270 0.000 0.822 56 A HN 0.353 nan 8.150 nan 0.000 0.444 57 T N 0.445 115.122 114.554 0.204 0.000 2.737 57 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 57 T C 1.885 176.693 174.700 0.181 0.000 1.038 57 T CA 1.444 63.651 62.100 0.177 0.000 1.144 57 T CB -0.421 68.515 68.868 0.113 0.000 0.866 57 T HN 0.494 nan 8.240 nan 0.000 0.434 58 N N 0.841 119.658 118.700 0.194 0.000 2.205 58 N HA -0.074 4.665 4.740 -0.000 0.000 0.186 58 N C 1.487 177.110 175.510 0.189 0.000 1.015 58 N CA 0.826 53.990 53.050 0.190 0.000 0.862 58 N CB -0.513 38.111 38.487 0.230 0.000 0.986 58 N HN 0.384 nan 8.380 nan 0.000 0.429 59 F N 1.307 121.304 119.950 0.079 0.000 2.113 59 F HA 0.001 4.528 4.527 -0.000 0.000 0.297 59 F C 2.250 178.103 175.800 0.090 0.000 1.103 59 F CA 1.612 59.646 58.000 0.057 0.000 1.248 59 F CB -0.767 38.207 39.000 -0.043 0.000 0.999 59 F HN 0.003 nan 8.300 nan 0.000 0.475 60 G N 0.261 109.109 108.800 0.079 0.000 2.442 60 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 60 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 60 G C 1.817 176.669 174.900 -0.080 0.000 1.141 60 G CA 0.855 45.948 45.100 -0.011 0.000 0.763 60 G HN 0.356 nan 8.290 nan 0.000 0.554 61 R N 0.444 120.938 120.500 -0.011 0.000 2.075 61 R HA 0.134 4.474 4.340 -0.000 0.000 0.232 61 R C 3.042 179.322 176.300 -0.033 0.000 1.126 61 R CA 0.999 57.101 56.100 0.004 0.000 0.963 61 R CB -0.373 29.962 30.300 0.058 0.000 0.858 61 R HN 0.326 nan 8.270 nan 0.000 0.435 62 A N 0.851 123.631 122.820 -0.066 0.000 1.908 62 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 62 A C 2.353 179.842 177.584 -0.159 0.000 1.181 62 A CA 1.462 53.459 52.037 -0.067 0.000 0.627 62 A CB -0.613 18.360 19.000 -0.045 0.000 0.818 62 A HN 0.120 nan 8.150 nan 0.000 0.445 63 V N 0.148 119.862 119.914 -0.333 0.000 2.343 63 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 63 V C 2.667 178.657 176.094 -0.172 0.000 1.051 63 V CA 2.351 64.467 62.300 -0.307 0.000 1.036 63 V CB -0.896 30.689 31.823 -0.395 0.000 0.654 63 V HN 0.695 nan 8.190 nan 0.000 0.451 64 Q N -0.801 118.927 119.800 -0.120 0.000 2.079 64 Q HA -0.273 4.067 4.340 -0.000 0.000 0.200 64 Q C 2.301 178.264 176.000 -0.063 0.000 0.974 64 Q CA 1.582 57.341 55.803 -0.074 0.000 0.840 64 Q CB -0.224 28.495 28.738 -0.031 0.000 0.898 64 Q HN 0.514 nan 8.270 nan 0.000 0.430 65 Q N 0.607 120.391 119.800 -0.027 0.000 2.079 65 Q HA -0.106 4.233 4.340 -0.000 0.000 0.200 65 Q C 2.012 177.966 176.000 -0.076 0.000 0.974 65 Q CA 1.250 57.066 55.803 0.023 0.000 0.840 65 Q CB -0.055 28.743 28.738 0.100 0.000 0.898 65 Q HN 0.206 nan 8.270 nan 0.000 0.430 66 V N 0.727 120.584 119.914 -0.095 0.000 2.427 66 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 66 V C 1.657 177.571 176.094 -0.299 0.000 1.051 66 V CA 2.023 64.226 62.300 -0.161 0.000 1.048 66 V CB -0.677 31.069 31.823 -0.129 0.000 0.666 66 V HN 0.455 nan 8.190 nan 0.000 0.456 67 N N 0.261 118.809 118.700 -0.253 0.000 2.188 67 N HA -0.116 4.623 4.740 -0.000 0.000 0.184 67 N C 1.926 177.283 175.510 -0.254 0.000 1.018 67 N CA 1.103 54.003 53.050 -0.249 0.000 0.858 67 N CB -0.276 38.109 38.487 -0.170 0.000 0.989 67 N HN 0.484 nan 8.380 nan 0.000 0.426 68 A N 1.024 123.678 122.820 -0.276 0.000 1.933 68 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 68 A C 2.141 179.328 177.584 -0.662 0.000 1.175 68 A CA 1.219 53.034 52.037 -0.370 0.000 0.628 68 A CB -0.428 18.393 19.000 -0.297 0.000 0.814 68 A HN 0.204 nan 8.150 nan 0.000 0.444 69 M N -0.670 118.480 119.600 -0.750 0.000 2.086 69 M HA -0.098 4.382 4.480 -0.000 0.000 0.261 69 M C 2.110 178.254 176.300 -0.260 0.000 1.067 69 M CA 1.613 56.557 55.300 -0.594 0.000 1.116 69 M CB -0.519 31.910 32.600 -0.284 0.000 1.348 69 M HN 0.405 nan 8.290 nan 0.000 0.407 70 I N -0.152 120.276 120.570 -0.236 0.000 2.127 70 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 70 I C 2.514 178.565 176.117 -0.109 0.000 1.075 70 I CA 1.612 62.845 61.300 -0.112 0.000 1.334 70 I CB -0.703 37.179 38.000 -0.197 0.000 1.040 70 I HN 0.422 nan 8.210 nan 0.000 0.405 71 E N 1.599 121.711 120.200 -0.148 0.000 2.049 71 E HA -0.336 4.014 4.350 -0.000 0.000 0.198 71 E C 2.157 178.705 176.600 -0.087 0.000 1.007 71 E CA 1.871 58.203 56.400 -0.114 0.000 0.809 71 E CB 0.001 29.638 29.700 -0.106 0.000 0.749 71 E HN 0.159 nan 8.360 nan 0.000 0.450 72 K N 1.376 121.723 120.400 -0.088 0.000 2.097 72 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 72 K C 2.074 178.674 176.600 -0.000 0.000 1.049 72 K CA 1.821 58.098 56.287 -0.017 0.000 0.933 72 K CB -0.215 32.304 32.500 0.031 0.000 0.717 72 K HN 0.065 nan 8.250 nan 0.000 0.442 73 K N 0.205 120.599 120.400 -0.010 0.000 2.097 73 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 73 K C 1.554 178.134 176.600 -0.033 0.000 1.049 73 K CA 1.284 57.583 56.287 0.020 0.000 0.933 73 K CB -0.078 32.471 32.500 0.082 0.000 0.717 73 K HN 0.201 nan 8.250 nan 0.000 0.442 74 L N 1.290 122.456 121.223 -0.094 0.000 2.610 74 L HA 0.062 4.401 4.340 -0.000 0.000 0.232 74 L C 0.654 177.475 176.870 -0.081 0.000 1.149 74 L CA 0.081 54.835 54.840 -0.143 0.000 0.872 74 L CB -0.210 41.720 42.059 -0.215 0.000 0.992 74 L HN 0.238 nan 8.230 nan 0.000 0.447 75 E N 0.729 120.903 120.200 -0.043 0.000 2.390 75 E HA 0.132 4.482 4.350 -0.000 0.000 0.261 75 E C -2.119 174.475 176.600 -0.010 0.000 1.076 75 E CA -1.843 54.545 56.400 -0.020 0.000 0.905 75 E CB 0.774 30.476 29.700 0.003 0.000 0.984 75 E HN -0.045 nan 8.360 nan 0.000 0.427 76 P HA 0.102 nan 4.420 nan 0.000 0.276 76 P C -0.909 176.400 177.300 0.014 0.000 1.244 76 P CA -0.122 62.979 63.100 0.003 0.000 0.801 76 P CB 0.534 32.236 31.700 0.003 0.000 1.006 77 L N 1.630 122.864 121.223 0.018 0.000 2.270 77 L HA 0.197 4.537 4.340 -0.000 0.000 0.286 77 L C 1.007 177.893 176.870 0.027 0.000 1.059 77 L CA -0.345 54.512 54.840 0.028 0.000 0.839 77 L CB 0.098 42.175 42.059 0.029 0.000 1.221 77 L HN 0.489 nan 8.230 nan 0.000 0.431 78 S N 2.018 117.735 115.700 0.029 0.000 2.572 78 S HA -0.039 4.431 4.470 -0.000 0.000 0.262 78 S C 0.980 175.597 174.600 0.029 0.000 1.375 78 S CA -0.103 58.112 58.200 0.026 0.000 0.996 78 S CB 0.681 63.897 63.200 0.026 0.000 0.892 78 S HN 0.687 nan 8.310 nan 0.000 0.562 79 Q N 0.542 120.357 119.800 0.024 0.000 2.061 79 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 79 Q C 1.665 177.685 176.000 0.034 0.000 0.984 79 Q CA 1.915 57.732 55.803 0.024 0.000 0.846 79 Q CB -0.362 28.386 28.738 0.017 0.000 0.902 79 Q HN 0.758 nan 8.270 nan 0.000 0.421 80 D N 0.678 121.099 120.400 0.035 0.000 2.144 80 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 80 D C 1.620 177.965 176.300 0.075 0.000 0.978 80 D CA 1.214 55.240 54.000 0.044 0.000 0.833 80 D CB -0.141 40.677 40.800 0.029 0.000 0.961 80 D HN 0.430 nan 8.370 nan 0.000 0.470 81 E N 0.774 121.020 120.200 0.077 0.000 2.112 81 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 81 E C 1.820 178.488 176.600 0.113 0.000 0.979 81 E CA 0.683 57.152 56.400 0.115 0.000 0.814 81 E CB -0.024 29.732 29.700 0.093 0.000 0.762 81 E HN 0.278 nan 8.360 nan 0.000 0.460 82 D N 1.547 121.989 120.400 0.070 0.000 2.117 82 D HA -0.255 4.385 4.640 -0.000 0.000 0.197 82 D C 2.055 178.380 176.300 0.041 0.000 0.987 82 D CA 1.191 55.218 54.000 0.045 0.000 0.829 82 D CB 0.072 40.888 40.800 0.027 0.000 0.961 82 D HN 0.188 nan 8.370 nan 0.000 0.460 83 Q N -0.049 119.784 119.800 0.054 0.000 2.030 83 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 83 Q C 2.384 178.426 176.000 0.070 0.000 0.986 83 Q CA 1.497 57.329 55.803 0.048 0.000 0.843 83 Q CB -0.535 28.236 28.738 0.056 0.000 0.904 83 Q HN 0.535 nan 8.270 nan 0.000 0.420 84 H N -0.570 118.516 119.070 0.026 0.000 2.319 84 H HA -0.131 4.424 4.556 -0.000 0.000 0.299 84 H C 1.858 177.224 175.328 0.064 0.000 1.092 84 H CA 1.497 57.581 56.048 0.060 0.000 1.302 84 H CB 0.043 29.863 29.762 0.096 0.000 1.373 84 H HN 0.447 nan 8.280 nan 0.000 0.497 85 A N 0.540 123.331 122.820 -0.048 0.000 1.972 85 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 85 A C 2.111 179.627 177.584 -0.113 0.000 1.169 85 A CA 1.652 53.637 52.037 -0.087 0.000 0.635 85 A CB -0.410 18.596 19.000 0.010 0.000 0.810 85 A HN 0.502 nan 8.150 nan 0.000 0.446 86 D N -0.208 120.134 120.400 -0.097 0.000 2.378 86 D HA -0.005 4.635 4.640 -0.000 0.000 0.227 86 D C 1.026 177.207 176.300 -0.199 0.000 1.012 86 D CA 0.338 54.272 54.000 -0.111 0.000 0.905 86 D CB -0.159 40.600 40.800 -0.067 0.000 0.895 86 D HN 0.464 nan 8.370 nan 0.000 0.532 87 L N 0.764 121.783 121.223 -0.339 0.000 2.747 87 L HA 0.072 4.412 4.340 -0.000 0.000 0.248 87 L C 0.444 176.862 176.870 -0.754 0.000 1.191 87 L CA 0.127 54.625 54.840 -0.569 0.000 1.003 87 L CB -0.479 41.117 42.059 -0.773 0.000 1.235 87 L HN -0.030 nan 8.230 nan 0.000 0.426 88 T N -5.822 108.490 114.554 -0.404 0.000 2.887 88 T HA 0.318 4.667 4.350 -0.000 0.000 0.288 88 T C 0.478 175.102 174.700 -0.127 0.000 1.021 88 T CA -0.779 61.182 62.100 -0.232 0.000 1.000 88 T CB 2.331 71.159 68.868 -0.065 0.000 1.034 88 T HN -0.158 nan 8.240 nan 0.000 0.467 89 Q N 1.026 120.783 119.800 -0.072 0.000 2.224 89 Q HA 0.135 4.475 4.340 -0.000 0.000 0.203 89 Q C 0.925 176.898 176.000 -0.044 0.000 0.970 89 Q CA 0.584 56.356 55.803 -0.052 0.000 0.865 89 Q CB -0.231 28.491 28.738 -0.026 0.000 0.922 89 Q HN 0.782 nan 8.270 nan 0.000 0.445 90 S N 0.619 116.306 115.700 -0.021 0.000 2.542 90 S HA -0.055 4.415 4.470 -0.000 0.000 0.287 90 S C 0.860 175.417 174.600 -0.073 0.000 1.315 90 S CA 0.060 58.247 58.200 -0.021 0.000 1.037 90 S CB 0.420 63.631 63.200 0.018 0.000 0.822 90 S HN 0.214 nan 8.310 nan 0.000 0.513 91 R N 0.729 121.150 120.500 -0.130 0.000 2.427 91 R HA 0.182 4.521 4.340 -0.000 0.000 0.262 91 R C 0.345 176.550 176.300 -0.160 0.000 0.943 91 R CA -0.065 55.901 56.100 -0.224 0.000 1.081 91 R CB -0.347 29.651 30.300 -0.503 0.000 1.166 91 R HN 0.484 nan 8.270 nan 0.000 0.534 92 R N 2.476 122.942 120.500 -0.058 0.000 2.347 92 R HA 0.132 4.472 4.340 -0.000 0.000 0.304 92 R C -1.936 174.360 176.300 -0.005 0.000 1.072 92 R CA -1.209 54.892 56.100 0.002 0.000 0.980 92 R CB 0.510 30.827 30.300 0.028 0.000 0.986 92 R HN -0.094 nan 8.270 nan 0.000 0.448 93 P HA -0.034 nan 4.420 nan 0.000 0.264 93 P C -0.432 176.876 177.300 0.013 0.000 1.236 93 P CA 0.176 63.281 63.100 0.007 0.000 0.811 93 P CB 0.249 31.961 31.700 0.020 0.000 0.840 94 L N 3.203 124.429 121.223 0.004 0.000 2.640 94 L HA -0.030 4.310 4.340 -0.000 0.000 0.300 94 L C 1.406 178.291 176.870 0.025 0.000 1.259 94 L CA 0.850 55.697 54.840 0.013 0.000 0.879 94 L CB -0.622 41.441 42.059 0.006 0.000 1.125 94 L HN 0.483 nan 8.230 nan 0.000 0.507 95 T N -1.869 112.708 114.554 0.038 0.000 2.916 95 T HA 0.273 4.623 4.350 -0.000 0.000 0.292 95 T C 0.669 175.403 174.700 0.057 0.000 1.064 95 T CA -0.788 61.338 62.100 0.044 0.000 1.011 95 T CB 1.728 70.631 68.868 0.058 0.000 1.152 95 T HN 0.402 nan 8.240 nan 0.000 0.510 