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 2ej1_1_A DATA FIRST_RESID 7 DATA SEQUENCE AKVVDIRIDT SAERKPISPY IYGSNQELDA TVTAKRFGGN RTTGYNWENN DATA SEQUENCE FSNAGSDWLH YSDTYLLEDG GVPKGEWSTP ASVVTTFHDK ALSKNVPYTL DATA SEQUENCE ITLQAAGYVS ADGNGPVSQE ETAPSSRWKE VKFEKGAPFS LTPDTEDDYV DATA SEQUENCE YMDEFVNYLV NKYGNASTPT GIKGYSIDNQ PALWSHTHPR IHPDNVTAKE DATA SEQUENCE LIEKSVALSK AVKKVDPYAE IFGPALYGFA AYETLQSAPD WGTEGEGYRW DATA SEQUENCE FIDYYLDKMK KASDEEGKRL LDVLDVHWYP EARGGGERIC FGADPRNIET DATA SEQUENCE NKARLQAPRT LWDPTYIEDS WIGQWKKDFL PILPNLLDSI EKYYPGTKLA DATA SEQUENCE ITEYDYGGGN HITGGIAQAD VLGIFGKYGV YLATFWGDAS NNYTEAGINL DATA SEQUENCE YTNYDGKGGK FGDTSVKCET SDIEVSSAYA SIVGEDDSKL HIILLNKNYD DATA SEQUENCE QPTTFNFSID SSKNYTIGNV WAFDRGSSNI TQRTPIVNIK DNTFTYTVPA DATA SEQUENCE LTACHIVLE 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.540 177.584 -0.074 0.000 1.274 7 A CA 0.000 52.004 52.037 -0.055 0.000 0.836 7 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 8 K N 1.695 122.037 120.400 -0.097 0.000 2.276 8 K HA 0.599 4.924 4.320 0.009 0.000 0.285 8 K C -0.907 175.578 176.600 -0.192 0.000 1.062 8 K CA 0.043 56.253 56.287 -0.128 0.000 0.918 8 K CB 0.834 33.255 32.500 -0.132 0.000 1.055 8 K HN 0.572 nan 8.250 nan 0.000 0.477 9 V N 5.281 125.090 119.914 -0.174 0.000 2.487 9 V HA 0.509 4.634 4.120 0.009 0.000 0.298 9 V C -0.823 175.147 176.094 -0.206 0.000 1.028 9 V CA -0.942 61.238 62.300 -0.200 0.000 0.860 9 V CB 1.871 33.621 31.823 -0.122 0.000 0.991 9 V HN 0.518 nan 8.190 nan 0.000 0.427 10 V N 3.352 123.096 119.914 -0.284 0.000 2.656 10 V HA 0.514 4.639 4.120 0.009 0.000 0.307 10 V C -0.923 175.112 176.094 -0.099 0.000 1.051 10 V CA -0.786 61.406 62.300 -0.180 0.000 0.893 10 V CB 2.327 34.035 31.823 -0.191 0.000 0.999 10 V HN 0.822 nan 8.190 nan 0.000 0.426 11 D N 4.360 124.709 120.400 -0.085 0.000 2.198 11 D HA 0.486 5.131 4.640 0.009 0.000 0.245 11 D C -0.645 175.546 176.300 -0.182 0.000 1.079 11 D CA -0.189 53.737 54.000 -0.124 0.000 0.854 11 D CB 2.201 42.945 40.800 -0.094 0.000 1.148 11 D HN 0.157 nan 8.370 nan 0.000 0.456 12 I N 2.194 122.549 120.570 -0.359 0.000 2.389 12 I HA 0.288 4.464 4.170 0.009 0.000 0.288 12 I C 0.263 176.195 176.117 -0.307 0.000 0.999 12 I CA -0.532 60.490 61.300 -0.462 0.000 1.129 12 I CB 1.333 38.691 38.000 -1.071 0.000 1.288 12 I HN 0.081 nan 8.210 nan 0.000 0.444 13 R N 6.582 126.982 120.500 -0.166 0.000 2.393 13 R HA 0.740 5.085 4.340 0.009 0.000 0.315 13 R C -0.878 175.399 176.300 -0.038 0.000 0.952 13 R CA -0.634 55.419 56.100 -0.078 0.000 0.842 13 R CB 2.459 32.726 30.300 -0.056 0.000 1.163 13 R HN 0.497 nan 8.270 nan 0.000 0.450 14 I N 1.491 122.069 120.570 0.013 0.000 2.509 14 I HA 0.245 4.420 4.170 0.009 0.000 0.293 14 I C -0.691 175.453 176.117 0.046 0.000 1.020 14 I CA -0.655 60.667 61.300 0.036 0.000 1.088 14 I CB 2.233 40.281 38.000 0.080 0.000 1.267 14 I HN 0.444 nan 8.210 nan 0.000 0.430 15 D N 3.624 124.045 120.400 0.035 0.000 2.421 15 D HA 0.128 4.773 4.640 0.009 0.000 0.254 15 D C 0.932 177.255 176.300 0.039 0.000 1.238 15 D CA -0.347 53.676 54.000 0.038 0.000 0.919 15 D CB 1.542 42.354 40.800 0.021 0.000 1.152 15 D HN 0.672 nan 8.370 nan 0.000 0.552 16 T N -0.306 114.285 114.554 0.061 0.000 3.051 16 T HA -0.123 4.232 4.350 0.009 0.000 0.269 16 T C 1.404 176.126 174.700 0.037 0.000 1.127 16 T CA 1.239 63.373 62.100 0.058 0.000 1.107 16 T CB -0.077 68.852 68.868 0.102 0.000 0.898 16 T HN 0.226 nan 8.240 nan 0.000 0.517 17 S N -0.011 115.706 115.700 0.029 0.000 2.524 17 S HA 0.654 5.129 4.470 0.009 0.000 0.215 17 S C 0.723 175.330 174.600 0.011 0.000 0.986 17 S CA -0.302 57.909 58.200 0.018 0.000 0.911 17 S CB 0.072 63.282 63.200 0.015 0.000 0.805 17 S HN 0.747 nan 8.310 nan 0.000 0.501 18 A N 1.305 124.131 122.820 0.010 0.000 2.325 18 A HA 0.696 5.021 4.320 0.009 0.000 0.333 18 A C 0.335 177.917 177.584 -0.004 0.000 1.155 18 A CA -0.556 51.483 52.037 0.003 0.000 0.814 18 A CB 0.253 19.255 19.000 0.004 0.000 1.206 18 A HN 0.388 nan 8.150 nan 0.000 0.482 19 E N -0.169 120.027 120.200 -0.007 0.000 2.440 19 E HA -0.193 4.162 4.350 0.009 0.000 0.246 19 E C -0.333 176.255 176.600 -0.019 0.000 1.165 19 E CA 0.646 57.036 56.400 -0.016 0.000 0.726 19 E CB -1.159 28.525 29.700 -0.027 0.000 1.271 19 E HN 0.669 nan 8.360 nan 0.000 0.397 20 R N 1.262 121.755 120.500 -0.011 0.000 2.522 20 R HA 0.226 4.572 4.340 0.009 0.000 0.284 20 R C 0.322 176.614 176.300 -0.014 0.000 1.032 20 R CA 0.586 56.679 56.100 -0.011 0.000 1.049 20 R CB 0.588 30.885 30.300 -0.006 0.000 0.956 20 R HN 0.072 nan 8.270 nan 0.000 0.422 21 K N 4.435 124.825 120.400 -0.017 0.000 2.543 21 K HA 0.317 4.642 4.320 0.009 0.000 0.255 21 K C -2.755 173.838 176.600 -0.012 0.000 0.934 21 K CA -1.904 54.373 56.287 -0.016 0.000 0.810 21 K CB 2.310 34.793 32.500 -0.027 0.000 1.315 21 K HN 0.261 nan 8.250 nan 0.000 0.433 22 P HA 0.135 nan 4.420 nan 0.000 0.271 22 P C -0.503 176.796 177.300 -0.002 0.000 1.216 22 P CA -0.053 63.044 63.100 -0.005 0.000 0.771 22 P CB 0.690 32.391 31.700 0.000 0.000 0.864 23 I N 1.836 122.408 120.570 0.002 0.000 2.315 23 I HA 0.086 4.261 4.170 0.009 0.000 0.291 23 I C 1.225 177.317 176.117 -0.042 0.000 1.006 23 I CA -0.527 60.778 61.300 0.008 0.000 1.265 23 I CB 1.080 39.133 38.000 0.088 0.000 1.387 23 I HN 0.335 nan 8.210 nan 0.000 0.475 24 S N 8.682 124.333 115.700 -0.082 0.000 2.546 24 S HA 0.119 4.594 4.470 0.009 0.000 0.290 24 S C -0.966 173.446 174.600 -0.314 0.000 1.290 24 S CA -1.041 57.047 58.200 -0.186 0.000 1.069 24 S CB 0.664 63.785 63.200 -0.132 0.000 0.846 24 S HN 0.483 nan 8.310 nan 0.000 0.495 25 P HA -0.060 nan 4.420 nan 0.000 0.226 25 P C 0.113 177.233 177.300 -0.300 0.000 1.153 25 P CA 0.969 63.863 63.100 -0.344 0.000 0.777 25 P CB -0.107 31.356 31.700 -0.395 0.000 0.794 26 Y N 0.233 120.435 120.300 -0.163 0.000 2.471 26 Y HA 0.165 4.720 4.550 0.009 0.000 0.286 26 Y C 2.193 177.928 175.900 -0.274 0.000 1.188 26 Y CA -0.484 57.481 58.100 -0.225 0.000 1.286 26 Y CB -1.343 36.840 38.460 -0.462 0.000 1.072 26 Y HN -0.001 nan 8.280 nan 0.000 0.517 27 I N -3.850 116.524 120.570 -0.326 0.000 3.428 27 I HA -0.056 4.119 4.170 0.009 0.000 0.286 27 I C 0.065 176.003 176.117 -0.298 0.000 1.287 27 I CA 0.718 61.796 61.300 -0.371 0.000 1.396 27 I CB -0.409 37.295 38.000 -0.494 0.000 1.062 27 I HN -0.048 nan 8.210 nan 0.000 0.471 28 Y N 2.755 123.103 120.300 0.080 0.000 2.867 28 Y HA 0.611 5.166 4.550 0.009 0.000 0.351 28 Y C 1.178 177.155 175.900 0.129 0.000 1.046 28 Y CA -0.812 57.343 58.100 0.092 0.000 1.520 28 Y CB -0.346 38.147 38.460 0.055 0.000 1.337 28 Y HN 0.102 nan 8.280 nan 0.000 0.525 29 G N 0.047 108.994 108.800 0.245 0.000 2.613 29 G HA2 0.614 4.580 3.960 0.009 0.000 0.303 29 G HA3 0.614 4.580 3.960 0.009 0.000 0.303 29 G C -0.617 174.424 174.900 0.235 0.000 1.312 29 G CA -0.567 44.662 45.100 0.215 0.000 1.036 29 G HN 0.247 nan 8.290 nan 0.000 0.513 30 S N -1.810 114.002 115.700 0.187 0.000 2.607 30 S HA 0.413 4.889 4.470 0.009 0.000 0.273 30 S C 0.148 174.828 174.600 0.133 0.000 1.148 30 S CA -0.907 57.398 58.200 0.175 0.000 0.833 30 S CB 2.011 65.311 63.200 0.166 0.000 1.130 30 S HN 0.434 nan 8.310 nan 0.000 0.470 31 N N 0.101 118.830 118.700 0.048 0.000 2.436 31 N HA 0.104 4.849 4.740 0.009 0.000 0.178 31 N C -0.029 175.462 175.510 -0.032 0.000 1.026 31 N CA 0.730 53.796 53.050 0.027 0.000 0.880 31 N CB -0.034 38.392 38.487 -0.102 0.000 1.061 31 N HN 0.552 nan 8.380 nan 0.000 0.434 32 Q N 0.851 120.549 119.800 -0.170 0.000 2.166 32 Q HA 0.270 4.615 4.340 0.009 0.000 0.226 32 Q C -0.572 175.404 176.000 -0.040 0.000 0.989 32 Q CA -0.113 55.607 55.803 -0.138 0.000 0.966 32 Q CB 0.835 29.424 28.738 -0.248 0.000 1.173 32 Q HN 0.068 nan 8.270 nan 0.000 0.509 33 E N 0.939 121.116 120.200 -0.039 0.000 2.052 33 E HA 0.235 4.591 4.350 0.009 0.000 0.283 33 E C -0.625 175.965 176.600 -0.017 0.000 1.071 33 E CA -0.068 56.310 56.400 -0.036 0.000 0.851 33 E CB 0.276 29.952 29.700 -0.041 0.000 1.066 33 E HN 0.295 nan 8.360 nan 0.000 0.396 34 L N 1.878 123.099 121.223 -0.003 0.000 2.358 34 L HA 0.306 4.652 4.340 0.009 0.000 0.268 34 L C 0.426 177.289 176.870 -0.011 0.000 1.032 34 L CA -0.933 53.912 54.840 0.009 0.000 0.805 34 L CB 0.969 43.051 42.059 0.038 0.000 1.253 34 L HN 0.365 nan 8.230 nan 0.000 0.452 35 D N 2.186 122.575 120.400 -0.018 0.000 2.896 35 D HA 0.464 5.109 4.640 0.009 0.000 0.240 35 D C -0.280 175.995 176.300 -0.042 0.000 1.193 35 D CA 0.295 54.275 54.000 -0.033 0.000 0.983 35 D CB 0.656 41.432 40.800 -0.041 0.000 1.074 35 D HN 0.552 nan 8.370 nan 0.000 0.496 36 A N 0.029 122.831 122.820 -0.031 0.000 2.608 36 A HA 0.488 4.813 4.320 0.009 0.000 0.292 36 A C -0.358 177.216 177.584 -0.017 0.000 1.066 36 A CA -0.754 51.266 52.037 -0.029 0.000 0.676 36 A CB 1.208 20.194 19.000 -0.024 0.000 1.277 36 A HN 0.014 nan 8.150 nan 0.000 0.413 37 T N 1.844 116.387 114.554 -0.019 0.000 2.729 37 T HA 0.501 4.856 4.350 0.009 0.000 0.296 37 T C 0.318 175.031 174.700 0.022 0.000 0.928 37 T CA 0.236 62.328 62.100 -0.015 0.000 1.045 37 T CB -0.047 68.797 68.868 -0.040 0.000 0.902 37 T HN 1.540 nan 8.240 nan 0.000 0.500 38 V N 1.642 121.581 119.914 0.042 0.000 2.881 38 V HA 0.804 4.929 4.120 0.009 0.000 0.316 38 V C 0.804 176.969 176.094 0.118 0.000 1.070 38 V CA -0.745 61.614 62.300 0.099 0.000 0.976 38 V CB 1.728 33.610 31.823 0.099 0.000 1.038 38 V HN 0.817 nan 8.190 nan 0.000 0.446 39 T N -1.626 113.042 114.554 0.191 0.000 3.085 39 T HA 0.753 5.108 4.350 0.009 0.000 0.264 39 T C 0.232 175.083 174.700 0.252 0.000 1.019 39 T CA 0.402 62.635 62.100 0.221 0.000 0.910 39 T CB 0.004 69.046 68.868 0.290 0.000 1.059 39 T HN 1.898 nan 8.240 nan 0.000 0.542 40 A N 0.864 123.799 122.820 0.193 0.000 2.577 40 A HA 0.704 5.029 4.320 0.009 0.000 0.297 40 A C -1.672 176.000 177.584 0.146 0.000 1.060 