96 S N -0.297 115.434 115.700 0.052 0.000 2.547 96 S HA 0.123 4.593 4.470 -0.000 0.000 0.235 96 S C 0.480 175.137 174.600 0.095 0.000 0.980 96 S CA -0.074 58.166 58.200 0.067 0.000 0.941 96 S CB -0.737 62.492 63.200 0.049 0.000 0.763 96 S HN 0.824 nan 8.310 nan 0.000 0.532 97 C N 1.558 120.917 119.300 0.098 0.000 2.924 97 C HA 0.335 4.794 4.460 -0.000 0.000 0.400 97 C C -0.334 174.730 174.990 0.125 0.000 1.032 97 C CA -0.740 58.359 59.018 0.134 0.000 1.236 97 C CB 0.381 28.206 27.740 0.141 0.000 1.660 97 C HN 0.193 nan 8.230 nan 0.000 0.510 98 T N 6.701 121.331 114.554 0.125 0.000 2.737 98 T HA 0.400 4.750 4.350 -0.000 0.000 0.296 98 T C 0.045 174.784 174.700 0.065 0.000 0.922 98 T CA 0.283 62.411 62.100 0.047 0.000 1.079 98 T CB 0.012 68.881 68.868 0.000 0.000 0.892 98 T HN 0.530 nan 8.240 nan 0.000 0.514 99 I N 4.086 124.668 120.570 0.020 0.000 2.315 99 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 99 I C -0.485 175.627 176.117 -0.007 0.000 1.006 99 I CA -0.675 60.693 61.300 0.113 0.000 1.265 99 I CB 0.725 38.841 38.000 0.193 0.000 1.387 99 I HN 0.476 nan 8.210 nan 0.000 0.475 100 F N 6.912 126.926 119.950 0.106 0.000 2.410 100 F HA 0.416 4.943 4.527 -0.001 0.000 0.349 100 F C -0.130 175.719 175.800 0.081 0.000 1.117 100 F CA -0.687 57.366 58.000 0.088 0.000 1.104 100 F CB 1.322 40.354 39.000 0.053 0.000 1.122 100 F HN 0.252 nan 8.300 nan 0.000 0.483 101 L N 3.717 125.085 121.223 0.241 0.000 2.325 101 L HA 0.872 5.212 4.340 -0.000 0.000 0.281 101 L C -0.347 176.639 176.870 0.194 0.000 1.004 101 L CA -0.213 54.749 54.840 0.203 0.000 0.823 101 L CB 1.228 43.397 42.059 0.184 0.000 1.236 101 L HN 0.581 nan 8.230 nan 0.000 0.415 102 G N 4.028 112.901 108.800 0.123 0.000 2.524 102 G HA2 0.654 4.614 3.960 -0.000 0.000 0.310 102 G HA3 0.654 4.614 3.960 -0.000 0.000 0.310 102 G C -2.055 172.867 174.900 0.038 0.000 1.279 102 G CA -0.437 44.654 45.100 -0.016 0.000 0.974 102 G HN 0.689 nan 8.290 nan 0.000 0.484 103 Y N -1.225 119.056 120.300 -0.032 0.000 2.519 103 Y HA 0.679 5.229 4.550 -0.001 0.000 0.336 103 Y C 0.165 176.055 175.900 -0.017 0.000 1.089 103 Y CA -1.577 56.484 58.100 -0.066 0.000 1.025 103 Y CB 0.489 38.883 38.460 -0.110 0.000 1.318 103 Y HN 0.716 nan 8.280 nan 0.000 0.452 104 T N -1.050 113.558 114.554 0.090 0.000 2.899 104 T HA 0.193 4.542 4.350 -0.000 0.000 0.295 104 T C 0.948 175.718 174.700 0.117 0.000 1.033 104 T CA 0.072 62.203 62.100 0.052 0.000 1.084 104 T CB 1.367 70.262 68.868 0.045 0.000 0.979 104 T HN 0.786 nan 8.240 nan 0.000 0.532 105 S N 2.741 118.488 115.700 0.078 0.000 2.378 105 S HA -0.275 4.195 4.470 -0.000 0.000 0.229 105 S C 2.157 176.819 174.600 0.104 0.000 1.052 105 S CA 2.000 60.260 58.200 0.100 0.000 1.084 105 S CB -0.866 62.367 63.200 0.056 0.000 0.950 105 S HN 1.011 nan 8.310 nan 0.000 0.440 106 N N 2.135 120.881 118.700 0.078 0.000 2.258 106 N HA -0.138 4.602 4.740 -0.000 0.000 0.187 106 N C 1.288 176.834 175.510 0.061 0.000 1.012 106 N CA 1.148 54.237 53.050 0.066 0.000 0.870 106 N CB -0.961 37.567 38.487 0.068 0.000 0.977 106 N HN 0.442 nan 8.380 nan 0.000 0.434 107 L N -0.666 120.604 121.223 0.078 0.000 2.376 107 L HA 0.056 4.396 4.340 -0.000 0.000 0.219 107 L C 1.605 178.482 176.870 0.011 0.000 1.133 107 L CA 0.285 55.151 54.840 0.043 0.000 0.816 107 L CB -0.196 41.884 42.059 0.034 0.000 0.933 107 L HN 0.160 nan 8.230 nan 0.000 0.449 108 I N -1.150 119.454 120.570 0.056 0.000 2.585 108 I HA -0.104 4.066 4.170 -0.000 0.000 0.254 108 I C 2.497 178.613 176.117 -0.001 0.000 1.129 108 I CA 0.951 62.268 61.300 0.028 0.000 1.455 108 I CB -0.652 37.421 38.000 0.121 0.000 1.111 108 I HN 0.098 nan 8.210 nan 0.000 0.433 109 S N 1.156 116.862 115.700 0.011 0.000 2.382 109 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 109 S C 1.292 175.874 174.600 -0.031 0.000 1.027 109 S CA 1.018 59.210 58.200 -0.014 0.000 0.991 109 S CB -0.285 62.918 63.200 0.004 0.000 0.823 109 S HN 0.645 nan 8.310 nan 0.000 0.469 110 S N 0.643 116.334 115.700 -0.016 0.000 2.641 110 S HA 0.465 4.934 4.470 -0.000 0.000 0.261 110 S C 1.469 176.049 174.600 -0.034 0.000 1.257 110 S CA -0.196 57.991 58.200 -0.021 0.000 0.983 110 S CB 0.751 63.953 63.200 0.002 0.000 0.990 110 S HN 0.256 nan 8.310 nan 0.000 0.572 111 G N -0.140 108.641 108.800 -0.031 0.000 2.559 111 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.216 111 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.216 111 G C 1.003 175.888 174.900 -0.026 0.000 1.126 111 G CA 0.154 45.232 45.100 -0.037 0.000 0.778 111 G HN 0.650 nan 8.290 nan 0.000 0.543 112 I N 0.807 121.372 120.570 -0.007 0.000 2.850 112 I HA -0.087 4.083 4.170 -0.000 0.000 0.266 112 I C 2.492 178.579 176.117 -0.050 0.000 1.257 112 I CA 0.610 61.922 61.300 0.019 0.000 1.465 112 I CB -0.761 37.256 38.000 0.028 0.000 1.091 112 I HN 0.266 nan 8.210 nan 0.000 0.467 113 R N 1.402 121.855 120.500 -0.079 0.000 2.081 113 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 113 R C 1.908 178.149 176.300 -0.099 0.000 1.131 113 R CA 1.655 57.685 56.100 -0.116 0.000 0.960 113 R CB 0.107 30.356 30.300 -0.084 0.000 0.856 113 R HN 0.215 nan 8.270 nan 0.000 0.436 114 E N -0.414 119.747 120.200 -0.064 0.000 2.072 114 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 114 E C 1.930 178.505 176.600 -0.041 0.000 0.985 114 E CA 1.925 58.294 56.400 -0.051 0.000 0.801 114 E CB -0.300 29.367 29.700 -0.055 0.000 0.750 114 E HN 0.341 nan 8.360 nan 0.000 0.452 115 T N 0.541 115.078 114.554 -0.028 0.000 2.746 115 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 115 T C 1.904 176.633 174.700 0.048 0.000 1.039 115 T CA 1.005 63.102 62.100 -0.006 0.000 1.142 115 T CB -0.184 68.719 68.868 0.058 0.000 0.866 115 T HN 0.107 nan 8.240 nan 0.000 0.444 116 I N 0.468 121.036 120.570 -0.003 0.000 2.286 116 I HA -0.082 4.087 4.170 -0.000 0.000 0.245 116 I C 2.909 178.934 176.117 -0.153 0.000 1.104 116 I CA 0.823 62.057 61.300 -0.111 0.000 1.397 116 I CB -0.371 37.388 38.000 -0.403 0.000 1.072 116 I HN 0.067 nan 8.210 nan 0.000 0.417 117 R N 0.743 121.160 120.500 -0.138 0.000 2.105 117 R HA -0.261 4.078 4.340 -0.000 0.000 0.239 117 R C 2.413 178.594 176.300 -0.198 0.000 1.135 117 R CA 1.977 57.995 56.100 -0.135 0.000 0.967 117 R CB -0.706 29.562 30.300 -0.053 0.000 0.861 117 R HN 0.354 nan 8.270 nan 0.000 0.442 118 Y N 1.485 121.630 120.300 -0.258 0.000 2.070 118 Y HA -0.245 4.304 4.550 -0.000 0.000 0.280 118 Y C 2.231 177.942 175.900 -0.314 0.000 1.148 118 Y CA 2.073 60.011 58.100 -0.269 0.000 1.125 118 Y CB -0.691 37.674 38.460 -0.159 0.000 0.975 118 Y HN 0.002 nan 8.280 nan 0.000 0.492 119 L N -0.879 120.140 121.223 -0.339 0.000 2.043 119 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 119 L C 2.336 178.906 176.870 -0.499 0.000 1.075 119 L CA 1.454 55.962 54.840 -0.553 0.000 0.752 119 L CB -1.001 40.761 42.059 -0.495 0.000 0.891 119 L HN 0.181 nan 8.230 nan 0.000 0.432 120 V N -0.573 119.113 119.914 -0.380 0.000 2.358 120 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 120 V C 2.487 178.325 176.094 -0.427 0.000 1.047 120 V CA 1.782 63.901 62.300 -0.301 0.000 1.035 120 V CB -0.606 31.102 31.823 -0.192 0.000 0.658 120 V HN 0.508 nan 8.190 nan 0.000 0.452 121 Q N -0.231 119.127 119.800 -0.737 0.000 2.112 121 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 121 Q C 1.724 177.026 176.000 -1.163 0.000 0.987 121 Q CA 1.899 56.861 55.803 -1.402 0.000 0.858 121 Q CB -0.081 27.527 28.738 -1.884 0.000 0.905 121 Q HN 0.726 nan 8.270 nan 0.000 0.420 122 H N -0.138 118.547 119.070 -0.641 0.000 2.519 122 H HA 0.177 4.733 4.556 -0.000 0.000 0.289 122 H C -0.104 175.054 175.328 -0.284 0.000 1.040 122 H CA 0.016 55.789 56.048 -0.459 0.000 1.165 122 H CB 0.187 29.613 29.762 -0.559 0.000 1.462 122 H HN 0.363 nan 8.280 nan 0.000 0.555 123 N N 0.829 119.409 118.700 -0.200 0.000 2.735 123 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 123 N C 0.716 176.194 175.510 -0.052 0.000 1.083 123 N CA 0.646 53.651 53.050 -0.075 0.000 0.703 123 N CB -1.291 37.222 38.487 0.044 0.000 1.005 123 N HN 0.478 nan 8.380 nan 0.000 0.550 124 M N -0.687 118.718 119.600 -0.325 0.000 2.556 124 M HA 0.052 4.532 4.480 -0.000 0.000 0.245 124 M C 0.854 177.038 176.300 -0.194 0.000 1.128 124 M CA 0.500 55.501 55.300 -0.498 0.000 1.069 124 M CB 0.491 32.429 32.600 -1.103 0.000 1.469 124 M HN 0.141 nan 8.290 nan 0.000 0.494 125 V N -4.160 115.651 119.914 -0.171 0.000 2.962 125 V HA 0.479 4.599 4.120 -0.000 0.000 0.313 125 V C -0.959 175.106 176.094 -0.048 0.000 1.099 125 V CA -0.834 61.420 62.300 -0.077 0.000 0.971 125 V CB 2.000 33.753 31.823 -0.117 0.000 1.028 125 V HN 0.096 nan 8.190 nan 0.000 0.430 126 D N 1.348 121.710 120.400 -0.063 0.000 2.422 126 D HA 0.324 4.964 4.640 -0.000 0.000 0.218 126 D C 0.093 176.323 176.300 -0.115 0.000 1.047 126 D CA 0.537 54.483 54.000 -0.091 0.000 0.885 126 D CB 0.925 41.652 40.800 -0.122 0.000 1.035 126 D HN 0.447 nan 8.370 nan 0.000 0.502 127 V N 1.549 121.364 119.914 -0.166 0.000 2.760 127 V HA 0.391 4.511 4.120 -0.000 0.000 0.309 127 V C -0.863 175.290 176.094 0.098 0.000 1.077 127 V CA -0.863 61.409 62.300 -0.046 0.000 0.910 127 V CB 2.489 34.213 31.823 -0.165 0.000 1.008 127 V HN 0.040 nan 8.190 nan 0.000 0.424 128 L N 4.219 125.535 121.223 0.154 0.000 2.334 128 L HA 0.799 5.138 4.340 -0.000 0.000 0.276 128 L C -0.986 175.997 176.870 0.190 0.000 1.014 128 L CA -0.889 54.062 54.840 0.184 0.000 0.815 128 L CB 2.150 44.340 42.059 0.218 0.000 1.268 128 L HN 0.366 nan 8.230 nan 0.000 0.428 129 V N 1.487 121.447 119.914 0.077 0.000 2.569 129 V HA 0.622 4.742 4.120 -0.000 0.000 0.301 129 V C -0.371 175.558 176.094 -0.275 0.000 1.044 129 V CA -0.329 62.002 62.300 0.051 0.000 0.874 129 V CB 2.029 33.952 31.823 0.166 0.000 1.002 129 V HN 0.858 nan 8.190 nan 0.000 0.424 130 T N 2.550 116.953 114.554 -0.251 0.000 2.889 130 T HA 0.566 4.916 4.350 -0.000 0.000 0.315 130 T C -0.139 174.469 174.700 -0.154 0.000 1.291 130 T CA 0.081 61.960 62.100 -0.367 0.000 1.028 130 T CB 1.896 70.438 68.868 -0.543 0.000 1.235 130 T HN 0.897 nan 8.240 nan 0.000 0.491 131 T N 1.397 115.884 114.554 -0.111 0.000 2.788 131 T HA 0.592 4.941 4.350 -0.000 0.000 0.287 131 T C 1.956 176.630 174.700 -0.044 0.000 1.007 131 T CA -0.078 61.982 62.100 -0.067 0.000 1.005 131 T CB 0.352 69.191 68.868 -0.047 0.000 1.012 131 T HN 0.881 nan 8.240 nan 0.000 0.530 132 A N 1.313 124.110 122.820 -0.038 0.000 1.894 132 A HA -0.092 4.227 4.320 -0.000 0.000 0.220 132 A C 2.566 180.146 177.584 -0.007 0.000 1.237 132 A CA 2.662 54.684 52.037 -0.025 0.000 0.660 132 A CB -1.983 17.008 19.000 -0.016 0.000 0.835 132 A HN 1.202 nan 8.150 nan 0.000 0.461 133 G N -1.061 107.744 108.800 0.008 0.000 2.476 133 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.218 133 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.218 133 G C 1.574 176.504 174.900 0.049 0.000 1.164 133 G CA 1.422 46.539 45.100 0.028 0.000 0.768 133 G HN 1.020 nan 8.290 nan 0.000 0.560 134 G N -0.311 108.534 108.800 0.076 0.000 2.501 134 G HA2 -0.023 3.936 3.960 -0.000 0.000 0.220 134 G HA3 -0.023 3.936 3.960 -0.000 0.000 0.220 134 G C 1.553 176.593 174.900 0.234 0.000 1.114 134 G CA 1.260 46.472 45.100 0.186 0.000 0.757 134 G HN 0.396 nan 8.290 nan 0.000 0.559 135 V N 0.985 120.920 119.914 0.035 0.000 2.490 135 V HA -0.040 4.080 4.120 -0.000 0.000 0.238 135 V C 2.684 178.740 176.094 -0.064 0.000 1.056 135 V CA 1.672 63.861 62.300 -0.185 0.000 1.075 135 V CB -0.319 31.303 31.823 -0.335 0.000 0.746 135 V HN 0.656 nan 8.190 nan 0.000 0.479 136 E N 1.150 121.315 120.200 -0.058 0.000 2.070 136 E HA -0.292 4.058 4.350 -0.000 0.000 0.197 136 E C 1.774 178.220 176.600 -0.256 0.000 1.004 136 E CA 1.892 58.205 56.400 -0.145 0.000 0.805 136 E CB -0.535 29.072 29.700 -0.154 0.000 0.744 136 E HN 0.690 nan 8.360 nan 0.000 0.451 137 E N 0.935 121.051 120.200 -0.140 0.000 2.265 137 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 137 E C 1.571 178.107 176.600 -0.105 0.000 0.996 137 E CA 1.362 57.672 56.400 -0.151 0.000 0.832 137 E CB -0.161 29.504 29.700 -0.060 0.000 0.756 137 E HN 0.427 nan 8.360 nan 0.000 0.491 138 D N 1.036 121.444 120.400 0.014 0.000 2.123 138 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 138 D C 2.025 178.311 176.300 -0.024 0.000 0.976 138 D CA 0.755 54.791 54.000 0.061 0.000 0.831 138 D CB 0.044 41.023 40.800 0.297 0.000 0.974 138 D HN 0.091 nan 8.370 nan 0.000 0.469 139 L N 0.170 121.358 121.223 -0.058 0.000 1.988 139 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 139 L C 2.668 179.367 176.870 -0.286 0.000 1.071 139 L CA 0.795 55.522 54.840 -0.188 0.000 0.744 139 L CB -0.617 41.339 42.059 -0.173 0.000 0.893 139 L HN 0.080 nan 8.230 nan 0.000 0.433 140 I N 0.123 120.482 120.570 -0.352 0.000 2.300 140 I HA -0.330 3.840 4.170 -0.000 0.000 0.252 140 I C 2.344 178.300 176.117 -0.267 0.000 1.119 140 I CA 1.483 62.568 61.300 -0.359 0.000 1.384 140 I CB -0.440 37.234 38.000 -0.542 0.000 1.062 140 I HN 0.277 nan 8.210 nan 0.000 0.426 141 K N -0.157 120.108 120.400 -0.225 0.000 2.439 141 K HA -0.055 4.265 4.320 -0.000 0.000 0.197 141 K C 1.796 178.296 176.600 -0.168 0.000 1.041 141 K CA 0.689 56.865 56.287 -0.186 0.000 0.970 141 K CB -0.082 32.329 32.500 -0.149 0.000 0.773 141 K HN 0.412 nan 8.250 nan 0.000 0.479 142 C N 0.213 119.400 119.300 -0.189 0.000 2.618 142 C HA 0.171 4.631 4.460 -0.000 0.000 0.264 142 C C 1.811 176.690 174.990 -0.185 0.000 1.334 142 C CA 0.045 58.952 59.018 -0.185 0.000 1.731 142 C CB -0.546 27.058 27.740 -0.225 0.000 1.852 142 C HN 0.386 nan 8.230 nan 0.000 0.566 143 L N -0.498 120.614 121.223 -0.184 0.000 2.642 143 L HA 0.446 4.786 4.340 -0.000 0.000 0.233 143 L C 0.727 177.538 176.870 -0.098 0.000 1.077 143 L CA 0.371 55.130 54.840 -0.134 0.000 0.879 143 L CB -0.145 41.840 42.059 -0.122 0.000 1.151 143 L HN 0.162 nan 8.230 nan 0.000 0.495 144 A N 0.454 123.198 122.820 -0.126 0.000 2.582 144 A HA 0.641 4.961 4.320 -0.000 0.000 0.297 144 A C -2.904 174.577 177.584 -0.171 0.000 1.059 144 A CA -0.744 51.227 52.037 -0.110 0.000 0.705 144 A CB 1.015 19.970 19.000 -0.075 0.000 1.279 144 A HN -0.202 nan 8.150 nan 0.000 0.404 145 P HA 0.462 nan 4.420 nan 0.000 0.278 145 P C -0.327 176.680 177.300 -0.489 0.000 1.258 145 P CA 0.086 62.969 63.100 -0.362 0.000 0.811 145 P CB 1.171 32.605 31.700 -0.443 0.000 1.063 146 T N 1.566 115.850 114.554 -0.450 0.000 2.867 146 T HA 0.439 4.789 4.350 -0.000 0.000 0.282 146 T C -0.460 173.948 174.700 -0.487 0.000 1.000 146 T CA 0.175 62.078 62.100 -0.329 0.000 1.042 146 T CB 0.114 68.876 68.868 -0.178 0.000 0.973 146 T HN 0.189 nan 8.240 nan 0.000 0.465 147 Y N 0.892 121.161 120.300 -0.053 0.000 2.534 147 Y HA 0.576 5.126 4.550 -0.000 0.000 0.329 147 Y C 0.456 176.321 175.900 -0.058 0.000 1.154 147 Y CA -1.279 56.792 58.100 -0.049 0.000 1.192 147 Y CB 0.871 39.307 38.460 -0.041 0.000 1.275 147 Y HN 0.355 nan 8.280 nan 0.000 0.491 148 L N 0.896 122.185 121.223 0.110 0.000 2.439 148 L HA 0.662 5.002 4.340 -0.000 0.000 0.261 148 L C 0.659 177.541 176.870 0.019 0.000 1.153 148 L CA 0.056 54.908 54.840 0.021 0.000 0.808 148 L CB 0.656 42.720 42.059 0.009 0.000 1.126 148 L HN 0.922 nan 8.230 nan 0.000 0.460 149 G N 0.973 109.745 108.800 -0.047 0.000 2.894 149 G HA2 0.485 4.445 3.960 -0.000 0.000 0.164 149 G HA3 0.485 4.445 3.960 -0.000 0.000 0.164 149 G C -1.479 173.367 174.900 -0.090 0.000 1.180 149 G CA -0.317 44.752 45.100 -0.052 0.000 0.997 149 G HN 0.529 nan 8.290 nan 0.000 0.572 150 E N -1.081 119.060 120.200 -0.099 0.000 2.408 150 E HA 0.441 4.791 4.350 -0.000 0.000 0.275 150 E C -0.222 176.322 176.600 -0.092 0.000 0.935 150 E CA -0.829 55.524 56.400 -0.077 0.000 0.775 150 E CB 2.499 32.206 29.700 0.011 0.000 1.277 150 E HN 0.184 nan 8.360 nan 0.000 0.455 151 F N 0.738 120.702 119.950 0.022 0.000 2.259 151 F HA -0.133 4.394 4.527 -0.001 0.000 0.298 151 F C 2.456 178.267 175.800 0.020 0.000 1.088 151 F CA 1.341 59.354 58.000 0.022 0.000 1.358 151 F CB 0.089 39.101 39.000 0.021 0.000 1.040 151 F HN 0.383 nan 8.300 nan 0.000 0.505 152 S N 0.045 115.864 115.700 0.197 0.000 2.489 152 S HA 0.004 4.474 4.470 -0.000 0.000 0.228 152 S C 0.799 175.444 174.600 0.075 0.000 0.995 152 S CA -0.000 58.271 58.200 0.118 0.000 0.934 152 S CB -1.016 62.239 63.200 0.091 0.000 0.771 152 S HN 0.170 nan 8.310 nan 0.000 0.522 153 L N 3.111 124.368 121.223 0.058 0.000 2.640 153 L HA 0.061 4.401 4.340 -0.000 0.000 0.280 153 L C 0.773 177.666 176.870 0.038 0.000 1.229 153 L CA -0.073 54.787 54.840 0.035 0.000 0.919 153 L CB 0.024 42.093 42.059 0.017 0.000 1.168 153 L HN 0.169 nan 8.230 nan 0.000 0.496 154 R N 2.845 123.364 120.500 0.031 0.000 2.537 154 R HA 0.026 4.366 4.340 -0.000 0.000 0.280 154 R C 1.278 177.594 176.300 0.026 0.000 1.058 154 R CA 0.422 56.539 56.100 0.029 0.000 1.057 154 R CB 0.682 30.996 30.300 0.023 0.000 0.973 154 R HN 0.835 nan 8.270 nan 0.000 0.438 155 G N 2.518 111.335 108.800 0.028 0.000 2.470 155 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.220 155 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.220 155 G C 1.364 176.277 174.900 0.021 0.000 1.121 155 G CA 0.537 45.653 45.100 0.026 0.000 0.766 155 G HN 0.565 nan 8.290 nan 0.000 0.553 156 K N 0.329 120.740 120.400 0.018 0.000 1.991 156 K HA -0.065 4.255 4.320 -0.000 0.000 0.207 156 K C 2.385 178.993 176.600 0.013 0.000 1.045 156 K CA 1.488 57.784 56.287 0.015 0.000 0.937 156 K CB -0.111 32.397 32.500 0.013 0.000 0.720 156 K HN 0.135 nan 8.250 nan 0.000 0.438 157 E N 1.230 121.437 120.200 0.012 0.000 2.118 157 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 157 E C 1.971 178.576 176.600 0.009 0.000 0.992 157 E CA 1.145 57.550 56.400 0.009 0.000 0.804 157 E CB -0.207 29.498 29.700 0.007 0.000 0.741 157 E HN 0.294 nan 8.360 nan 0.000 0.458 158 L N 0.162 121.393 121.223 0.012 0.000 1.989 158 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 158 L C 2.668 179.549 176.870 0.018 0.000 1.071 158 L CA 1.681 56.529 54.840 0.014 0.000 0.749 158 L CB -0.398 41.672 42.059 0.019 0.000 0.890 158 L HN 0.109 nan 8.230 nan 0.000 0.431 159 R N 0.478 120.990 120.500 0.020 0.000 2.091 159 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 159 R C 2.049 178.361 176.300 0.019 0.000 1.136 159 R CA 1.623 57.736 56.100 0.022 0.000 0.959 159 R CB -0.108 30.204 30.300 0.020 0.000 0.856 159 R HN 0.428 nan 8.270 nan 0.000 0.437 160 E N -0.311 119.897 120.200 0.014 0.000 2.333 160 E HA -0.132 4.218 4.350 -0.000 0.000 0.198 160 E C 0.634 177.239 176.600 0.010 0.000 1.007 160 E CA 0.618 57.025 56.400 0.011 0.000 0.845 160 E CB 0.003 29.707 29.700 0.008 0.000 0.766 160 E HN 0.438 nan 8.360 nan 0.000 0.507 161 N N -0.089 118.617 118.700 0.010 0.000 2.204 161 N HA 0.053 4.793 4.740 -0.000 0.000 0.219 161 N C 0.308 175.826 175.510 0.013 0.000 1.151 161 N CA 0.470 53.523 53.050 0.005 0.000 0.867 161 N CB 1.519 40.004 38.487 -0.004 0.000 1.043 161 N HN 0.135 nan 8.380 nan 0.000 0.516 162 G N 1.762 110.576 108.800 0.024 0.000 2.338 162 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.296 162 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.296 162 G C -0.262 174.669 174.900 0.051 0.000 1.040 162 G CA 0.097 45.221 45.100 0.040 0.000 1.004 162 G HN 0.224 nan 8.290 nan 0.000 0.509 163 I N -0.084 120.513 120.570 0.045 0.000 2.509 163 I HA 0.413 4.583 4.170 -0.000 0.000 0.293 163 I C -0.427 175.728 176.117 0.063 0.000 1.020 163 I CA -1.448 59.883 61.300 0.053 0.000 1.088 163 I CB 1.864 39.879 38.000 0.025 0.000 1.267 163 I HN 0.020 nan 8.210 nan 0.000 0.430 164 N N 4.800 123.554 118.700 0.089 0.000 2.405 164 N HA 0.455 5.194 4.740 -0.000 0.000 0.299 164 N C -0.446 175.106 175.510 0.069 0.000 1.075 164 N CA -0.623 52.478 53.050 0.086 0.000 0.884 164 N CB 2.307 40.873 38.487 0.131 0.000 1.194 164 N HN 0.466 nan 8.380 nan 0.000 0.491 165 R N 1.668 122.198 120.500 0.050 0.000 2.393 165 R HA 0.556 4.896 4.340 -0.000 0.000 0.310 165 R C -0.853 175.468 176.300 0.034 0.000 0.968 165 R CA -0.432 55.687 56.100 0.031 0.000 0.867 165 R CB 0.610 30.925 30.300 0.026 0.000 1.124 165 R HN 0.584 nan 8.270 nan 0.000 0.450 166 I N 5.517 126.093 120.570 0.011 0.000 2.623 166 I HA 0.252 4.422 4.170 -0.000 0.000 0.275 166 I C 0.737 176.834 176.117 -0.033 0.000 1.108 166 I CA -0.220 61.091 61.300 0.018 0.000 1.120 166 I CB 1.451 39.466 38.000 0.025 0.000 1.249 166 I HN 1.072 nan 8.210 nan 0.000 0.500 167 G N 5.566 114.372 108.800 0.010 0.000 2.543 167 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.286 167 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.286 167 G C 0.401 174.868 174.900 -0.722 0.000 1.153 167 G CA 0.647 45.702 45.100 -0.074 0.000 0.968 167 G HN 0.779 nan 8.290 nan 0.000 0.544 168 N N 1.274 119.284 118.700 -1.150 0.000 2.321 168 N HA 0.371 5.111 4.740 -0.000 0.000 0.242 168 N C 0.324 175.610 175.510 -0.373 0.000 1.141 168 N CA 0.081 52.575 53.050 -0.925 0.000 0.864 168 N CB -0.010 37.825 38.487 -1.086 0.000 1.100 168 N HN 0.669 nan 8.380 nan 0.000 0.510 169 L N -0.176 120.901 121.223 -0.244 0.000 2.313 169 L HA 0.622 4.962 4.340 -0.000 0.000 0.268 169 L C -0.420 176.424 176.870 -0.043 0.000 1.010 169 L CA -1.137 53.640 54.840 -0.105 0.000 0.814 169 L CB 1.796 43.809 42.059 -0.077 0.000 1.304 169 L HN -0.094 nan 8.230 nan 0.000 0.441 170 L N 1.466 122.705 121.223 0.026 0.000 2.408 170 L HA 0.627 4.967 4.340 -0.000 0.000 0.268 170 L C -1.139 175.805 176.870 0.123 0.000 0.986 170 L CA -0.688 54.195 54.840 0.072 0.000 0.820 170 L CB 2.454 44.560 42.059 0.079 0.000 1.303 170 L HN 0.187 nan 8.230 nan 0.000 0.411 171 V N 3.263 123.244 119.914 0.111 0.000 2.443 171 V HA 0.389 4.508 4.120 -0.000 0.000 0.293 171 V C -2.379 173.798 176.094 0.138 0.000 1.021 171 V CA -1.696 60.671 62.300 0.112 0.000 0.848 171 V CB 1.969 33.851 31.823 0.098 0.000 0.998 171 V HN 0.533 nan 8.190 nan 0.000 