40 A CA -0.959 51.184 52.037 0.176 0.000 0.697 40 A CB 1.389 20.462 19.000 0.121 0.000 1.281 40 A HN 0.049 nan 8.150 nan 0.000 0.402 41 K N 1.165 121.665 120.400 0.166 0.000 2.443 41 K HA 0.482 4.807 4.320 0.009 0.000 0.252 41 K C -0.853 175.973 176.600 0.377 0.000 0.933 41 K CA -0.444 55.974 56.287 0.217 0.000 0.792 41 K CB 2.317 34.839 32.500 0.036 0.000 1.185 41 K HN 0.834 nan 8.250 nan 0.000 0.425 42 R N 2.778 123.509 120.500 0.386 0.000 2.445 42 R HA 0.359 4.705 4.340 0.009 0.000 0.308 42 R C -1.193 175.229 176.300 0.202 0.000 0.961 42 R CA -0.559 55.691 56.100 0.251 0.000 0.862 42 R CB 0.662 31.044 30.300 0.136 0.000 1.144 42 R HN 0.454 nan 8.270 nan 0.000 0.447 43 F N 5.092 124.838 119.950 -0.339 0.000 2.303 43 F HA 0.616 5.147 4.527 0.008 0.000 0.368 43 F C -0.320 175.354 175.800 -0.209 0.000 1.105 43 F CA -0.029 57.548 58.000 -0.706 0.000 1.153 43 F CB 0.815 39.149 39.000 -1.110 0.000 1.362 43 F HN 0.680 nan 8.300 nan 0.000 0.511 44 G N 2.073 110.661 108.800 -0.353 0.000 2.706 44 G HA2 0.627 4.593 3.960 0.009 0.000 0.307 44 G HA3 0.627 4.593 3.960 0.009 0.000 0.307 44 G C -0.535 174.374 174.900 0.015 0.000 1.307 44 G CA -0.260 44.731 45.100 -0.181 0.000 0.790 44 G HN 1.368 nan 8.290 nan 0.000 0.503 45 G N -0.985 107.850 108.800 0.058 0.000 2.592 45 G HA2 0.005 3.971 3.960 0.009 0.000 0.684 45 G HA3 0.005 3.971 3.960 0.009 0.000 0.684 45 G C 0.534 175.476 174.900 0.071 0.000 1.291 45 G CA 0.450 45.550 45.100 -0.001 0.000 0.891 45 G HN 0.961 nan 8.290 nan 0.000 0.544 46 N N -0.050 118.692 118.700 0.069 0.000 2.060 46 N HA -0.136 4.609 4.740 0.009 0.000 0.195 46 N C 2.273 177.971 175.510 0.312 0.000 1.028 46 N CA 1.603 54.779 53.050 0.210 0.000 0.861 46 N CB -0.228 38.308 38.487 0.081 0.000 1.029 46 N HN 0.492 nan 8.380 nan 0.000 0.428 47 R N 0.445 121.075 120.500 0.215 0.000 2.193 47 R HA -0.030 4.316 4.340 0.009 0.000 0.229 47 R C 1.828 178.225 176.300 0.163 0.000 1.110 47 R CA 1.226 57.459 56.100 0.222 0.000 0.988 47 R CB -0.958 29.487 30.300 0.241 0.000 0.871 47 R HN 0.556 nan 8.270 nan 0.000 0.458 48 T N -3.324 111.252 114.554 0.037 0.000 3.067 48 T HA -0.008 4.347 4.350 0.009 0.000 0.261 48 T C 1.758 176.546 174.700 0.146 0.000 1.110 48 T CA 1.070 63.163 62.100 -0.013 0.000 1.113 48 T CB -0.065 68.610 68.868 -0.323 0.000 0.917 48 T HN 0.004 nan 8.240 nan 0.000 0.499 49 T N 1.737 116.346 114.554 0.092 0.000 2.708 49 T HA 0.046 4.401 4.350 0.009 0.000 0.266 49 T C 1.889 176.562 174.700 -0.046 0.000 1.037 49 T CA 1.503 63.592 62.100 -0.019 0.000 1.146 49 T CB -0.742 67.959 68.868 -0.278 0.000 0.865 49 T HN 0.622 nan 8.240 nan 0.000 0.435 50 G N -0.286 108.502 108.800 -0.019 0.000 3.434 50 G HA2 0.189 4.154 3.960 0.009 0.000 0.258 50 G HA3 0.189 4.154 3.960 0.009 0.000 0.258 50 G C -0.032 175.017 174.900 0.249 0.000 1.128 50 G CA -0.516 44.658 45.100 0.124 0.000 0.792 50 G HN 0.478 nan 8.290 nan 0.000 0.539 51 Y N 1.478 121.876 120.300 0.164 0.000 2.544 51 Y HA 0.206 4.762 4.550 0.009 0.000 0.330 51 Y C 0.166 176.161 175.900 0.158 0.000 1.136 51 Y CA -1.048 57.170 58.100 0.196 0.000 1.417 51 Y CB 0.304 38.933 38.460 0.282 0.000 1.229 51 Y HN 0.144 nan 8.280 nan 0.000 0.532 52 N N 7.551 125.882 118.700 -0.615 0.000 2.501 52 N HA 0.065 4.810 4.740 0.009 0.000 0.245 52 N C 0.891 175.784 175.510 -1.028 0.000 0.974 52 N CA -0.742 51.966 53.050 -0.570 0.000 0.941 52 N CB 0.288 38.619 38.487 -0.261 0.000 1.122 52 N HN 0.926 nan 8.380 nan 0.000 0.507 53 W N 4.816 125.427 121.300 -1.147 0.000 2.421 53 W HA -0.069 4.595 4.660 0.007 0.000 0.270 53 W C 0.303 176.436 176.519 -0.643 0.000 1.233 53 W CA 0.702 57.408 57.345 -1.065 0.000 1.226 53 W CB -0.241 28.245 29.460 -1.624 0.000 1.121 53 W HN 0.574 nan 8.180 nan 0.000 0.579 54 E N 1.352 120.751 120.200 -1.335 0.000 2.150 54 E HA -0.204 4.151 4.350 0.009 0.000 0.193 54 E C 1.251 177.428 176.600 -0.704 0.000 0.985 54 E CA 1.738 57.417 56.400 -1.201 0.000 0.814 54 E CB -0.210 28.943 29.700 -0.912 0.000 0.752 54 E HN 0.456 nan 8.360 nan 0.000 0.466 55 N N -1.405 116.931 118.700 -0.607 0.000 2.118 55 N HA 0.063 4.808 4.740 0.009 0.000 0.226 55 N C -0.361 174.708 175.510 -0.734 0.000 1.305 55 N CA 0.242 52.931 53.050 -0.601 0.000 0.890 55 N CB 0.103 38.253 38.487 -0.561 0.000 1.118 55 N HN 0.014 nan 8.380 nan 0.000 0.511 56 N N -1.601 116.762 118.700 -0.561 0.000 2.909 56 N HA -0.182 4.563 4.740 0.009 0.000 0.242 56 N C -1.242 174.159 175.510 -0.182 0.000 0.975 56 N CA 0.587 53.460 53.050 -0.295 0.000 0.921 56 N CB -1.396 36.960 38.487 -0.218 0.000 1.112 56 N HN 0.120 nan 8.380 nan 0.000 0.581 57 F N 1.200 121.084 119.950 -0.109 0.000 2.406 57 F HA 0.532 5.063 4.527 0.008 0.000 0.327 57 F C 1.404 177.233 175.800 0.049 0.000 1.153 57 F CA -0.366 57.614 58.000 -0.034 0.000 1.218 57 F CB 0.964 39.917 39.000 -0.077 0.000 1.215 57 F HN 0.071 nan 8.300 nan 0.000 0.570 58 S N 0.864 116.772 115.700 0.346 0.000 2.625 58 S HA 0.471 4.946 4.470 0.009 0.000 0.271 58 S C -1.490 173.274 174.600 0.273 0.000 1.161 58 S CA -1.151 57.244 58.200 0.325 0.000 0.820 58 S CB 2.162 65.607 63.200 0.408 0.000 1.137 58 S HN 0.630 nan 8.310 nan 0.000 0.470 59 N N -0.326 118.558 118.700 0.307 0.000 2.314 59 N HA 0.517 5.263 4.740 0.009 0.000 0.294 59 N C 0.619 176.340 175.510 0.351 0.000 1.029 59 N CA -0.159 53.088 53.050 0.328 0.000 0.845 59 N CB 2.174 40.940 38.487 0.465 0.000 1.321 59 N HN 0.818 nan 8.380 nan 0.000 0.481 60 A N 2.569 125.555 122.820 0.276 0.000 2.119 60 A HA 0.246 4.571 4.320 0.009 0.000 0.217 60 A C 1.232 178.907 177.584 0.152 0.000 1.153 60 A CA 1.305 53.448 52.037 0.177 0.000 0.692 60 A CB -0.945 18.118 19.000 0.106 0.000 0.799 60 A HN 1.045 nan 8.150 nan 0.000 0.458 61 G N -0.425 108.525 108.800 0.250 0.000 2.575 61 G HA2 -0.320 3.645 3.960 0.009 0.000 0.267 61 G HA3 -0.320 3.645 3.960 0.009 0.000 0.267 61 G C 1.129 175.866 174.900 -0.272 0.000 1.264 61 G CA 1.265 46.445 45.100 0.133 0.000 0.935 61 G HN 1.491 nan 8.290 nan 0.000 0.568 62 S N -0.313 115.190 115.700 -0.328 0.000 2.500 62 S HA -0.058 4.417 4.470 0.009 0.000 0.239 62 S C 1.494 175.912 174.600 -0.304 0.000 0.989 62 S CA 1.975 59.925 58.200 -0.416 0.000 0.951 62 S CB -0.051 62.946 63.200 -0.339 0.000 0.759 62 S HN 0.572 nan 8.310 nan 0.000 0.523 63 D N -0.048 120.234 120.400 -0.196 0.000 2.224 63 D HA -0.009 4.636 4.640 0.009 0.000 0.205 63 D C 0.278 176.581 176.300 0.004 0.000 0.965 63 D CA 0.763 54.709 54.000 -0.090 0.000 0.852 63 D CB 0.028 40.805 40.800 -0.039 0.000 0.947 63 D HN 0.611 nan 8.370 nan 0.000 0.494 64 W N 0.878 122.004 121.300 -0.291 0.000 1.409 64 W HA 0.169 4.834 4.660 0.008 0.000 0.317 64 W C -0.506 175.823 176.519 -0.316 0.000 0.947 64 W CA -0.372 56.774 57.345 -0.332 0.000 1.333 64 W CB -0.112 29.123 29.460 -0.375 0.000 1.459 64 W HN -0.183 nan 8.180 nan 0.000 0.409 65 L N 4.811 125.842 121.223 -0.320 0.000 3.858 65 L HA -0.371 3.974 4.340 0.009 0.000 0.425 65 L C 0.893 177.834 176.870 0.120 0.000 1.177 65 L CA 1.401 56.151 54.840 -0.148 0.000 0.943 65 L CB -2.114 39.934 42.059 -0.017 0.000 1.861 65 L HN 0.512 nan 8.230 nan 0.000 0.985 66 H N -4.078 115.122 119.070 0.215 0.000 2.713 66 H HA -0.192 4.370 4.556 0.009 0.000 0.311 66 H C 0.233 175.745 175.328 0.307 0.000 1.175 66 H CA 0.955 57.152 56.048 0.248 0.000 1.143 66 H CB -1.678 28.196 29.762 0.188 0.000 1.434 66 H HN 0.381 nan 8.280 nan 0.000 0.418 67 Y N 0.597 121.003 120.300 0.176 0.000 2.377 67 Y HA 0.195 4.750 4.550 0.009 0.000 0.330 67 Y C 0.961 176.907 175.900 0.077 0.000 1.108 67 Y CA 0.084 58.263 58.100 0.133 0.000 1.308 67 Y CB 1.155 39.738 38.460 0.204 0.000 1.216 67 Y HN 0.061 nan 8.280 nan 0.000 0.518 68 S N 4.257 119.981 115.700 0.040 0.000 2.422 68 S HA 0.487 4.962 4.470 0.009 0.000 0.308 68 S C -0.814 173.752 174.600 -0.056 0.000 1.097 68 S CA -0.675 57.498 58.200 -0.046 0.000 1.099 68 S CB 0.309 63.340 63.200 -0.283 0.000 0.976 68 S HN 0.753 nan 8.310 nan 0.000 0.471 69 D N 0.414 120.860 120.400 0.077 0.000 3.145 69 D HA 0.184 4.829 4.640 0.009 0.000 0.345 69 D C 0.228 176.690 176.300 0.270 0.000 1.391 69 D CA -0.522 53.547 54.000 0.116 0.000 0.930 69 D CB -0.257 40.643 40.800 0.166 0.000 1.451 69 D HN 0.301 nan 8.370 nan 0.000 0.555 70 T N -3.207 111.486 114.554 0.232 0.000 3.206 70 T HA 0.067 4.422 4.350 0.009 0.000 0.253 70 T C 1.167 175.843 174.700 -0.039 0.000 1.042 70 T CA -0.240 61.904 62.100 0.073 0.000 0.931 70 T CB -0.872 67.971 68.868 -0.043 0.000 1.029 70 T HN 0.395 nan 8.240 nan 0.000 0.564 71 Y N 2.350 122.639 120.300 -0.018 0.000 2.102 71 Y HA -0.196 4.359 4.550 0.008 0.000 0.280 71 Y C 1.766 177.635 175.900 -0.051 0.000 1.178 71 Y CA 1.447 59.520 58.100 -0.046 0.000 1.146 71 Y CB -0.512 37.922 38.460 -0.043 0.000 0.968 71 Y HN 0.269 nan 8.280 nan 0.000 0.504 72 L N -0.665 120.523 121.223 -0.059 0.000 2.131 72 L HA -0.244 4.101 4.340 0.009 0.000 0.210 72 L C 2.417 179.147 176.870 -0.234 0.000 1.092 72 L CA 1.113 55.878 54.840 -0.125 0.000 0.759 72 L CB -0.541 41.589 42.059 0.118 0.000 0.903 72 L HN 0.334 nan 8.230 nan 0.000 0.435 73 L N -0.696 120.300 121.223 -0.378 0.000 2.072 73 L HA -0.167 4.179 4.340 0.009 0.000 0.205 73 L C 2.518 179.139 176.870 -0.414 0.000 1.079 73 L CA 1.202 55.669 54.840 -0.622 0.000 0.752 73 L CB -0.376 40.786 42.059 -1.495 0.000 0.906 73 L HN 0.233 nan 8.230 nan 0.000 0.436 74 E N -0.027 119.952 120.200 -0.367 0.000 2.031 74 E HA -0.268 4.087 4.350 0.009 0.000 0.193 74 E C 1.659 178.178 176.600 -0.134 0.000 0.994 74 E CA 1.632 57.995 56.400 -0.062 0.000 0.800 74 E CB -0.129 29.565 29.700 -0.010 0.000 0.752 74 E HN 0.392 nan 8.360 nan 0.000 0.447 75 D N -0.290 119.885 120.400 -0.375 0.000 2.219 75 D HA -0.068 4.577 4.640 0.009 0.000 0.205 75 D C 1.867 178.072 176.300 -0.157 0.000 0.970 75 D CA 1.176 54.964 54.000 -0.353 0.000 0.851 75 D CB -0.104 40.250 40.800 -0.743 0.000 0.943 75 D HN 