0.424 172 P HA 0.266 nan 4.420 nan 0.000 0.275 172 P C 0.755 178.141 177.300 0.143 0.000 1.227 172 P CA -0.021 63.146 63.100 0.112 0.000 0.781 172 P CB 0.578 32.338 31.700 0.099 0.000 0.906 173 N N 1.612 120.409 118.700 0.162 0.000 2.094 173 N HA -0.274 4.466 4.740 -0.000 0.000 0.191 173 N C 1.508 177.139 175.510 0.203 0.000 1.023 173 N CA 0.880 54.064 53.050 0.224 0.000 0.857 173 N CB -0.140 38.434 38.487 0.144 0.000 1.013 173 N HN 0.557 nan 8.380 nan 0.000 0.426 174 E N 1.754 122.027 120.200 0.120 0.000 2.171 174 E HA -0.209 4.140 4.350 -0.000 0.000 0.197 174 E C 1.275 177.920 176.600 0.075 0.000 0.997 174 E CA 1.472 57.928 56.400 0.093 0.000 0.810 174 E CB -0.240 29.498 29.700 0.063 0.000 0.738 174 E HN 0.272 nan 8.360 nan 0.000 0.467 175 N N -0.766 117.942 118.700 0.013 0.000 2.061 175 N HA -0.191 4.549 4.740 -0.000 0.000 0.193 175 N C 1.410 176.838 175.510 -0.137 0.000 1.030 175 N CA 1.688 54.656 53.050 -0.137 0.000 0.856 175 N CB -0.504 37.788 38.487 -0.325 0.000 1.023 175 N HN 0.333 nan 8.380 nan 0.000 0.424 176 Y N -0.086 120.290 120.300 0.126 0.000 2.395 176 Y HA -0.015 4.535 4.550 -0.000 0.000 0.293 176 Y C 2.390 178.437 175.900 0.246 0.000 1.123 176 Y CA 0.160 58.392 58.100 0.220 0.000 1.227 176 Y CB -0.525 38.045 38.460 0.183 0.000 1.012 176 Y HN 0.110 nan 8.280 nan 0.000 0.552 177 C N 0.343 119.811 119.300 0.279 0.000 2.442 177 C HA -0.184 4.276 4.460 -0.000 0.000 0.279 177 C C 2.628 177.725 174.990 0.178 0.000 1.237 177 C CA 1.059 60.191 59.018 0.190 0.000 1.722 177 C CB -0.842 26.973 27.740 0.126 0.000 2.056 177 C HN 0.507 nan 8.230 nan 0.000 0.469 178 K N 0.183 120.677 120.400 0.157 0.000 2.020 178 K HA -0.233 4.087 4.320 -0.000 0.000 0.212 178 K C 1.854 178.596 176.600 0.236 0.000 1.050 178 K CA 1.860 58.236 56.287 0.150 0.000 0.929 178 K CB -0.612 31.945 32.500 0.095 0.000 0.714 178 K HN 0.457 nan 8.250 nan 0.000 0.443 179 F N 2.627 122.634 119.950 0.096 0.000 2.120 179 F HA -0.262 4.264 4.527 -0.001 0.000 0.300 179 F C 2.360 178.316 175.800 0.259 0.000 1.095 179 F CA 1.809 59.906 58.000 0.161 0.000 1.249 179 F CB -0.374 38.704 39.000 0.129 0.000 0.995 179 F HN 0.155 nan 8.300 nan 0.000 0.480 180 E N -0.100 120.181 120.200 0.136 0.000 2.031 180 E HA -0.243 4.106 4.350 -0.000 0.000 0.193 180 E C 1.889 178.490 176.600 0.002 0.000 0.994 180 E CA 1.706 58.117 56.400 0.018 0.000 0.800 180 E CB -0.254 29.507 29.700 0.102 0.000 0.752 180 E HN 0.382 nan 8.360 nan 0.000 0.447 181 D N -0.025 120.416 120.400 0.068 0.000 2.123 181 D HA -0.195 4.444 4.640 -0.000 0.000 0.196 181 D C 1.464 177.795 176.300 0.052 0.000 0.992 181 D CA 1.106 55.140 54.000 0.056 0.000 0.833 181 D CB -0.639 40.211 40.800 0.083 0.000 0.954 181 D HN 0.417 nan 8.370 nan 0.000 0.455 182 W N 1.058 122.314 121.300 -0.074 0.000 2.379 182 W HA -0.094 4.565 4.660 -0.001 0.000 0.307 182 W C 2.063 178.491 176.519 -0.152 0.000 1.200 182 W CA 0.741 58.037 57.345 -0.082 0.000 1.297 182 W CB -0.453 28.988 29.460 -0.032 0.000 1.140 182 W HN -0.048 nan 8.180 nan 0.000 0.507 183 L N 0.692 121.796 121.223 -0.199 0.000 1.973 183 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 183 L C 2.432 179.039 176.870 -0.438 0.000 1.073 183 L CA 2.174 56.722 54.840 -0.487 0.000 0.746 183 L CB -1.395 40.353 42.059 -0.519 0.000 0.891 183 L HN -0.040 nan 8.230 nan 0.000 0.433 184 M N 0.290 119.730 119.600 -0.266 0.000 2.270 184 M HA -0.242 4.238 4.480 -0.000 0.000 0.254 184 M C -0.012 176.171 176.300 -0.195 0.000 1.072 184 M CA 2.834 58.035 55.300 -0.165 0.000 1.077 184 M CB -2.914 29.672 32.600 -0.024 0.000 1.288 184 M HN 0.248 nan 8.290 nan 0.000 0.424 185 P HA -0.133 nan 4.420 nan 0.000 0.216 185 P C 1.898 179.046 177.300 -0.252 0.000 1.150 185 P CA 1.587 64.578 63.100 -0.183 0.000 0.837 185 P CB -0.289 31.303 31.700 -0.179 0.000 0.786 186 I N -0.670 119.664 120.570 -0.393 0.000 2.286 186 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 186 I C 2.597 178.480 176.117 -0.389 0.000 1.115 186 I CA 1.222 62.272 61.300 -0.417 0.000 1.392 186 I CB -0.614 37.029 38.000 -0.595 0.000 1.065 186 I HN -0.134 nan 8.210 nan 0.000 0.418 187 L N 0.094 121.034 121.223 -0.472 0.000 2.201 187 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 187 L C 2.057 178.664 176.870 -0.439 0.000 1.105 187 L CA 0.972 55.439 54.840 -0.623 0.000 0.775 187 L CB -0.614 40.808 42.059 -1.062 0.000 0.913 187 L HN 0.265 nan 8.230 nan 0.000 0.440 188 D N -0.466 119.814 120.400 -0.200 0.000 2.117 188 D HA -0.158 4.481 4.640 -0.000 0.000 0.198 188 D C 2.339 178.621 176.300 -0.031 0.000 0.982 188 D CA 0.917 54.934 54.000 0.028 0.000 0.828 188 D CB -0.040 40.787 40.800 0.044 0.000 0.967 188 D HN 0.244 nan 8.370 nan 0.000 0.464 189 Q N 0.123 119.871 119.800 -0.087 0.000 2.061 189 Q HA -0.075 4.265 4.340 -0.000 0.000 0.204 189 Q C 2.380 178.382 176.000 0.003 0.000 0.984 189 Q CA 0.939 56.715 55.803 -0.045 0.000 0.846 189 Q CB -0.427 28.267 28.738 -0.073 0.000 0.902 189 Q HN 0.419 nan 8.270 nan 0.000 0.421 190 M N -0.275 119.260 119.600 -0.107 0.000 2.117 190 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 190 M C 2.265 178.612 176.300 0.077 0.000 1.065 190 M CA 1.068 56.298 55.300 -0.117 0.000 1.114 190 M CB -0.250 31.891 32.600 -0.764 0.000 1.361 190 M HN -0.020 nan 8.290 nan 0.000 0.408 191 V N 0.339 120.247 119.914 -0.011 0.000 2.358 191 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 191 V C 2.343 178.507 176.094 0.117 0.000 1.047 191 V CA 1.910 64.255 62.300 0.074 0.000 1.035 191 V CB -0.656 31.219 31.823 0.086 0.000 0.658 191 V HN 0.554 nan 8.190 nan 0.000 0.452 192 M N 0.378 120.032 119.600 0.089 0.000 2.084 192 M HA -0.254 4.226 4.480 -0.000 0.000 0.259 192 M C 2.255 178.620 176.300 0.109 0.000 1.072 192 M CA 2.239 57.586 55.300 0.078 0.000 1.107 192 M CB -0.422 32.209 32.600 0.052 0.000 1.299 192 M HN 0.315 nan 8.290 nan 0.000 0.413 193 E N -0.107 120.183 120.200 0.149 0.000 2.301 193 E HA -0.326 4.023 4.350 -0.000 0.000 0.202 193 E C 1.964 178.653 176.600 0.148 0.000 1.017 193 E CA 1.855 58.351 56.400 0.159 0.000 0.831 193 E CB -0.340 29.514 29.700 0.257 0.000 0.742 193 E HN 0.688 nan 8.360 nan 0.000 0.491 194 Q N 0.473 120.422 119.800 0.248 0.000 2.062 194 Q HA -0.126 4.214 4.340 -0.000 0.000 0.196 194 Q C 1.750 177.802 176.000 0.086 0.000 0.967 194 Q CA 1.113 57.032 55.803 0.194 0.000 0.832 194 Q CB 0.198 29.131 28.738 0.326 0.000 0.899 194 Q HN 0.195 nan 8.270 nan 0.000 0.442 195 N N -0.107 118.644 118.700 0.085 0.000 2.290 195 N HA -0.084 4.655 4.740 -0.000 0.000 0.179 195 N C 1.925 177.453 175.510 0.030 0.000 1.016 195 N CA 1.865 54.944 53.050 0.049 0.000 0.871 195 N CB -0.134 38.380 38.487 0.045 0.000 0.987 195 N HN 0.476 nan 8.380 nan 0.000 0.431 196 T N -1.600 112.974 114.554 0.033 0.000 2.976 196 T HA 0.149 4.499 4.350 -0.000 0.000 0.257 196 T C 1.374 176.079 174.700 0.008 0.000 1.051 196 T CA 0.567 62.678 62.100 0.019 0.000 1.141 196 T CB -0.021 68.860 68.868 0.021 0.000 0.881 196 T HN 0.084 nan 8.240 nan 0.000 0.461 197 E N 0.707 120.911 120.200 0.006 0.000 2.501 197 E HA 0.390 4.740 4.350 -0.000 0.000 0.201 197 E C 1.170 177.745 176.600 -0.042 0.000 1.016 197 E CA -0.032 56.358 56.400 -0.016 0.000 0.920 197 E CB 0.257 29.948 29.700 -0.016 0.000 1.023 197 E HN 0.625 nan 8.360 nan 0.000 0.474 198 G N 1.592 110.372 108.800 -0.033 0.000 2.203 198 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.263 198 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.263 198 G C 0.505 175.337 174.900 -0.113 0.000 1.012 198 G CA 0.348 45.417 45.100 -0.052 0.000 0.749 198 G HN 0.184 nan 8.290 nan 0.000 0.512 199 V N -0.391 119.412 119.914 -0.185 0.000 2.872 199 V HA 0.230 4.350 4.120 -0.000 0.000 0.307 199 V C 0.951 176.810 176.094 -0.392 0.000 1.072 199 V CA 0.599 62.655 62.300 -0.405 0.000 1.148 199 V CB 1.228 32.596 31.823 -0.758 0.000 0.954 199 V HN 0.354 nan 8.190 nan 0.000 0.490 200 K N 3.998 124.162 120.400 -0.393 0.000 2.484 200 K HA 0.260 4.580 4.320 -0.000 0.000 0.226 200 K C -0.938 175.554 176.600 -0.182 0.000 1.031 200 K CA -0.251 55.918 56.287 -0.197 0.000 1.026 200 K CB 0.697 33.139 32.500 -0.096 0.000 1.412 200 K HN 0.611 nan 8.250 nan 0.000 0.492 201 W N 2.008 123.314 121.300 0.009 0.000 2.170 201 W HA -0.000 4.660 4.660 0.001 0.000 0.342 201 W C 1.183 177.713 176.519 0.018 0.000 1.294 201 W CA 0.366 57.716 57.345 0.008 0.000 1.246 201 W CB 0.585 30.044 29.460 -0.003 0.000 1.156 201 W HN 0.423 nan 8.180 nan 0.000 0.572 202 T N -0.769 113.982 114.554 0.328 0.000 2.816 202 T HA 0.356 4.706 4.350 -0.000 0.000 0.299 202 T C -2.400 172.413 174.700 0.189 0.000 1.230 202 T CA -1.962 60.263 62.100 0.208 0.000 1.007 202 T CB 1.973 70.942 68.868 0.169 0.000 1.289 202 T HN -0.033 nan 8.240 nan 0.000 0.508 203 P HA -0.188 nan 4.420 nan 0.000 0.213 203 P C 2.060 179.386 177.300 0.044 0.000 1.170 203 P CA 2.370 65.514 63.100 0.075 0.000 0.902 203 P CB -0.163 31.579 31.700 0.070 0.000 0.789 204 S N -0.221 115.493 115.700 0.023 0.000 2.374 204 S HA -0.243 4.226 4.470 -0.000 0.000 0.227 204 S C 1.835 176.429 174.600 -0.011 0.000 1.037 204 S CA 1.547 59.676 58.200 -0.117 0.000 1.024 204 S CB -1.218 61.784 63.200 -0.330 0.000 0.861 204 S HN 0.163 nan 8.310 nan 0.000 0.456 205 K N 0.698 121.159 120.400 0.101 0.000 2.057 205 K HA 0.047 4.367 4.320 -0.000 0.000 0.206 205 K C 2.383 179.173 176.600 0.317 0.000 1.050 205 K CA 1.534 57.939 56.287 0.195 0.000 0.935 205 K CB -0.324 32.307 32.500 0.219 0.000 0.715 205 K HN 0.494 nan 8.250 nan 0.000 0.439 206 M N 0.964 120.730 119.600 0.278 0.000 2.175 206 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 206 M C 1.797 178.117 176.300 0.034 0.000 1.063 206 M CA 1.545 56.900 55.300 0.091 0.000 1.119 206 M CB 0.014 32.579 32.600 -0.058 0.000 1.377 206 M HN 0.066 nan 8.290 nan 0.000 0.415 207 I N 0.466 121.042 120.570 0.010 0.000 2.394 207 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 207 I C 2.630 178.765 176.117 0.029 0.000 1.136 207 I CA 1.029 62.301 61.300 -0.048 0.000 1.425 207 I CB -0.681 37.232 38.000 -0.144 0.000 1.079 207 I HN 0.388 nan 8.210 nan 0.000 0.425 208 A N 0.956 123.812 122.820 0.059 0.000 1.898 208 A HA -0.220 4.099 4.320 -0.000 0.000 0.216 208 A C 2.348 179.997 177.584 0.109 0.000 1.181 208 A CA 1.659 53.742 52.037 0.078 0.000 0.620 208 A CB -0.442 18.597 19.000 0.066 0.000 0.819 208 A HN 0.280 nan 8.150 nan 0.000 0.442 209 R N 0.444 121.028 120.500 0.139 0.000 2.073 209 R HA -0.008 4.331 4.340 -0.000 0.000 0.234 209 R C 1.838 178.211 176.300 0.121 0.000 1.134 209 R CA 1.817 58.001 56.100 0.141 0.000 0.952 209 R CB -1.109 29.295 30.300 0.173 0.000 0.850 209 R HN 0.488 nan 8.270 nan 0.000 0.433 210 L N -0.457 120.840 121.223 0.124 0.000 2.079 210 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 210 L C 2.393 179.460 176.870 0.328 0.000 1.081 210 L CA 1.568 56.559 54.840 0.251 0.000 0.752 210 L CB -0.917 41.290 42.059 0.247 0.000 0.896 210 L HN 0.496 nan 