0.185 nan 8.370 nan 0.000 0.488 76 G N -1.174 107.555 108.800 -0.119 0.000 2.813 76 G HA2 0.162 4.127 3.960 0.009 0.000 0.209 76 G HA3 0.162 4.127 3.960 0.009 0.000 0.209 76 G C 1.166 176.082 174.900 0.027 0.000 1.150 76 G CA 0.332 45.435 45.100 0.005 0.000 0.785 76 G HN 0.518 nan 8.290 nan 0.000 0.535 77 G N -0.671 108.145 108.800 0.027 0.000 2.221 77 G HA2 -0.223 3.742 3.960 0.009 0.000 0.265 77 G HA3 -0.223 3.742 3.960 0.009 0.000 0.265 77 G C 0.197 175.171 174.900 0.124 0.000 1.041 77 G CA 0.084 45.230 45.100 0.076 0.000 0.807 77 G HN 0.696 nan 8.290 nan 0.000 0.502 78 V N 1.081 121.090 119.914 0.158 0.000 2.521 78 V HA 0.267 4.392 4.120 0.009 0.000 0.286 78 V C -1.157 175.175 176.094 0.397 0.000 1.034 78 V CA -1.094 61.337 62.300 0.218 0.000 1.045 78 V CB 1.100 32.990 31.823 0.112 0.000 0.974 78 V HN 0.184 nan 8.190 nan 0.000 0.480 79 P HA 0.055 nan 4.420 nan 0.000 0.262 79 P C 0.678 178.076 177.300 0.164 0.000 1.182 79 P CA 0.128 63.329 63.100 0.169 0.000 0.761 79 P CB 0.380 32.143 31.700 0.105 0.000 0.795 80 K N 2.509 122.828 120.400 -0.135 0.000 2.218 80 K HA -0.141 4.184 4.320 0.009 0.000 0.205 80 K C 2.033 178.438 176.600 -0.325 0.000 1.046 80 K CA 1.676 57.556 56.287 -0.679 0.000 0.933 80 K CB -0.562 31.521 32.500 -0.695 0.000 0.728 80 K HN 0.615 nan 8.250 nan 0.000 0.454 81 G N 0.830 109.570 108.800 -0.101 0.000 2.679 81 G HA2 -0.174 3.791 3.960 0.009 0.000 0.212 81 G HA3 -0.174 3.791 3.960 0.009 0.000 0.212 81 G C 0.735 175.670 174.900 0.058 0.000 1.137 81 G CA 0.228 45.311 45.100 -0.029 0.000 0.787 81 G HN 0.363 nan 8.290 nan 0.000 0.534 82 E N -0.932 119.359 120.200 0.151 0.000 2.538 82 E HA 0.082 4.437 4.350 0.009 0.000 0.207 82 E C 1.090 177.855 176.600 0.275 0.000 1.002 82 E CA -0.696 55.817 56.400 0.188 0.000 0.952 82 E CB 0.159 29.965 29.700 0.177 0.000 1.031 82 E HN 0.400 nan 8.360 nan 0.000 0.476 83 W N 1.271 122.559 121.300 -0.020 0.000 2.364 83 W HA -0.075 4.590 4.660 0.009 0.000 0.281 83 W C 1.821 178.272 176.519 -0.113 0.000 1.219 83 W CA 0.853 58.169 57.345 -0.048 0.000 1.220 83 W CB -0.209 29.232 29.460 -0.031 0.000 1.127 83 W HN -0.021 nan 8.180 nan 0.000 0.556 84 S N -1.550 114.220 115.700 0.116 0.000 2.556 84 S HA 0.061 4.536 4.470 0.009 0.000 0.216 84 S C 0.565 175.129 174.600 -0.061 0.000 0.970 84 S CA 0.054 58.240 58.200 -0.024 0.000 0.912 84 S CB 0.031 63.230 63.200 -0.001 0.000 0.790 84 S HN -0.102 nan 8.310 nan 0.000 0.504 85 T N 4.821 119.370 114.554 -0.008 0.000 2.832 85 T HA 0.258 4.613 4.350 0.009 0.000 0.296 85 T C -2.634 172.018 174.700 -0.080 0.000 0.968 85 T CA -1.208 60.887 62.100 -0.009 0.000 1.107 85 T CB 0.844 69.757 68.868 0.075 0.000 0.916 85 T HN -0.016 nan 8.240 nan 0.000 0.517 86 P HA 0.149 nan 4.420 nan 0.000 0.262 86 P C 0.457 177.655 177.300 -0.169 0.000 1.182 86 P CA 0.514 63.395 63.100 -0.365 0.000 0.761 86 P CB 0.205 31.524 31.700 -0.635 0.000 0.795 87 A N 2.688 125.512 122.820 0.006 0.000 2.829 87 A HA -0.269 4.056 4.320 0.009 0.000 0.267 87 A C 1.978 179.712 177.584 0.250 0.000 1.370 87 A CA 1.596 53.795 52.037 0.270 0.000 0.900 87 A CB -2.679 16.615 19.000 0.491 0.000 1.044 87 A HN 0.613 nan 8.150 nan 0.000 0.691 88 S N -1.299 114.490 115.700 0.149 0.000 2.400 88 S HA -0.146 4.329 4.470 0.009 0.000 0.232 88 S C 1.665 176.323 174.600 0.095 0.000 1.025 88 S CA 1.565 59.848 58.200 0.139 0.000 0.993 88 S CB -0.721 62.541 63.200 0.103 0.000 0.808 88 S HN 1.083 nan 8.310 nan 0.000 0.478 89 V N 1.441 121.382 119.914 0.045 0.000 2.343 89 V HA -0.125 4.000 4.120 0.009 0.000 0.247 89 V C 2.656 178.645 176.094 -0.175 0.000 1.051 89 V CA 1.762 64.013 62.300 -0.081 0.000 1.036 89 V CB -0.649 31.073 31.823 -0.169 0.000 0.654 89 V HN 0.497 nan 8.190 nan 0.000 0.451 90 V N 0.579 120.379 119.914 -0.189 0.000 2.407 90 V HA -0.184 3.941 4.120 0.009 0.000 0.245 90 V C 2.750 178.927 176.094 0.139 0.000 1.041 90 V CA 2.243 64.420 62.300 -0.204 0.000 1.040 90 V CB -0.912 30.883 31.823 -0.047 0.000 0.671 90 V HN 0.821 nan 8.190 nan 0.000 0.455 91 T N -3.124 111.591 114.554 0.269 0.000 2.867 91 T HA -0.180 4.175 4.350 0.009 0.000 0.268 91 T C 1.799 176.674 174.700 0.292 0.000 1.057 91 T CA 1.875 64.216 62.100 0.402 0.000 1.136 91 T CB -0.559 68.553 68.868 0.408 0.000 0.874 91 T HN 0.400 nan 8.240 nan 0.000 0.466 92 T N 1.193 115.865 114.554 0.196 0.000 2.777 92 T HA 0.085 4.440 4.350 0.009 0.000 0.266 92 T C 1.279 176.053 174.700 0.123 0.000 1.040 92 T CA 1.064 63.248 62.100 0.140 0.000 1.141 92 T CB -0.578 68.357 68.868 0.111 0.000 0.868 92 T HN 0.411 nan 8.240 nan 0.000 0.444 93 F N 1.247 121.189 119.950 -0.014 0.000 2.095 93 F HA -0.169 4.364 4.527 0.009 0.000 0.298 93 F C 2.446 178.251 175.800 0.010 0.000 1.104 93 F CA 1.884 59.869 58.000 -0.025 0.000 1.232 93 F CB -0.287 38.645 39.000 -0.112 0.000 0.987 93 F HN 0.220 nan 8.300 nan 0.000 0.475 94 H N -0.119 119.004 119.070 0.088 0.000 2.395 94 H HA -0.067 4.494 4.556 0.009 0.000 0.299 94 H C 1.869 177.105 175.328 -0.153 0.000 1.070 94 H CA 1.912 57.895 56.048 -0.108 0.000 1.356 94 H CB -0.559 29.028 29.762 -0.292 0.000 1.401 94 H HN 0.189 nan 8.280 nan 0.000 0.524 95 D N 0.353 120.716 120.400 -0.062 0.000 2.117 95 D HA -0.127 4.518 4.640 0.009 0.000 0.197 95 D C 1.984 178.198 176.300 -0.144 0.000 0.987 95 D CA 1.115 55.068 54.000 -0.079 0.000 0.829 95 D CB -0.045 40.795 40.800 0.066 0.000 0.961 95 D HN 0.398 nan 8.370 nan 0.000 0.460 96 K N 0.493 120.811 120.400 -0.137 0.000 2.057 96 K HA -0.054 4.272 4.320 0.009 0.000 0.207 96 K C 2.126 178.600 176.600 -0.211 0.000 1.049 96 K CA 1.124 57.313 56.287 -0.163 0.000 0.931 96 K CB -0.072 32.315 32.500 -0.188 0.000 0.714 96 K HN 0.029 nan 8.250 nan 0.000 0.440 97 A N 1.545 124.197 122.820 -0.280 0.000 1.877 97 A HA -0.140 4.185 4.320 0.009 0.000 0.216 97 A C 2.141 179.594 177.584 -0.218 0.000 1.186 97 A CA 1.253 53.144 52.037 -0.244 0.000 0.620 97 A CB -0.710 18.164 19.000 -0.211 0.000 0.822 97 A HN 0.153 nan 8.150 nan 0.000 0.443 98 L N 0.536 121.564 121.223 -0.326 0.000 2.042 98 L HA -0.209 4.136 4.340 0.009 0.000 0.210 98 L C 2.982 179.758 176.870 -0.157 0.000 1.076 98 L CA 1.745 56.419 54.840 -0.277 0.000 0.749 98 L CB -0.574 41.259 42.059 -0.377 0.000 0.893 98 L HN 0.636 nan 8.230 nan 0.000 0.432 99 S N -1.065 114.552 115.700 -0.139 0.000 2.447 99 S HA -0.093 4.382 4.470 0.009 0.000 0.233 99 S C 1.666 176.219 174.600 -0.079 0.000 1.006 99 S CA 0.602 58.748 58.200 -0.090 0.000 0.957 99 S CB -0.118 63.037 63.200 -0.075 0.000 0.773 99 S HN 0.284 nan 8.310 nan 0.000 0.507 100 K N 1.318 121.663 120.400 -0.091 0.000 2.387 100 K HA 0.223 4.549 4.320 0.009 0.000 0.198 100 K C -0.320 176.246 176.600 -0.057 0.000 1.022 100 K CA 0.095 56.339 56.287 -0.072 0.000 1.128 100 K CB -0.506 31.945 32.500 -0.081 0.000 0.853 100 K HN 0.515 nan 8.250 nan 0.000 0.523 101 N N -0.077 118.588 118.700 -0.059 0.000 2.754 101 N HA -0.149 4.596 4.740 0.009 0.000 0.248 101 N C -0.912 174.590 175.510 -0.013 0.000 1.093 101 N CA 0.439 53.467 53.050 -0.037 0.000 0.699 101 N CB -1.775 36.695 38.487 -0.028 0.000 1.016 101 N HN -0.087 nan 8.380 nan 0.000 0.552 102 V N 1.313 121.212 119.914 -0.025 0.000 2.385 102 V HA 0.219 4.344 4.120 0.009 0.000 0.269 102 V C -0.747 175.374 176.094 0.045 0.000 1.043 102 V CA -1.028 61.285 62.300 0.022 0.000 0.906 102 V CB 1.423 33.243 31.823 -0.005 0.000 0.995 102 V HN 0.140 nan 8.190 nan 0.000 0.467 103 P HA -0.067 nan 4.420 nan 0.000 0.229 103 P C -0.179 177.175 177.300 0.090 0.000 1.160 103 P CA 0.823 64.018 63.100 0.158 0.000 0.777 103 P CB 0.302 32.188 31.700 0.309 0.000 0.814 104 Y N -0.374 119.899 120.300 -0.045 0.000 2.373 104 Y HA 0.406 4.961 4.550 0.008 0.000 0.336 104 Y C -0.652 175.178 175.900 -0.117 0.000 0.979 104 Y CA -0.456 57.504 58.100 -0.233 0.000 1.080 104 Y CB 1.891 39.991 38.460 -0.600 0.000 1.190 104 Y HN -0.360 nan 8.280 nan 0.000 0.446 105 T N 6.840 121.329 114.554 -0.108 0.000 2.812 105 T HA 0.412 4.767 4.350 0.009 0.000 0.282 105 T C -1.710 172.941 174.700 -0.082 0.000 0.990 105 T CA -0.512 61.607 62.100 0.031 0.000 0.960 105 T CB 1.122 70.006 68.868 0.027 0.000 0.948 105 T HN 0.451 nan 8.240 nan 0.000 0.438 106 L N 5.440 126.681 121.223 0.029 0.000 2.319 106 L HA 0.615 4.960 4.340 0.009 0.000 0.281 106 L C -1.315 175.475 176.870 -0.134 0.000 1.005 106 L CA -0.678 54.066 54.840 -0.160 0.000 0.828 106 L CB 0.571 42.468 42.059 -0.271 0.000 1.227 106 L HN 0.487 nan 8.230 nan 0.000 0.415 107 I N 4.209 124.642 120.570 -0.227 0.000 2.354 107 I HA 0.304 4.479 4.170 0.009 0.000 0.292 107 I C 0.341 176.543 176.117 0.141 0.000 0.989 107 I CA -0.267 61.022 61.300 -0.019 0.000 1.188 107 I CB 1.519 39.467 38.000 -0.087 0.000 1.342 107 I HN 0.550 nan 8.210 nan 0.000 0.457 108 T N 7.341 122.044 114.554 0.250 0.000 2.851 108 T HA 0.489 4.844 4.350 0.009 0.000 0.298 108 T C 0.432 175.342 174.700 0.350 0.000 0.977 108 T CA -0.188 62.048 62.100 0.226 0.000 1.126 108 T CB 0.620 69.552 68.868 0.106 0.000 0.916 108 T HN 0.260 nan 8.240 nan 0.000 0.529 109 L N 2.717 124.120 121.223 0.300 0.000 2.358 109 L HA 0.489 4.834 4.340 0.009 0.000 0.268 109 L C 0.051 177.118 176.870 0.328 0.000 1.032 109 L CA -1.275 53.762 54.840 0.329 0.000 0.805 109 L CB 1.149 43.313 42.059 0.175 0.000 1.253 109 L HN 0.437 nan 8.230 nan 0.000 0.452 110 Q N 0.636 120.652 119.800 0.361 0.000 2.274 110 Q HA 0.488 4.833 4.340 0.009 0.000 0.256 110 Q C 0.022 176.220 176.000 0.330 0.000 0.927 110 Q CA -0.042 55.937 55.803 0.293 0.000 0.939 110 Q CB 1.787 30.675 28.738 0.249 0.000 1.201 110 Q HN 0.680 nan 8.270 nan 0.000 0.426 111 A N 1.552 124.533 122.820 0.268 0.000 2.474 111 A HA 0.432 4.757 4.320 0.009 0.000 0.221 111 A C 1.511 179.059 177.584 -0.061 0.000 1.298 111 A CA 0.521 52.774 52.037 0.361 0.000 1.008 111 A CB 0.039 19.343 19.000 0.506 0.000 1.217 111 A HN 0.666 nan 8.150 nan 0.000 0.553 112 A N -0.688 121.783 122.820 -0.582 0.000 2.024 112 A HA 0.316 4.641 4.320 0.009 0.000 0.220 112 A C 1.964 179.228 177.584 -0.534 0.000 1.164 112 A CA 2.149 53.382 52.037 -1.339 0.000 0.643 112 A CB -0.506 17.602 19.000 -1.488 0.000 0.806 112 A HN 1.779 nan 8.150 nan 0.000 0.451 113 G N -3.906 104.673 108.800 -0.370 0.000 2.905 113 G HA2 -0.053 3.912 3.960 0.009 0.000 0.196 113 G HA3 -0.053 3.912 3.960 0.009 0.000 0.196 113 G C 0.005 174.448 174.900 -0.762 0.000 1.044 113 G CA 0.023 44.846 45.100 -0.462 0.000 0.778 113 G HN 0.496 nan 8.290 nan 0.000 0.474 114 Y N -0.260 119.877 120.300 -0.271 0.000 2.588 114 Y HA 0.663 5.218 4.550 0.008 0.000 0.343 114 Y C 0.095 175.950 175.900 -0.075 0.000 1.065 114 Y CA -0.595 57.388 58.100 -0.193 0.000 1.038 114 Y CB 2.440 40.679 38.460 -0.368 0.000 1.297 114 Y HN 0.633 nan 8.280 nan 0.000 0.467 115 V N -2.055 118.035 119.914 0.294 0.000 3.040 115 V HA 0.651 4.776 4.120 0.009 0.000 0.312 115 V C -0.369 176.003 176.094 0.463 0.000 1.115 115 V CA -1.252 61.236 62.300 0.313 0.000 0.998 115 V CB 1.682 33.580 31.823 0.125 0.000 1.042 115 V HN 0.730 nan 8.190 nan 0.000 0.433 116 S N 1.736 117.643 115.700 0.345 0.000 2.544 116 S HA 0.370 4.845 4.470 0.009 0.000 0.290 116 S C 1.236 175.854 174.600 0.029 0.000 1.276 116 S CA 0.295 58.539 58.200 0.073 0.000 1.075 116 S CB 1.080 64.312 63.200 0.053 0.000 0.849 116 S HN 1.458 nan 8.310 nan 0.000 0.494 117 A N 2.876 125.629 122.820 -0.112 0.000 2.132 117 A HA 0.210 4.536 4.320 0.009 0.000 0.213 117 A C 0.611 178.141 177.584 -0.091 0.000 1.154 117 A CA 0.777 52.771 52.037 -0.072 0.000 0.753 117 A CB -0.190 18.740 19.000 -0.117 0.000 0.826 117 A HN 0.885 nan 8.150 nan 0.000 0.469 118 D N -4.704 115.501 120.400 -0.326 0.000 2.759 118 D HA 0.474 5.120 4.640 0.009 0.000 0.321 118 D C 0.139 175.616 176.300 -1.371 0.000 1.267 118 D CA 0.097 53.631 54.000 -0.776 0.000 0.933 118 D CB 0.510 41.003 40.800 -0.511 0.000 1.431 118 D HN -0.023 nan 8.370 nan 0.000 0.504 119 G N -0.951 106.880 108.800 -1.616 0.000 4.432 119 G HA2 0.119 4.085 3.960 0.009 0.000 0.294 119 G HA3 0.119 4.085 3.960 0.009 0.000 0.294 119 G C -0.159 174.456 174.900 -0.476 0.000 1.141 119 G CA -0.516 43.978 45.100 -1.010 0.000 0.895 119 G HN 0.305 nan 8.290 nan 0.000 0.548 120 N N 1.403 119.837 118.700 -0.442 0.000 2.449 120 N HA 0.225 4.971 4.740 0.009 0.000 0.191 120 N C 1.442 176.772 175.510 -0.299 0.000 1.161 120 N CA 0.986 53.854 53.050 -0.304 0.000 0.863 120 N CB 0.743 39.063 38.487 -0.279 0.000 0.980 120 N HN 0.642 nan 8.380 nan 0.000 0.458 121 G N 1.011 109.605 108.800 -0.343 0.000 2.472 121 G HA2 -0.186 3.779 3.960 0.009 0.000 0.205 121 G HA3 -0.186 3.779 3.960 0.009 0.000 0.205 121 G C -2.847 171.718 174.900 -0.558 0.000 1.270 121 G CA -0.910 43.851 45.100 -0.565 0.000 0.974 121 G HN 0.076 nan 8.290 nan 0.000 0.542 122 P HA 0.340 nan 4.420 nan 0.000 0.262 122 P C -0.023 177.195 177.300 -0.136 0.000 1.182 122 P CA 0.267 63.214 63.100 -0.256 0.000 0.761 122 P CB 0.927 32.537 31.700 -0.149 0.000 0.795 123 V N 4.055 123.957 119.914 -0.019 0.000 2.364 123 V HA 0.128 4.253 4.120 0.009 0.000 0.272 123 V C 1.271 177.374 176.094 0.016 0.000 1.036 123 V CA -0.239 62.030 62.300 -0.051 0.000 0.880 123 V CB 0.798 32.608 31.823 -0.022 0.000 0.991 123 V HN 0.729 nan 8.190 nan 0.000 0.460 124 S N 3.607 119.292 115.700 -0.025 0.000 2.600 124 S HA 0.082 4.558 4.470 0.009 0.000 0.265 124 S C 0.989 175.576 174.600 -0.022 0.000 1.325 124 S CA 0.015 58.205 58.200 -0.017 0.000 1.002 124 S CB 0.915 64.096 63.200 -0.032 0.000 0.921 124 S HN 0.758 nan 8.310 nan 0.000 0.554 125 Q N -0.025 119.752 119.800 -0.038 0.000 2.224 125 Q HA -0.118 4.227 4.340 0.009 0.000 0.203 125 Q C 1.205 177.181 176.000 -0.039 0.000 0.970 125 Q CA 1.459 57.228 55.803 -0.056 0.000 0.865 125 Q CB -0.143 28.560 28.738 -0.058 0.000 0.922 125 Q HN 0.854 nan 8.270 nan 0.000 0.445 126 E N 0.397 120.577 120.200 -0.032 0.000 2.418 126 E HA -0.095 4.260 4.350 0.009 0.000 0.197 126 E C 0.292 176.878 176.600 -0.025 0.000 1.026 126 E CA 0.656 57.037 56.400 -0.031 0.000 0.862 126 E CB 0.283 29.963 29.700 -0.032 0.000 0.799 126 E HN 0.387 nan 8.360 nan 0.000 0.518 127 E N 0.142 120.337 120.200 -0.008 0.000 2.437 127 E HA 0.094 4.449 4.350 0.009 0.000 0.195 127 E C -0.377 176.304 176.600 0.135 0.000 1.029 127 E CA -0.097 56.316 56.400 0.021 0.000 0.948 127 E CB 0.543 30.226 29.700 -0.028 0.000 1.082 127 E HN 0.001 nan 8.360 nan 0.000 0.456 128 T N 2.055 116.641 114.554 0.053 0.000 2.934 128 T HA 0.127 4.482 4.350 0.009 0.000 0.306 128 T C 0.410 175.039 174.700 -0.117 0.000 1.042 128 T CA -0.168 61.928 62.100 -0.008 0.000 1.145 128 T CB 0.748 69.559 68.868 -0.095 0.000 0.982 128 T HN 0.205 nan 8.240 nan 0.000 0.544 129 A N 6.047 128.597 122.820 -0.451 0.000 2.531 129 A HA 0.372 4.697 4.320 0.009 0.000 0.236 129 A C -1.598 175.590 177.584 -0.661 0.000 1.062 129 A CA -1.006 50.522 52.037 -0.849 