8.230 nan 0.000 0.433 211 G N -0.259 108.686 108.800 0.242 0.000 2.422 211 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.218 211 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.218 211 G C 1.704 176.757 174.900 0.256 0.000 1.140 211 G CA 0.565 45.821 45.100 0.261 0.000 0.775 211 G HN 0.281 nan 8.290 nan 0.000 0.545 212 K N 0.222 120.739 120.400 0.195 0.000 2.025 212 K HA -0.074 4.245 4.320 -0.000 0.000 0.207 212 K C 2.346 179.059 176.600 0.187 0.000 1.049 212 K CA 1.180 57.572 56.287 0.174 0.000 0.933 212 K CB -0.069 32.498 32.500 0.110 0.000 0.714 212 K HN 0.095 nan 8.250 nan 0.000 0.438 213 E N 0.880 121.207 120.200 0.211 0.000 2.077 213 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 213 E C 1.992 178.860 176.600 0.447 0.000 0.989 213 E CA 0.856 57.409 56.400 0.256 0.000 0.800 213 E CB -0.251 29.552 29.700 0.172 0.000 0.746 213 E HN 0.313 nan 8.360 nan 0.000 0.452 214 I N 1.873 122.727 120.570 0.473 0.000 2.361 214 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 214 I C 0.443 176.565 176.117 0.010 0.000 1.133 214 I CA 0.756 62.172 61.300 0.193 0.000 1.413 214 I CB -0.471 37.511 38.000 -0.030 0.000 1.073 214 I HN 0.091 nan 8.210 nan 0.000 0.424 215 N N 1.801 120.484 118.700 -0.028 0.000 2.702 215 N HA -0.282 4.458 4.740 -0.000 0.000 0.255 215 N C -0.553 174.610 175.510 -0.579 0.000 0.983 215 N CA 0.702 53.561 53.050 -0.319 0.000 0.768 215 N CB -1.287 37.117 38.487 -0.137 0.000 0.918 215 N HN 0.550 nan 8.380 nan 0.000 0.540 216 N N -0.332 117.993 118.700 -0.626 0.000 2.296 216 N HA 0.364 5.104 4.740 -0.000 0.000 0.294 216 N C -2.175 173.007 175.510 -0.548 0.000 1.033 216 N CA -1.876 50.883 53.050 -0.486 0.000 0.839 216 N CB 1.776 40.117 38.487 -0.243 0.000 1.395 216 N HN -0.057 nan 8.380 nan 0.000 0.479 217 P HA -0.007 nan 4.420 nan 0.000 0.234 217 P C 0.081 177.551 177.300 0.285 0.000 1.167 217 P CA 0.974 64.040 63.100 -0.057 0.000 0.763 217 P CB 0.479 32.227 31.700 0.080 0.000 0.835 218 E N -0.312 119.944 120.200 0.093 0.000 2.478 218 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 218 E C 0.702 177.357 176.600 0.092 0.000 1.045 218 E CA 0.009 56.470 56.400 0.101 0.000 0.868 218 E CB 0.091 29.797 29.700 0.009 0.000 0.885 218 E HN 0.096 nan 8.360 nan 0.000 0.505 219 S N 0.714 116.472 115.700 0.097 0.000 2.489 219 S HA 0.114 4.583 4.470 -0.000 0.000 0.277 219 S C 1.318 175.998 174.600 0.134 0.000 1.230 219 S CA -0.562 57.687 58.200 0.080 0.000 1.053 219 S CB 1.376 64.618 63.200 0.070 0.000 0.955 219 S HN -0.066 nan 8.310 nan 0.000 0.488 220 V N 6.032 125.903 119.914 -0.072 0.000 2.287 220 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 220 V C 1.559 177.476 176.094 -0.295 0.000 1.053 220 V CA 1.932 64.073 62.300 -0.264 0.000 1.027 220 V CB -1.030 30.390 31.823 -0.671 0.000 0.646 220 V HN 0.976 nan 8.190 nan 0.000 0.447 221 Y N -1.214 119.155 120.300 0.114 0.000 2.439 221 Y HA -0.152 4.398 4.550 -0.000 0.000 0.292 221 Y C 2.276 178.204 175.900 0.047 0.000 1.130 221 Y CA 0.987 59.134 58.100 0.079 0.000 1.254 221 Y CB -0.955 37.552 38.460 0.078 0.000 1.000 221 Y HN 0.402 nan 8.280 nan 0.000 0.554 222 Y N -1.122 119.194 120.300 0.027 0.000 2.114 222 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 222 Y C 1.777 177.567 175.900 -0.183 0.000 1.143 222 Y CA 1.093 59.118 58.100 -0.124 0.000 1.135 222 Y CB -1.020 37.268 38.460 -0.287 0.000 0.980 222 Y HN 0.113 nan 8.280 nan 0.000 0.499 223 W N 0.475 121.492 121.300 -0.472 0.000 2.358 223 W HA -0.163 4.496 4.660 -0.000 0.000 0.303 223 W C 2.797 179.090 176.519 -0.377 0.000 1.208 223 W CA 1.924 58.949 57.345 -0.533 0.000 1.274 223 W CB -0.735 28.541 29.460 -0.307 0.000 1.138 223 W HN 0.214 nan 8.180 nan 0.000 0.515 224 A N 0.985 123.810 122.820 0.008 0.000 1.873 224 A HA -0.372 3.948 4.320 -0.000 0.000 0.218 224 A C 1.853 179.401 177.584 -0.061 0.000 1.193 224 A CA 2.651 54.687 52.037 -0.001 0.000 0.629 224 A CB -1.170 17.878 19.000 0.079 0.000 0.826 224 A HN 0.489 nan 8.150 nan 0.000 0.447 225 Q N -0.241 119.501 119.800 -0.097 0.000 2.123 225 Q HA -0.063 4.277 4.340 -0.000 0.000 0.199 225 Q C 1.877 177.685 176.000 -0.319 0.000 0.966 225 Q CA 1.849 57.564 55.803 -0.147 0.000 0.845 225 Q CB -0.437 28.256 28.738 -0.074 0.000 0.907 225 Q HN 0.663 nan 8.270 nan 0.000 0.439 226 K N 0.459 120.629 120.400 -0.384 0.000 2.063 226 K HA -0.098 4.221 4.320 -0.000 0.000 0.208 226 K C 0.711 177.098 176.600 -0.354 0.000 1.048 226 K CA 1.466 57.503 56.287 -0.416 0.000 0.928 226 K CB -0.019 32.131 32.500 -0.582 0.000 0.713 226 K HN 0.261 nan 8.250 nan 0.000 0.442 227 N N 0.753 119.333 118.700 -0.201 0.000 2.314 227 N HA -0.034 4.706 4.740 -0.000 0.000 0.200 227 N C -0.838 174.662 175.510 -0.017 0.000 1.135 227 N CA 0.303 53.309 53.050 -0.073 0.000 0.835 227 N CB 0.096 38.583 38.487 0.000 0.000 0.989 227 N HN 0.239 nan 8.380 nan 0.000 0.478 228 H N -0.357 118.706 119.070 -0.012 0.000 2.692 228 H HA -0.160 4.396 4.556 -0.000 0.000 0.316 228 H C -0.309 175.013 175.328 -0.009 0.000 1.176 228 H CA 0.585 56.628 56.048 -0.009 0.000 1.142 228 H CB -1.884 27.876 29.762 -0.003 0.000 1.475 228 H HN 0.312 nan 8.280 nan 0.000 0.423 229 I N 2.973 123.568 120.570 0.042 0.000 2.359 229 I HA 0.182 4.352 4.170 -0.000 0.000 0.284 229 I C -1.756 174.362 176.117 0.002 0.000 1.018 229 I CA -1.613 59.701 61.300 0.023 0.000 1.173 229 I CB 1.768 39.770 38.000 0.003 0.000 1.326 229 I HN -0.099 nan 8.210 nan 0.000 0.462 230 P HA 0.082 nan 4.420 nan 0.000 0.268 230 P C -0.708 176.435 177.300 -0.262 0.000 1.205 230 P CA -0.001 62.991 63.100 -0.179 0.000 0.771 230 P CB 1.521 33.112 31.700 -0.180 0.000 0.858 231 V N 4.203 123.891 119.914 -0.376 0.000 2.448 231 V HA 0.382 4.502 4.120 -0.000 0.000 0.295 231 V C -0.161 175.639 176.094 -0.490 0.000 1.025 231 V CA -0.372 61.789 62.300 -0.231 0.000 0.859 231 V CB 0.943 32.771 31.823 0.008 0.000 0.988 231 V HN 0.351 nan 8.190 nan 0.000 0.431 232 F N 2.200 122.204 119.950 0.090 0.000 2.469 232 F HA 0.698 5.224 4.527 -0.000 0.000 0.332 232 F C 0.571 176.369 175.800 -0.003 0.000 1.103 232 F CA -0.520 57.529 58.000 0.082 0.000 0.979 232 F CB 2.187 41.298 39.000 0.185 0.000 1.137 232 F HN 0.391 nan 8.300 nan 0.000 0.463 233 S N 4.113 119.891 115.700 0.130 0.000 2.479 233 S HA 0.295 4.765 4.470 -0.000 0.000 0.169 233 S C -2.094 172.488 174.600 -0.029 0.000 1.181 233 S CA -1.010 57.184 58.200 -0.010 0.000 1.169 233 S CB 0.494 63.667 63.200 -0.046 0.000 1.384 233 S HN 0.261 nan 8.310 nan 0.000 0.412 234 P HA -0.053 nan 4.420 nan 0.000 0.216 234 P C 0.414 177.679 177.300 -0.059 0.000 1.157 234 P CA 1.101 64.144 63.100 -0.095 0.000 0.880 234 P CB 0.136 31.697 31.700 -0.232 0.000 0.791 235 A N -0.979 121.795 122.820 -0.078 0.000 3.175 235 A HA 0.256 4.576 4.320 -0.000 0.000 0.289 235 A C 1.058 178.615 177.584 -0.045 0.000 1.429 235 A CA -0.354 51.650 52.037 -0.055 0.000 1.155 235 A CB -1.033 17.929 19.000 -0.064 0.000 1.169 235 A HN 0.025 nan 8.150 nan 0.000 0.574 236 L N 1.738 122.943 121.223 -0.031 0.000 2.291 236 L HA -0.040 4.300 4.340 -0.000 0.000 0.214 236 L C 2.502 179.362 176.870 -0.017 0.000 1.120 236 L CA 2.679 57.504 54.840 -0.025 0.000 0.799 236 L CB -0.391 41.657 42.059 -0.017 0.000 0.925 236 L HN 0.656 nan 8.230 nan 0.000 0.446 237 T N -4.402 110.140 114.554 -0.021 0.000 3.163 237 T HA -0.084 4.266 4.350 -0.000 0.000 0.260 237 T C 0.979 175.655 174.700 -0.040 0.000 1.156 237 T CA 0.534 62.619 62.100 -0.024 0.000 1.072 237 T CB -0.577 68.273 68.868 -0.029 0.000 0.937 237 T HN 0.249 nan 8.240 nan 0.000 0.528 238 D N 1.297 121.675 120.400 -0.038 0.000 3.057 238 D HA 0.505 5.145 4.640 -0.000 0.000 0.246 238 D C 0.478 176.759 176.300 -0.032 0.000 1.238 238 D CA 0.032 54.005 54.000 -0.045 0.000 0.949 238 D CB -0.478 40.294 40.800 -0.046 0.000 1.086 238 D HN 0.612 nan 8.370 nan 0.000 0.487 239 G N -1.229 107.556 108.800 -0.024 0.000 2.490 239 G HA2 0.141 4.101 3.960 -0.000 0.000 0.308 239 G HA3 0.141 4.101 3.960 -0.000 0.000 0.308 239 G C 0.448 175.361 174.900 0.022 0.000 1.286 239 G CA -0.012 45.086 45.100 -0.004 0.000 0.825 239 G HN -0.053 nan 8.290 nan 0.000 0.479 240 S N -1.106 114.629 115.700 0.057 0.000 2.383 240 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 240 S C 2.437 177.223 174.600 0.311 0.000 1.030 240 S CA 2.201 60.487 58.200 0.143 0.000 1.002 240 S CB -0.375 62.959 63.200 0.224 0.000 0.829 240 S HN 0.896 nan 8.310 nan 0.000 0.467 241 L N 1.730 123.140 121.223 0.312 0.000 2.083 241 L HA 0.168 4.508 4.340 -0.000 0.000 0.209 241 L C 2.262 179.225 176.870 0.154 0.000 1.083 241 L CA 2.193 57.233 54.840 0.333 0.000 0.752 241 L CB -1.361 40.851 42.059 0.256 0.000 0.899 241 L HN 0.350 nan 8.230 nan 0.000 0.433 242 G N -1.170 107.680 108.800 0.083 0.000 2.408 242 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 242 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 242 G C 1.236 176.142 174.900 0.010 0.000 1.150 242 G CA 0.730 45.843 45.100 0.022 0.000 0.776 242 G HN 0.418 nan 8.290 nan 0.000 0.542 243 D N 0.734 121.138 120.400 0.007 0.000 2.084 243 D HA -0.107 4.532 4.640 -0.000 0.000 0.194 243 D C 2.654 178.964 176.300 0.017 0.000 0.990 243 D CA 0.857 54.809 54.000 -0.080 0.000 0.826 243 D CB -0.236 40.592 40.800 0.048 0.000 0.971 243 D HN 0.132 nan 8.370 nan 0.000 0.453 244 M N 0.360 120.084 119.600 0.207 0.000 2.080 244 M HA -0.105 4.375 4.480 -0.000 0.000 0.260 244 M C 2.559 178.961 176.300 0.171 0.000 1.068 244 M CA 0.971 56.422 55.300 0.251 0.000 1.109 244 M CB -0.999 31.671 32.600 0.116 0.000 1.342 244 M HN 0.068 nan 8.290 nan 0.000 0.405 245 I N -0.634 119.987 120.570 0.084 0.000 2.208 245 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 245 I C 2.452 178.625 176.117 0.093 0.000 1.097 245 I CA 1.255 62.584 61.300 0.047 0.000 1.363 245 I CB -0.573 37.429 38.000 0.004 0.000 1.051 245 I HN 0.094 nan 8.210 nan 0.000 0.413 246 F N 1.806 121.695 119.950 -0.103 0.000 2.046 246 F HA -0.273 4.253 4.527 -0.002 0.000 0.297 246 F C 2.147 177.939 175.800 -0.014 0.000 1.123 246 F CA 1.603 59.507 58.000 -0.161 0.000 1.199 246 F CB -0.572 38.234 39.000 -0.323 0.000 0.972 246 F HN -0.127 nan 8.300 nan 0.000 0.474 247 F N 0.377 120.382 119.950 0.092 0.000 2.026 247 F HA -0.233 4.294 4.527 -0.000 0.000 0.296 247 F C 2.924 178.731 175.800 0.012 0.000 1.133 247 F CA 2.024 60.044 58.000 0.032 0.000 1.188 247 F CB -1.799 37.274 39.000 0.120 0.000 0.968 247 F HN 0.181 nan 8.300 nan 0.000 0.476 248 H N 0.662 119.834 119.070 0.170 0.000 2.400 248 H HA -0.211 4.345 4.556 -0.000 0.000 0.295 248 H C 2.280 177.580 175.328 -0.047 0.000 1.118 248 H CA 1.966 58.037 56.048 0.038 0.000 1.256 248 H CB -0.397 29.359 29.762 -0.011 0.000 1.365 248 H HN 0.342 nan 8.280 nan 0.000 0.502 249 S N -0.527 115.141 115.700 -0.052 0.000 2.493 249 S HA -0.163 4.307 4.470 -0.000 0.000 0.243 249 S C 1.741 176.094 174.600 -0.411 0.000 0.991 249 S CA 1.008 59.068 58.200 -0.234 0.000 0.957 249 S CB -0.641 62.365 63.200 -0.323 0.000 0.756 249 S HN 0.450 nan 8.310 nan 0.000 0.521 250 Y N 2.293 122.469 120.300 -0.207 0.000 2.389 250 Y HA 0.232 4.783 4.550 0.002 0.000 0.292 250 Y C 2.419 178.216 175.900 -0.173 0.000 1.117 250 Y CA 0.942 58.931 58.100 -0.185 0.000 1.195 250 Y CB -0.102 38.246 38.460 -0.187 0.000 1.076 250 Y HN 0.465 nan 8.280 nan 0.000 0.548 251 K N -0.775 119.578 120.400 -0.078 0.000 2.243 251 K HA -0.011 4.309 4.320 -0.000 0.000 0.201 251 K C 0.310 176.783 176.600 -0.213 0.000 1.051 251 K CA 1.320 57.529 56.287 -0.129 0.000 0.970 251 K CB 0.205 32.620 32.500 -0.143 0.000 0.755 251 K HN -0.034 nan 8.250 nan 0.000 0.465 252 N N 1.513 119.992 118.700 -0.369 0.000 2.726 252 N HA 0.247 4.986 4.740 -0.000 0.000 0.253 252 N C -2.913 172.470 175.510 -0.213 0.000 1.530 252 N CA -1.969 50.894 53.050 -0.312 0.000 0.772 252 N CB 1.140 39.373 38.487 -0.422 0.000 1.220 252 N HN 0.039 nan 8.380 nan 0.000 0.508 253 P HA 0.233 nan 4.420 nan 0.000 0.270 253 P C 0.785 178.056 177.300 -0.048 0.000 1.227 253 P CA 0.845 63.876 63.100 -0.115 0.000 0.788 253 P CB 1.032 32.661 31.700 -0.118 0.000 0.926 254 G N -0.537 108.239 108.800 -0.039 0.000 2.541 254 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.201 254 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.201 254 G C -0.141 174.771 174.900 0.021 0.000 1.026 254 G CA -0.093 45.006 45.100 -0.001 0.000 0.687 254 G HN 0.643 nan 8.290 nan 0.000 0.492 255 L N 2.181 123.417 121.223 0.022 0.000 2.593 255 L HA 0.473 4.812 4.340 -0.000 0.000 0.287 255 L C 0.185 177.074 176.870 0.032 0.000 1.243 255 L CA 0.477 55.329 54.840 0.020 0.000 0.890 255 L CB 0.925 42.960 42.059 -0.040 0.000 1.134 255 L HN 0.359 nan 8.230 nan 0.000 0.502 256 V N 6.709 126.672 119.914 0.082 0.000 2.638 256 V HA 0.416 4.536 4.120 -0.000 0.000 0.306 256 V C -0.332 175.839 176.094 0.127 0.000 1.052 256 V CA -0.651 61.701 62.300 0.087 0.000 0.885 256 V CB 1.846 33.722 31.823 0.088 0.000 0.999 256 V HN 0.568 nan 8.190 nan 0.000 0.424 257 L N 3.706 124.983 121.223 0.090 0.000 2.324 257 L HA 0.490 4.830 4.340 -0.000 0.000 0.274 257 L C -0.730 176.194 176.870 0.089 0.000 1.012 257 L CA -0.396 54.508 54.840 0.106 0.000 0.859 257 L CB 1.632 43.730 42.059 0.065 0.000 1.224 257 L HN 0.658 nan 8.230 nan 0.000 0.429 258 D N 3.231 123.694 120.400 0.104 0.000 2.277 258 D HA 0.214 4.854 4.640 -0.000 0.000 0.249 258 D C 0.963 177.318 176.300 0.091 0.000 1.134 258 D CA -0.318 53.732 54.000 0.083 0.000 0.863 258 D CB 1.246 42.091 40.800 0.075 0.000 1.143 258 D HN 0.524 nan 8.370 nan 0.000 0.458 259 I N 1.025 121.640 120.570 0.075 0.000 3.860 259 I HA 0.067 4.237 4.170 -0.000 0.000 0.319 259 I C 0.961 177.130 176.117 0.086 0.000 1.279 259 I CA -0.275 61.076 61.300 0.085 0.000 1.220 259 I CB 0.237 38.272 38.000 0.058 0.000 1.027 259 I HN 0.179 nan 8.210 nan 0.000 0.428 260 V N 1.676 121.631 119.914 0.069 0.000 2.323 260 V HA -0.193 3.926 4.120 -0.000 0.000 0.244 260 V C 2.702 178.835 176.094 0.064 0.000 1.041 260 V CA 2.218 64.552 62.300 0.057 0.000 1.025 260 V CB -0.651 31.197 31.823 0.043 0.000 0.656 260 V HN 0.438 nan 8.190 nan 0.000 0.451 261 E N 1.118 121.364 120.200 0.076 0.000 2.070 261 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 261 E C 1.731 178.405 176.600 0.124 0.000 1.004 261 E CA 1.982 58.434 56.400 0.087 0.000 0.805 261 E CB -0.527 29.224 29.700 0.086 0.000 0.744 261 E HN 0.582 nan 8.360 nan 0.000 0.451 262 D N -0.703 119.802 120.400 0.174 0.000 2.218 262 D HA -0.127 4.513 4.640 -0.000 0.000 0.204 262 D C 1.715 178.059 176.300 0.073 0.000 0.976 262 D CA 0.694 54.864 54.000 0.284 0.000 0.853 262 D CB -0.188 40.842 40.800 0.383 0.000 0.939 262 D HN 0.208 nan 8.370 nan 0.000 0.481 263 L N 0.648 121.896 121.223 0.042 0.000 2.023 263 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 263 L C 2.062 178.874 176.870 -0.096 0.000 1.073 263 L CA 1.613 56.424 54.840 -0.048 0.000 0.745 263 L CB -0.347 41.715 42.059 0.004 0.000 0.900 263 L HN -0.148 nan 8.230 nan 0.000 0.435 264 R N -0.612 119.876 120.500 -0.021 0.000 2.094 264 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 264 R C 2.296 178.592 176.300 -0.006 0.000 1.137 264 R CA 2.123 58.219 56.100 -0.007 0.000 0.943 264 R CB -0.823 29.496 30.300 0.033 0.000 0.850 264 R HN 0.393 nan 8.270 nan 0.000 0.433 265 L N 0.377 121.624 121.223 0.040 0.000 1.978 265 L HA -0.254 4.086 4.340 -0.000 0.000 0.218 265 L C 2.611 179.472 176.870 -0.015 0.000 1.075 265 L CA 1.515 56.425 54.840 0.118 0.000 0.767 265 L CB -0.446 41.823 42.059 0.349 0.000 0.890 265 L HN 0.281 nan 8.230 nan 0.000 0.434 266 I N -0.395 119.888 120.570 -0.478 0.000 2.493 266 I HA -0.244 3.926 4.170 -0.000 0.000 0.254 266 I C 2.042 178.008 176.117 -0.251 0.000 1.160 266 I CA 1.091 61.980 61.300 -0.686 0.000 1.445 266 I CB -0.122 37.067 38.000 -1.352 0.000 1.086 266 I HN 0.349 nan 8.210 nan 0.000 0.433 267 N N 0.478 119.048 118.700 -0.216 0.000 2.250 267 N HA -0.127 4.613 4.740 -0.000 0.000 0.181 267 N C 1.886 177.344 175.510 -0.087 0.000 1.017 267 N CA 1.955 54.910 53.050 -0.159 0.000 0.866 267 N CB -0.656 37.737 38.487 -0.157 0.000 0.985 267 N HN 0.492 nan 8.380 nan 0.000 0.429 268 T N -1.111 113.428 114.554 -0.024 0.000 2.915 268 T HA -0.040 4.310 4.350 -0.000 0.000 0.269 268 T C 1.636 176.415 174.700 0.131 0.000 1.071 268 T CA 0.768 62.890 62.100 0.036 0.000 1.132 268 T CB -0.031 68.964 68.868 0.213 0.000 0.878 268 T HN -0.006 nan 8.240 nan 0.000 0.479 269 Q N 0.963 120.852 119.800 0.148 0.000 2.170 269 Q HA 0.114 4.454 4.340 -0.000 0.000 0.203 269 Q C 2.612 178.771 176.000 0.265 0.000 0.976 269 Q CA 1.712 57.637 55.803 0.204 0.000 0.858 269 Q CB -0.567 28.309 28.738 0.231 0.000 0.907 269 Q HN 0.767 nan 8.270 nan 0.000 0.433 270 A N 0.186 123.154 122.820 0.246 0.000 1.911 270 A HA 0.010 4.330 4.320 -0.000 0.000 0.212 270 A C 2.127 179.737 177.584 0.043 0.000 1.189 270 A CA 0.282 52.450 52.037 0.218 0.000 0.639 270 A CB -0.368 18.634 19.000 0.004 0.000 0.839 270 A HN 0.240 nan 8.150 nan 0.000 0.449 271 I N -1.238 119.266 120.570 -0.109 0.000 2.163 271 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 271 I C 1.114 177.043 176.117 -0.313 0.000 1.085 271 I CA 1.309 62.429 61.300 -0.299 0.000 1.347 271 I CB -0.307 37.343 38.000 -0.584 0.000 1.044 271 I HN 0.261 nan 8.210 nan 0.000 0.408 272 F N 1.379 121.319 119.950 -0.017 0.000 2.696 272 F HA 0.345 4.872 4.527 -0.000 0.000 0.296 272 F C 0.897 176.589 175.800 -0.180 0.000 1.181 272 F CA -0.517 57.356 58.000 -0.211 0.000 1.411 272 F CB -0.829 38.045 39.000 -0.211 0.000 1.014 272 F HN -0.121 nan 8.300 nan 0.000 0.512 273 A N 0.306 123.197 122.820 0.118 0.000 2.312 273 A HA 0.360 4.680 4.320 -0.000 0.000 0.326 273 A C 1.552 179.247 177.584 0.185 0.000 1.172 273 A CA -0.630 51.491 52.037 0.140 0.000 0.821 273 A CB 0.916 20.021 19.000 0.175 0.000 1.166 273 A HN 0.327 nan 8.150 nan 0.000 0.493 274 K N 0.458 120.962 120.400 0.172 0.000 2.025 274 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 274 K C 0.093 176.791 176.600 0.163 0.000 1.049 274 K CA 1.480 57.880 56.287 0.189 0.000 0.933 274 K CB -0.157 32.431 32.500 0.147 0.000 0.714 274 K HN 0.722 nan 8.250 nan 0.000 0.438 275 C N -0.224 119.174 119.300 0.164 0.000 3.171 275 C HA 0.551 5.011 4.460 -0.000 0.000 0.308 275 C C -0.977 174.142 174.990 0.216 0.000 1.334 275 C CA -0.685 58.443 59.018 0.182 0.000 1.473 275 C CB 1.949 29.824 27.740 0.224 0.000 1.866 275 C HN 0.625 nan 8.230 nan 0.000 0.465 276 T N -0.640 114.063 114.554 0.248 0.000 2.956 276 T HA 0.771 5.121 4.350 -0.000 0.000 0.312 276 T C -0.687 174.221 174.700 0.345 0.000 1.151 276 T CA -0.306 61.981 62.100 0.312 0.000 1.024 276 T CB 1.681 70.749 68.868 0.333 0.000 1.140 276 T HN 1.255 nan 8.240 nan 0.000 0.473 277 G N 2.041 111.066 108.800 0.375 0.000 2.542 277 G HA2 0.643 4.603 3.960 -0.000 0.000 0.311 277 G HA3 0.643 4.603 3.960 -0.000 0.000 0.311 277 G C -0.949 174.144 174.900 0.321 0.000 1.298 277 G CA -1.077 44.229 45.100 0.344 0.000 0.973 277 G HN 0.809 nan 8.290 nan 0.000 0.487 278 M N 2.010 121.731 119.600 0.200 0.000 2.243 278 M HA 0.475 4.955 4.480 -0.000 0.000 0.324 278 M C -0.889 175.441 176.300 0.050 0.000 1.031 278 M CA -0.411 54.952 55.300 0.105 0.000 0.949 278 M CB 2.502 35.058 32.600 -0.073 0.000 1.615 278 M HN 0.226 nan 8.290 nan 0.000 0.430 279 I N 5.106 125.723 120.570 0.078 0.000 2.420 279 I HA 0.438 4.608 4.170 -0.000 0.000 0.282 279 I C -0.988 175.115 176.117 -0.023 0.000 1.019 279 I CA -0.328 61.014 61.300 0.070 0.000 1.130 279 I CB 1.182 39.310 38.000 0.212 0.000 1.262 279 I HN 0.641 nan 8.210 nan 0.000 0.454 280 I N 7.243 127.717 120.570 -0.160 0.000 2.382 280 I HA 0.348 4.518 4.170 -0.000 0.000 0.285 280 I C -0.450 175.613 176.117 -0.090 0.000 1.007 280 I CA -0.494 60.709 61.300 -0.162 0.000 1.142 280 I CB 1.350 39.164 38.000 -0.311 0.000 1.289 280 I HN 0.306 nan 8.210 nan 0.000 0.453 281 L N 6.856 128.033 121.223 -0.076 0.000 2.260 281 L HA 0.726 5.066 4.340 -0.000 0.000 0.289 281 L C 0.901 177.767 176.870 -0.006 0.000 1.057 281 L CA -0.221 54.575 54.840 -0.073 0.000 0.811 281 L CB 0.545 42.487 42.059 -0.196 0.000 1.184 281 L HN 0.919 nan 8.230 nan 0.000 0.429 282 G N 2.570 111.381 108.800 0.019 0.000 2.660 282 G HA2 0.079 4.039 3.960 -0.000 0.000 0.215 282 G HA3 0.079 4.039 3.960 -0.000 0.000 0.215 282 G C -0.243 174.683 174.900 0.043 0.000 1.345 282 G CA -0.400 44.719 45.100 0.032 0.000 0.877 282 G HN 0.984 nan 8.290 nan 0.000 0.549 283 G N -2.563 106.258 108.800 0.034 0.000 3.195 283 G HA2 0.980 4.940 3.960 -0.000 0.000 0.217 283 G HA3 0.980 4.940 3.960 -0.000 0.000 0.217 283 G C 1.148 176.061 174.900 0.021 0.000 1.166 283 G CA 1.212 46.336 45.100 0.039 0.000 0.812 283 G HN 2.774 nan 8.290 nan 0.000 0.617 284 G N -1.703 107.106 108.800 0.014 0.000 2.525 284 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.248 284 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.248 284 G C 1.142 176.046 174.900 0.008 0.000 1.238 284 G CA 0.866 45.964 45.100 -0.004 0.000 0.926 284 G HN 1.446 nan 8.290 nan 0.000 0.574 285 V N 0.440 120.345 119.914 -0.016 0.000 2.287 285 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 285 V C 3.151 179.265 176.094 0.033 0.000 1.053 285 V CA 2.668 64.962 62.300 -0.011 0.000 1.027 285 V CB -1.073 30.705 31.823 -0.075 0.000 0.646 285 V HN 0.795 nan 8.190 nan 0.000 0.447 286 V N 0.121 120.033 119.914 -0.004 0.000 2.278 286 V HA -0.402 3.718 4.120 -0.000 0.000 0.251 286 V C 2.447 178.555 176.094 0.024 0.000 1.062 286 V CA 2.778 65.074 62.300 -0.006 0.000 1.038 286 V CB -0.731 31.057 31.823 -0.059 0.000 0.646 286 V HN 0.635 nan 8.190 nan 0.000 0.447 287 K N -0.861 119.557 120.400 0.030 0.000 1.984 287 K HA -0.238 4.081 4.320 -0.000 0.000 0.209 287 K C 2.436 179.054 176.600 0.030 0.000 1.046 287 K CA 1.762 58.067 56.287 0.031 0.000 0.934 287 K CB -0.439 32.113 32.500 0.086 0.000 0.717 287 K HN 0.601 nan 8.250 nan 0.000 0.438 288 H N -0.368 118.691 119.070 -0.019 0.000 2.353 288 H HA -0.160 4.396 4.556 -0.000 0.000 0.300 288 H C 2.026 177.327 175.328 -0.045 0.000 1.090 288 H CA 2.186 58.200 56.048 -0.056 0.000 1.327 288 H CB -0.058 29.658 29.762 -0.077 0.000 1.383 288 H HN 0.406 nan 8.280 nan 0.000 0.508 289 H N 0.349 119.423 119.070 0.006 0.000 2.321 289 H HA -0.063 4.493 4.556 0.000 0.000 0.300 289 H C 2.607 177.828 175.328 -0.178 0.000 1.087 289 H CA 1.969 57.986 56.048 -0.052 0.000 1.319 289 H CB -0.251 29.506 29.762 -0.008 0.000 1.379 289 H HN 0.301 nan 8.280 nan 0.000 0.501 290 I N -0.347 120.160 120.570 -0.105 0.000 2.142 290 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 290 I C 2.668 178.532 176.117 -0.422 0.000 1.078 290 I CA 1.088 62.224 61.300 -0.273 0.000 1.343 290 I CB -0.491 37.416 38.000 -0.155 0.000 1.046 290 I HN 0.378 nan 8.210 nan 0.000 0.405 291 A N 0.677 123.304 122.820 -0.322 0.000 1.902 291 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 291 A C 2.039 179.402 177.584 -0.370 0.000 1.181 291 A CA 2.350 54.201 52.037 -0.310 0.000 0.623 291 A CB -0.900 17.976 19.000 -0.207 0.000 0.818 291 A HN 0.453 nan 8.150 nan 0.000 0.443 292 N N 0.133 118.541 118.700 -0.487 0.000 2.149 292 N HA -0.092 4.648 4.740 -0.000 0.000 0.188 292 N C 1.669 176.967 175.510 -0.354 0.000 1.019 292 N CA 1.658 54.430 53.050 -0.463 0.000 0.857 292 N CB -0.335 37.818 38.487 -0.556 0.000 0.997 292 N HN 0.399 nan 8.380 nan 0.000 0.426 293 A N 0.179 122.748 122.820 -0.419 0.000 1.930 293 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 293 A C 1.932 179.311 177.584 -0.342 0.000 1.175 293 A CA 1.154 52.954 52.037 -0.396 0.000 0.627 293 A CB -0.459 18.251 19.000 -0.483 0.000 0.815 293 A HN 0.356 nan 8.150 nan 0.000 0.443 294 N N -0.291 118.175 118.700 -0.390 0.000 2.459 294 N HA -0.084 4.656 4.740 -0.000 0.000 0.181 294 N C 1.453 176.862 175.510 -0.168 0.000 1.046 294 N CA 0.885 53.765 53.050 -0.283 0.000 0.904 294 N CB -0.101 38.209 38.487 -0.296 0.000 0.964 294 N HN 0.424 nan 8.380 nan 0.000 0.444 295 L N 0.984 122.107 121.223 -0.167 0.000 2.201 295 L HA 0.042 4.382 4.340 -0.000 0.000 0.212 295 L C 1.894 178.715 176.870 -0.083 0.000 1.105 295 L CA 1.208 55.991 54.840 -0.096 0.000 0.775 295 L CB -0.453 41.555 42.059 -0.085 0.000 0.913 295 L HN -0.007 nan 8.230 nan 0.000 0.440 296 M N 0.178 119.709 119.600 -0.115 0.000 2.358 296 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 296 M C 1.858 178.102 176.300 -0.095 0.000 1.064 296 M CA 1.350 56.587 55.300 -0.106 0.000 1.093 296 M CB -1.074 31.444 32.600 -0.137 0.000 1.401 296 M HN 0.478 nan 8.290 nan 0.000 0.440 297 R N -0.636 119.814 120.500 -0.083 0.000 2.468 297 R HA 0.192 4.532 4.340 -0.000 0.000 0.280 297 R C 0.069 176.348 176.300 -0.035 0.000 0.963 297 R CA -0.062 56.006 56.100 -0.053 0.000 1.083 297 R CB -0.175 30.108 30.300 -0.028 0.000 1.200 297 R HN 0.199 nan 8.270 nan 0.000 0.541 298 N N 0.743 119.419 118.700 -0.040 0.000 2.783 298 N HA -0.130 4.610 4.740 -0.000 0.000 0.247 298 N C -0.508 174.989 175.510 -0.022 0.000 1.089 298 N CA 1.477 54.512 53.050 -0.025 0.000 0.690 298 N CB -0.997 37.479 38.487 -0.020 0.000 0.991 298 N HN 0.803 nan 8.380 nan 0.000 0.552 299 G N -1.476 107.304 108.800 -0.033 0.000 2.742 299 G HA2 0.368 4.328 3.960 -0.000 0.000 0.686 299 G HA3 0.368 4.328 3.960 -0.000 0.000 0.686 299 G C -0.388 174.492 174.900 -0.033 0.000 1.220 299 G CA -0.008 45.074 45.100 -0.030 0.000 0.783 299 G HN 0.694 nan 8.290 nan 0.000 0.646 300 A N 0.762 123.562 122.820 -0.034 0.000 2.302 300 A HA 0.733 5.053 4.320 -0.000 0.000 0.285 300 A C 1.095 178.658 177.584 -0.036 0.000 1.105 300 A CA 0.401 52.431 52.037 -0.012 0.000 0.816 300 A CB 0.557 19.551 19.000 -0.009 0.000 1.067 300 A HN 0.678 nan 8.150 nan 0.000 0.489 301 D N -0.708 119.664 120.400 -0.046 0.000 2.183 301 D HA 0.048 4.688 4.640 -0.000 0.000 0.205 301 D C -0.599 175.357 176.300 -0.574 0.000 0.962 301 D CA 1.709 55.532 54.000 -0.295 0.000 0.849 301 D CB 0.116 40.750 40.800 -0.277 0.000 0.978 301 D HN 0.599 nan 8.370 nan 0.000 0.488 302 Y N -0.504 119.839 120.300 0.070 0.000 2.524 302 Y HA 0.562 5.112 4.550 -0.000 0.000 0.347 302 Y C -0.364 175.581 175.900 0.075 0.000 1.005 302 Y CA -1.188 56.955 58.100 0.071 0.000 1.025 302 Y CB 2.386 40.888 38.460 0.069 0.000 1.275 302 Y HN -0.196 nan 8.280 nan 0.000 0.460 303 A N 1.510 124.472 122.820 0.236 0.000 2.488 303 A HA 0.793 5.113 4.320 -0.000 0.000 0.295 303 A C -2.122 175.576 177.584 0.190 0.000 1.045 303 A CA -0.638 51.496 52.037 0.162 0.000 0.703 303 A CB 1.134 20.239 19.000 0.176 0.000 1.271 303 A HN 0.480 nan 8.150 nan 0.000 0.400 304 V N 2.870 122.846 119.914 0.103 0.000 2.525 304 V HA 0.521 4.641 4.120 -0.000 0.000 0.299 304 V C -1.481 174.663 176.094 0.085 0.000 1.034 304 V CA -0.450 61.948 62.300 0.163 0.000 0.863 304 V CB 1.394 33.305 31.823 0.147 0.000 0.999 304 V HN 0.781 nan 8.190 nan 0.000 0.423 305 Y N 4.532 124.865 120.300 0.055 0.000 2.409 305 Y HA 0.708 5.258 4.550 -0.000 0.000 0.339 305 Y C 0.161 176.068 175.900 0.011 0.000 1.033 305 Y CA -1.243 56.867 58.100 0.017 0.000 1.094 305 Y CB 1.949 40.388 38.460 -0.034 0.000 1.210 305 Y HN 0.438 nan 8.280 nan 0.000 0.456 306 I N 4.318 124.980 120.570 0.154 0.000 2.583 306 I HA 0.276 4.446 4.170 -0.000 0.000 0.276 306 I C -1.282 174.871 176.117 0.060 0.000 1.089 306 I CA -0.507 60.856 61.300 0.106 0.000 1.103 306 I CB 0.623 38.701 38.000 0.129 0.000 1.209 306 I HN 0.715 nan 8.210 nan 0.000 0.484 307 N N 1.338 120.047 118.700 0.016 0.000 2.647 307 N HA 0.436 5.175 4.740 -0.000 0.000 0.266 307 N C 0.304 175.807 175.510 -0.012 0.000 1.373 307 N CA -0.699 52.356 53.050 0.009 0.000 0.807 307 N CB 1.358 39.857 38.487 0.021 0.000 1.513 307 N HN 0.171 nan 8.380 nan 0.000 0.505 308 T N -3.637 110.933 114.554 0.028 0.000 3.060 308 T HA 0.401 4.751 4.350 -0.000 0.000 0.249 308 T C 0.893 175.642 174.700 0.081 0.000 1.079 308 T CA 0.022 62.160 62.100 0.064 0.000 1.013 308 T CB -0.375 68.532 68.868 0.066 0.000 0.975 308 T HN 0.775 nan 8.240 nan 0.000 0.518 309 A N 1.839 124.684 122.820 0.041 0.000 2.507 309 A HA 0.477 4.796 4.320 -0.000 0.000 0.235 309 A C 0.296 177.947 177.584 0.112 0.000 1.070 309 A CA -0.196 51.873 52.037 0.054 0.000 0.768 309 A CB 0.222 19.227 19.000 0.010 0.000 1.011 309 A HN 0.377 nan 8.150 nan 0.000 0.502 310 Q N -0.340 119.553 119.800 0.156 0.000 2.378 310 Q HA 0.273 4.613 4.340 -0.000 0.000 0.276 310 Q C 0.774 176.850 176.000 0.127 0.000 1.083 310 Q CA -0.208 55.751 55.803 0.260 0.000 0.856 310 Q CB 1.452 30.448 28.738 0.430 0.000 1.383 310 Q HN 0.943 nan 8.270 nan 0.000 0.458 311 E N 0.330 120.628 120.200 0.164 0.000 2.340 311 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 311 E C 1.290 177.868 176.600 -0.037 0.000 0.996 311 E CA 0.466 56.893 56.400 0.045 0.000 0.869 311 E CB -0.333 29.417 29.700 0.084 0.000 0.835 311 E HN 0.539 nan 8.360 nan 0.000 0.493 312 F N 3.743 123.714 119.950 0.035 0.000 2.225 312 F HA -0.199 4.327 4.527 -0.001 0.000 0.302 312 F C 1.379 177.192 175.800 0.021 0.000 1.068 312 F CA 1.568 59.582 58.000 0.024 0.000 1.327 312 F CB -0.706 38.304 39.000 0.017 0.000 1.043 312 F HN 0.010 nan 8.300 nan 0.000 0.506 313 D N -0.536 119.185 120.400 -1.131 0.000 2.349 313 D HA 0.126 4.766 4.640 -0.000 0.000 0.224 313 D C 1.865 177.987 176.300 -0.296 0.000 1.029 313 D CA 0.490 54.066 54.000 -0.707 0.000 0.879 313 D CB -0.750 39.586 40.800 -0.773 0.000 0.906 313 D HN 0.551 nan 8.370 nan 0.000 0.528 314 G N 0.586 109.261 108.800 -0.207 0.000 2.203 314 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.263 314 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.263 314 G C 0.400 175.250 174.900 -0.084 0.000 1.012 314 G CA 0.681 45.727 45.100 -0.091 0.000 0.749 314 G HN 0.791 nan 8.290 nan 0.000 0.512 315 S N -1.341 114.284 115.700 -0.125 0.000 2.614 315 S HA 0.494 4.964 4.470 -0.000 0.000 0.265 315 S C 0.939 175.506 174.600 -0.054 0.000 1.303 315 S CA 0.475 58.620 58.200 -0.093 0.000 1.000 315 S CB 1.858 64.990 63.200 -0.112 0.000 0.935 315 S HN 0.335 nan 8.310 nan 0.000 0.551 316 D N 0.954 121.327 120.400 -0.044 0.000 2.137 316 D HA -0.053 4.587 4.640 -0.000 0.000 0.202 316 D C 1.863 178.159 176.300 -0.007 0.000 0.970 316 D CA 1.299 55.287 54.000 -0.019 0.000 0.837 316 D CB -0.182 40.605 40.800 -0.022 0.000 0.981 316 D HN 0.497 nan 8.370 nan 0.000 0.475 317 S N -0.532 115.159 115.700 -0.014 0.000 2.365 317 S HA -0.141 4.328 4.470 -0.000 0.000 0.225 317 S C 1.974 176.564 174.600 -0.016 0.000 1.039 317 S CA 1.364 59.563 58.200 -0.001 0.000 1.033 317 S CB -0.674 62.520 63.200 -0.009 0.000 0.887 317 S HN 0.504 nan 8.310 nan 0.000 0.447 318 G N 0.643 109.423 108.800 -0.034 0.000 2.920 318 G HA2 0.413 4.373 3.960 -0.000 0.000 0.208 318 G HA3 0.413 4.373 3.960 -0.000 0.000 0.208 318 G C 0.307 175.189 174.900 -0.030 0.000 1.159 318 G CA 0.333 45.415 45.100 -0.030 0.000 0.784 318 G HN 0.637 nan 8.290 nan 0.000 0.535 319 A N 0.527 123.324 122.820 -0.039 0.000 2.498 319 A HA 0.503 4.823 4.320 -0.000 0.000 0.239 319 A C 0.704 178.225 177.584 -0.104 0.000 1.068 319 A CA -0.271 51.746 52.037 -0.033 0.000 0.766 319 A CB 0.331 19.329 19.000 -0.003 0.000 1.003 319 A HN 0.398 nan 8.150 nan 0.000 0.497 320 R N 1.982 122.442 120.500 -0.066 0.000 2.679 320 R HA 0.192 4.531 4.340 -0.000 0.000 0.269 320 R C -1.668 174.512 176.300 -0.201 0.000 1.076 320 R CA -1.349 54.681 56.100 -0.115 0.000 1.160 320 R CB 0.198 30.498 30.300 -0.000 0.000 1.054 320 R HN 0.469 nan 8.270 nan 0.000 0.507 321 P HA -0.154 nan 4.420 nan 0.000 0.221 321 P C 0.361 177.631 177.300 -0.050 0.000 1.145 321 P CA 1.150 64.092 63.100 -0.264 0.000 0.795 321 P CB 0.191 31.771 31.700 -0.200 0.000 0.775 322 D N -0.512 119.876 120.400 -0.021 0.000 2.264 322 D HA -0.163 4.477 4.640 -0.000 0.000 0.208 322 D C 1.852 178.179 176.300 0.045 0.000 0.966 322 D CA 0.837 54.849 54.000 0.020 0.000 0.864 322 D CB -0.278 40.535 40.800 0.022 0.000 0.933 322 D HN 0.173 nan 8.370 nan 0.000 0.499 323 E N -0.559 119.674 120.200 0.055 0.000 2.107 323 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 323 E C 1.857 178.601 176.600 0.240 0.000 0.982 323 E CA 0.732 57.209 56.400 0.127 0.000 0.809 323 E CB -0.027 29.754 29.700 0.135 0.000 0.756 323 E HN 0.287 nan 8.360 nan 0.000 0.459 324 A N 0.493 123.417 122.820 0.172 0.000 2.067 324 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 324 A C 2.265 179.964 177.584 0.191 0.000 1.158 324 A CA 0.841 52.998 52.037 0.200 0.000 0.661 324 A CB -0.301 18.764 19.000 0.109 0.000 0.801 324 A HN 0.193 nan 8.150 nan 0.000 0.452 325 V N 0.807 120.794 119.914 0.121 0.000 2.515 325 V HA -0.218 3.901 4.120 -0.000 0.000 0.250 325 V C 2.969 179.098 176.094 0.058 0.000 1.058 325 V CA 2.187 64.532 62.300 0.074 0.000 1.064 325 V CB -0.732 31.115 31.823 0.041 0.000 0.675 325 V HN 0.832 nan 8.190 nan 0.000 0.461 326 S N -0.991 114.737 115.700 0.047 0.000 2.383 326 S HA -0.231 4.239 4.470 -0.000 0.000 0.227 326 S C 1.633 176.149 174.600 -0.142 0.000 1.026 326 S CA 1.323 59.472 58.200 -0.085 0.000 0.981 326 S CB -0.664 62.427 63.200 -0.181 0.000 0.818 326 S HN 0.683 nan 8.310 nan 0.000 0.472 327 W N 1.693 122.982 121.300 -0.018 0.000 2.518 327 W HA 0.408 5.068 4.660 -0.000 0.000 0.273 327 W C 1.847 178.345 176.519 -0.034 0.000 1.247 327 W CA 0.585 57.916 57.345 -0.023 0.000 1.288 327 W CB -0.439 29.006 29.460 -0.025 0.000 1.107 327 W HN 0.534 nan 8.180 nan 0.000 0.586 328 G N 0.026 108.928 108.800 0.170 0.000 2.141 328 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.195 328 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.195 328 G C 0.896 175.829 174.900 0.055 0.000 1.012 328 G CA 0.183 45.331 45.100 0.080 0.000 0.696 328 G HN 0.314 nan 8.290 nan 0.000 0.508 329 K N -0.704 119.737 120.400 0.068 0.000 2.356 329 K HA 0.388 4.707 4.320 -0.000 0.000 0.195 329 K C 0.809 177.404 176.600 -0.008 0.000 1.037 329 K CA 0.610 56.892 56.287 -0.008 0.000 1.014 329 K CB 0.647 33.124 32.500 -0.039 0.000 0.815 329 K HN 0.488 nan 8.250 nan 0.000 0.507 330 I N 1.849 122.436 120.570 0.028 0.000 2.478 330 I HA 0.203 4.372 4.170 -0.000 0.000 0.287 330 I C -0.387 175.737 176.117 0.011 0.000 1.042 330 I CA -0.899 60.416 61.300 0.025 0.000 1.067 330 I CB 1.911 39.949 38.000 0.064 0.000 1.233 330 I HN -0.037 nan 8.210 nan 0.000 0.431 331 R N 3.411 123.902 120.500 -0.015 0.000 2.678 331 R HA 0.015 4.355 4.340 -0.000 0.000 0.264 331 R C 1.046 177.335 176.300 -0.017 0.000 0.995 331 R CA -0.109 55.977 56.100 -0.024 0.000 1.098 331 R CB 0.725 30.996 30.300 -0.049 0.000 0.949 331 R HN 0.488 nan 8.270 nan 0.000 0.422 332 V N 2.182 122.088 119.914 -0.014 0.000 2.594 332 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 332 V C 1.638 177.724 176.094 -0.013 0.000 1.069 332 V CA 2.215 64.510 62.300 -0.009 0.000 1.082 332 V CB -0.608 31.209 31.823 -0.011 0.000 0.680 332 V HN 0.858 nan 8.190 nan 0.000 0.469 333 D N 0.139 120.524 120.400 -0.025 0.000 2.339 333 D HA 0.154 4.794 4.640 -0.000 0.000 0.217 333 D C 0.875 177.149 176.300 -0.043 0.000 1.050 333 D CA 0.573 54.556 54.000 -0.029 0.000 0.856 333 D CB 0.222 41.003 40.800 -0.032 0.000 0.922 333 D HN 0.422 nan 8.370 nan 0.000 0.518 334 A N 0.495 123.284 122.820 -0.052 0.000 2.313 334 A HA 0.307 4.627 4.320 -0.000 0.000 0.261 334 A C 0.185 177.761 177.584 -0.013 0.000 1.090 334 A CA -0.378 51.616 52.037 -0.072 0.000 0.807 334 A CB 0.441 19.393 19.000 -0.079 0.000 1.055 334 A HN 0.126 nan 8.150 nan 0.000 0.492 335 Q N 1.107 120.914 119.800 0.012 0.000 2.849 335 Q HA 0.242 4.582 4.340 -0.000 0.000 0.289 335 Q C -2.502 173.553 176.000 0.091 0.000 1.012 335 Q CA -1.785 54.049 55.803 0.053 0.000 0.899 335 Q CB 1.166 29.941 28.738 0.061 0.000 1.235 335 Q HN 0.603 nan 8.270 nan 0.000 0.457 336 P HA 0.079 nan 4.420 nan 0.000 0.270 336 P C -0.428 176.957 177.300 0.141 0.000 1.223 336 P CA -0.060 63.129 63.100 0.147 0.000 0.785 336 P CB 1.293 33.086 31.700 0.155 0.000 0.923 337 V N 1.313 121.336 119.914 0.183 0.000 2.841 337 V HA 0.472 4.592 4.120 -0.000 0.000 0.310 337 V C -0.074 176.136 176.094 0.192 0.000 1.090 337 V CA -0.623 61.774 62.300 0.162 0.000 0.930 337 V CB 2.184 34.092 31.823 0.142 0.000 1.014 337 V HN 0.578 nan 8.190 nan 0.000 0.425 338 K N 2.588 123.071 120.400 0.138 0.000 2.426 338 K HA 0.765 5.084 4.320 -0.000 0.000 0.254 338 K C -1.847 174.817 176.600 0.106 0.000 0.936 338 K CA -0.501 55.826 56.287 0.066 0.000 0.801 338 K CB 2.264 34.663 32.500 -0.168 0.000 1.139 338 K HN 0.493 nan 8.250 nan 0.000 0.424 339 V N 5.146 125.120 119.914 0.100 0.000 2.347 339 V HA 0.251 4.371 4.120 -0.000 0.000 0.280 339 V C -0.978 175.181 176.094 0.109 0.000 1.021 339 V CA -0.804 61.607 62.300 0.186 0.000 0.847 339 V CB 0.548 32.503 31.823 0.220 0.000 0.990 339 V HN 0.634 nan 8.190 nan 0.000 0.444 340 Y N 4.084 124.442 120.300 0.098 0.000 2.620 340 Y HA 0.609 5.159 4.550 -0.000 0.000 0.352 340 Y C 0.670 176.610 175.900 0.067 0.000 1.140 340 Y CA 0.202 58.347 58.100 0.077 0.000 1.529 340 Y CB 0.308 38.804 38.460 0.059 0.000 1.321 340 Y HN 0.821 nan 8.280 nan 0.000 0.501 341 A N 1.493 124.402 122.820 0.148 0.000 2.544 341 A HA 0.387 4.707 4.320 -0.000 0.000 0.291 341 A C -1.651 175.984 177.584 0.085 0.000 1.055 341 A CA -1.071 51.033 52.037 0.111 0.000 0.651 341 A CB 0.777 19.833 19.000 0.094 0.000 1.296 341 A HN 0.334 nan 8.150 nan 0.000 0.431 342 D N 0.956 121.399 120.400 0.072 0.000 2.348 342 D HA 0.485 5.125 4.640 -0.000 0.000 0.253 342 D C 1.274 177.621 176.300 0.077 0.000 1.161 342 D CA 0.643 54.685 54.000 0.071 0.000 0.876 342 D CB 1.550 42.392 40.800 0.070 0.000 1.160 342 D HN 0.775 nan 8.370 nan 0.000 0.459 343 A N 3.260 126.125 122.820 0.076 0.000 2.019 343 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 343 A C 2.134 179.792 177.584 0.122 0.000 1.164 343 A CA 1.825 53.920 52.037 0.096 0.000 0.644 343 A CB -0.676 18.338 19.000 0.023 0.000 0.805 343 A HN 0.671 nan 8.150 nan 0.000 0.449 344 S N -0.406 115.347 115.700 0.088 0.000 2.419 344 S HA -0.107 4.363 4.470 -0.000 0.000 0.235 344 S C 1.737 176.383 174.600 0.076 0.000 1.019 344 S CA 1.565 59.814 58.200 0.082 0.000 0.982 344 S CB -0.471 62.769 63.200 0.067 0.000 0.789 344 S HN 0.484 nan 8.310 nan 0.000 0.490 345 L N 0.167 121.429 121.223 0.066 0.000 2.189 345 L HA 0.131 4.471 4.340 -0.000 0.000 0.199 345 L C 2.674 179.552 176.870 0.013 0.000 1.074 345 L CA 0.504 55.361 54.840 0.027 0.000 0.783 345 L CB -0.383 41.679 42.059 0.006 0.000 0.955 345 L HN 0.200 nan 8.230 nan 0.000 0.460 346 V N -0.434 119.509 119.914 0.049 0.000 2.270 346 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 346 V C 2.274 178.509 176.094 0.234 0.000 1.043 346 V CA 1.681 64.026 62.300 0.075 0.000 1.014 346 V CB -0.597 31.321 31.823 0.158 0.000 0.645 346 V HN 0.245 nan 8.190 nan 0.000 0.447 347 F N 1.746 121.752 119.950 0.093 0.000 2.063 347 F HA -0.136 4.391 4.527 -0.000 0.000 0.298 347 F C 0.023 175.879 175.800 0.094 0.000 1.109 347 F CA 2.123 60.186 58.000 0.105 0.000 1.212 347 F CB -1.874 37.161 39.000 0.059 0.000 0.973 347 F HN 0.224 nan 8.300 nan 0.000 0.480 348 P HA -0.207 nan 4.420 nan 0.000 0.216 348 P C 2.151 179.399 177.300 -0.085 0.000 1.150 348 P CA 1.787 64.824 63.100 -0.105 0.000 0.843 348 P CB -0.116 31.564 31.700 -0.035 0.000 0.787 349 L N -1.861 119.370 121.223 0.014 0.000 2.027 349 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 349 L C 2.381 179.423 176.870 0.286 0.000 1.074 349 L CA 1.006 55.914 54.840 0.112 0.000 0.745 349 L CB -1.078 40.974 42.059 -0.011 0.000 0.898 349 L HN 0.011 nan 8.230 nan 0.000 0.433 350 L N -0.206 121.221 121.223 0.340 0.000 1.989 350 L HA -0.193 4.146 4.340 -0.000 0.000 0.211 350 L C 2.423 179.300 176.870 0.012 0.000 1.071 350 L CA 1.740 56.708 54.840 0.213 0.000 0.749 350 L CB -0.464 41.723 42.059 0.214 0.000 0.890 350 L HN -0.075 nan 8.230 nan 0.000 0.431 351 V N 0.175 119.990 119.914 -0.166 0.000 2.287 351 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 351 V C 2.827 178.902 176.094 -0.031 0.000 1.053 351 V CA 1.752 63.969 62.300 -0.138 0.000 1.027 351 V CB -1.535 30.057 31.823 -0.385 0.000 0.646 351 V HN 0.641 nan 8.190 nan 0.000 0.447 352 A N -0.561 122.228 122.820 -0.051 0.000 1.948 352 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 352 A C 2.076 179.669 177.584 0.014 0.000 1.177 352 A CA 1.856 53.876 52.037 -0.029 0.000 0.636 352 A CB -0.336 18.651 19.000 -0.021 0.000 0.815 352 A HN 0.552 nan 8.150 nan 0.000 0.449 353 E N -0.953 119.272 120.200 0.041 0.000 2.474 353 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 353 E C 1.433 178.015 176.600 -0.029 0.000 1.039 353 E CA 1.051 57.467 56.400 0.026 0.000 0.881 353 E CB 0.184 29.920 29.700 0.061 0.000 0.970 353 E HN 0.870 nan 8.360 nan 0.000 0.486 354 T N -2.884 111.645 114.554 -0.041 0.000 2.995 354 T HA 0.106 4.456 4.350 -0.000 0.000 0.170 354 T C 1.628 176.270 174.700 -0.097 0.000 0.844 354 T CA -0.267 61.750 62.100 -0.138 0.000 1.137 354 T CB -0.787 67.925 68.868 -0.260 0.000 2.193 354 T HN -0.112 nan 8.240 nan 0.000 0.384 355 F N 2.714 122.650 119.950 -0.024 0.000 2.063 355 F HA 0.055 4.582 4.527 -0.000 0.000 0.298 355 F C 3.168 178.981 175.800 0.022 0.000 1.109 355 F CA 1.641 59.613 58.000 -0.046 0.000 1.212 355 F CB -1.017 37.887 39.000 -0.159 0.000 0.973 355 F HN 0.473 nan 8.300 nan 0.000 0.480 356 A N -0.696 122.278 122.820 0.256 0.000 2.024 356 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 356 A C 2.098 179.751 177.584 0.115 0.000 1.164 356 A CA 1.371 53.526 52.037 0.196 0.000 0.643 356 A CB -0.520 18.499 19.000 0.033 0.000 0.806 356 A HN 0.391 nan 8.150 nan 0.000 0.451 357 Q N -0.594 119.255 119.800 0.082 0.000 2.378 357 Q HA 0.005 4.345 4.340 -0.000 0.000 0.205 357 Q C 0.631 176.671 176.000 0.068 0.000 0.954 357 Q CA 0.765 56.597 55.803 0.049 0.000 0.901 357 Q CB 0.042 28.790 28.738 0.016 0.000 0.981 357 Q HN 0.423 nan 8.270 nan 0.000 0.483 358 K N 0.375 120.856 120.400 0.136 0.000 2.576 358 K HA 0.157 4.477 4.320 -0.000 0.000 0.209 358 K C 1.325 178.099 176.600 0.290 0.000 1.049 358 K CA -0.252 56.147 56.287 0.186 0.000 1.140 358 K CB 0.176 32.834 32.500 0.263 0.000 0.871 358 K HN 0.121 nan 8.250 nan 0.000 0.479 359 M N 1.359 121.068 119.600 0.181 0.000 2.089 359 M HA -0.264 4.216 4.480 -0.000 0.000 0.257 359 M C 1.556 177.912 176.300 0.093 0.000 1.071 359 M CA 2.074 57.440 55.300 0.110 0.000 1.096 359 M CB -0.209 32.421 32.600 0.050 0.000 1.330 359 M HN 0.097 nan 8.290 nan 0.000 0.403 360 D N -0.298 120.141 120.400 0.066 0.000 2.087 360 D HA -0.143 4.497 4.640 -0.000 0.000 0.192 360 D C 1.957 178.295 176.300 0.063 0.000 0.993 360 D CA 2.174 56.203 54.000 0.048 0.000 0.828 360 D CB -0.512 40.297 40.800 0.015 0.000 0.968 360 D HN 0.503 nan 8.370 nan 0.000 0.448 361 A N -0.431 122.390 122.820 0.000 0.000 1.958 361 A HA -0.194 4.126 4.320 -0.000 0.000 0.221 361 A C 2.189 179.695 177.584 -0.130 0.000 1.178 361 A CA 1.391 53.359 52.037 -0.115 0.000 0.642 361 A CB -1.245 17.600 19.000 -0.259 0.000 0.816 361 A HN 0.366 nan 8.150 nan 0.000 0.453 362 F N -1.298 118.660 119.950 0.012 0.000 2.802 362 F HA 0.173 4.700 4.527 -0.000 0.000 0.300 362 F C 2.061 177.862 175.800 0.002 0.000 1.168 362 F CA 0.806 58.809 58.000 0.005 0.000 1.433 362 F CB -0.040 38.946 39.000 -0.023 0.000 1.115 362 F HN 0.140 nan 8.300 nan 0.000 0.582 363 M N -2.532 117.151 119.600 0.138 0.000 2.338 363 M HA 0.104 4.584 4.480 -0.000 0.000 0.276 363 M C 0.702 177.049 176.300 0.079 0.000 1.057 363 M CA -0.008 55.346 55.300 0.090 0.000 1.079 363 M CB 0.044 32.673 32.600 0.049 0.000 1.547 363 M HN -0.019 nan 8.290 nan 0.000 0.549 364 H N 0.000 119.065 119.070 -0.008 0.000 2.539 364 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 364 H CA 0.000 56.035 56.048 -0.022 0.000 1.023 364 H CB 0.000 29.735 29.762 -0.044 0.000 1.292 364 H HN 0.000 nan 8.280 nan 0.000 0.496