0.000 0.760 129 A CB -0.318 17.510 19.000 -1.952 0.000 0.995 129 A HN 0.616 nan 8.150 nan 0.000 0.501 130 P HA 0.423 nan 4.420 nan 0.000 0.282 130 P C -0.458 176.767 177.300 -0.125 0.000 1.249 130 P CA 0.005 62.859 63.100 -0.408 0.000 0.806 130 P CB 1.416 33.036 31.700 -0.133 0.000 0.984 131 S N -0.407 115.297 115.700 0.006 0.000 2.636 131 S HA 0.208 4.683 4.470 0.009 0.000 0.266 131 S C 0.949 175.548 174.600 -0.003 0.000 1.147 131 S CA 0.048 58.259 58.200 0.019 0.000 0.815 131 S CB 0.248 63.477 63.200 0.048 0.000 1.119 131 S HN 0.401 nan 8.310 nan 0.000 0.470 132 S N 0.471 116.134 115.700 -0.062 0.000 2.469 132 S HA -0.066 4.409 4.470 0.009 0.000 0.238 132 S C 1.366 175.862 174.600 -0.173 0.000 0.998 132 S CA 0.425 58.566 58.200 -0.098 0.000 0.957 132 S CB -0.541 62.599 63.200 -0.101 0.000 0.764 132 S HN 0.629 nan 8.310 nan 0.000 0.514 133 R N -0.143 120.189 120.500 -0.280 0.000 2.299 133 R HA 0.241 4.587 4.340 0.009 0.000 0.197 133 R C -0.548 175.309 176.300 -0.738 0.000 0.971 133 R CA 0.132 55.885 56.100 -0.579 0.000 1.030 133 R CB -0.427 29.388 30.300 -0.809 0.000 0.932 133 R HN 0.581 nan 8.270 nan 0.000 0.477 134 W N -0.008 121.231 121.300 -0.102 0.000 2.882 134 W HA 0.433 5.098 4.660 0.009 0.000 0.345 134 W C 0.016 176.527 176.519 -0.014 0.000 1.125 134 W CA -0.906 56.407 57.345 -0.054 0.000 1.167 134 W CB 1.011 30.407 29.460 -0.107 0.000 1.431 134 W HN -0.493 nan 8.180 nan 0.000 0.543 135 K N 1.589 122.186 120.400 0.328 0.000 2.324 135 K HA 0.253 4.578 4.320 0.009 0.000 0.253 135 K C -0.772 175.929 176.600 0.170 0.000 0.932 135 K CA -1.053 55.312 56.287 0.129 0.000 0.799 135 K CB 2.101 34.608 32.500 0.011 0.000 1.154 135 K HN 0.588 nan 8.250 nan 0.000 0.425 136 E N 2.011 122.215 120.200 0.007 0.000 2.338 136 E HA 0.139 4.494 4.350 0.009 0.000 0.272 136 E C -0.728 175.756 176.600 -0.193 0.000 1.029 136 E CA -0.440 55.818 56.400 -0.238 0.000 0.872 136 E CB 0.941 30.553 29.700 -0.146 0.000 1.015 136 E HN 0.123 nan 8.360 nan 0.000 0.417 137 V N 5.202 124.909 119.914 -0.346 0.000 2.465 137 V HA 0.239 4.364 4.120 0.009 0.000 0.279 137 V C -0.003 175.888 176.094 -0.339 0.000 1.045 137 V CA -0.136 62.012 62.300 -0.253 0.000 0.938 137 V CB 1.300 33.000 31.823 -0.206 0.000 0.986 137 V HN 0.635 nan 8.190 nan 0.000 0.467 138 K N 3.510 123.757 120.400 -0.255 0.000 2.397 138 K HA 0.440 4.765 4.320 0.009 0.000 0.253 138 K C -0.109 176.497 176.600 0.010 0.000 0.932 138 K CA -0.642 55.511 56.287 -0.223 0.000 0.795 138 K CB 1.732 34.190 32.500 -0.070 0.000 1.159 138 K HN 0.392 nan 8.250 nan 0.000 0.424 139 F N 1.169 121.193 119.950 0.123 0.000 2.186 139 F HA -0.011 4.521 4.527 0.009 0.000 0.299 139 F C 0.625 176.527 175.800 0.170 0.000 1.090 139 F CA 0.811 58.889 58.000 0.129 0.000 1.307 139 F CB 0.117 39.168 39.000 0.085 0.000 1.019 139 F HN 0.409 nan 8.300 nan 0.000 0.489 140 E N 0.194 120.597 120.200 0.337 0.000 2.191 140 E HA 0.131 4.486 4.350 0.009 0.000 0.263 140 E C 0.628 177.332 176.600 0.174 0.000 0.881 140 E CA -0.363 56.185 56.400 0.247 0.000 0.757 140 E CB 2.210 32.006 29.700 0.159 0.000 1.147 140 E HN 0.012 nan 8.360 nan 0.000 0.414 141 K N 2.298 122.738 120.400 0.068 0.000 2.057 141 K HA -0.119 4.206 4.320 0.009 0.000 0.207 141 K C 1.086 177.496 176.600 -0.317 0.000 1.049 141 K CA 1.477 57.479 56.287 -0.474 0.000 0.931 141 K CB -0.176 32.010 32.500 -0.523 0.000 0.714 141 K HN 0.843 nan 8.250 nan 0.000 0.440 142 G N -0.255 108.430 108.800 -0.192 0.000 2.153 142 G HA2 -0.260 3.706 3.960 0.009 0.000 0.252 142 G HA3 -0.260 3.706 3.960 0.009 0.000 0.252 142 G C -0.077 174.704 174.900 -0.197 0.000 0.994 142 G CA 0.501 45.504 45.100 -0.162 0.000 0.698 142 G HN 0.723 nan 8.290 nan 0.000 0.521 143 A N -1.072 121.584 122.820 -0.272 0.000 2.594 143 A HA 0.884 5.209 4.320 0.009 0.000 0.291 143 A C -2.853 174.543 177.584 -0.314 0.000 1.105 143 A CA -1.105 50.792 52.037 -0.233 0.000 0.694 143 A CB 1.003 19.893 19.000 -0.182 0.000 1.291 143 A HN 0.118 nan 8.150 nan 0.000 0.410 144 P HA 0.284 nan 4.420 nan 0.000 0.264 144 P C -0.715 176.506 177.300 -0.131 0.000 1.183 144 P CA 0.418 63.375 63.100 -0.238 0.000 0.763 144 P CB -0.046 31.592 31.700 -0.103 0.000 0.807 145 F N 0.855 120.814 119.950 0.014 0.000 2.444 145 F HA 0.338 4.871 4.527 0.009 0.000 0.331 145 F C 1.400 177.260 175.800 0.099 0.000 1.167 145 F CA 0.055 58.093 58.000 0.064 0.000 1.262 145 F CB 0.204 39.254 39.000 0.083 0.000 1.196 145 F HN 0.133 nan 8.300 nan 0.000 0.583 146 S N 1.686 117.618 115.700 0.387 0.000 2.536 146 S HA 0.519 4.994 4.470 0.009 0.000 0.287 146 S C 0.265 175.072 174.600 0.345 0.000 1.101 146 S CA -0.735 57.635 58.200 0.283 0.000 0.950 146 S CB 0.886 64.212 63.200 0.211 0.000 1.056 146 S HN 0.621 nan 8.310 nan 0.000 0.481 147 L N 2.931 124.338 121.223 0.307 0.000 2.554 147 L HA 0.170 4.515 4.340 0.009 0.000 0.226 147 L C 0.823 177.901 176.870 0.346 0.000 1.137 147 L CA 0.488 55.583 54.840 0.426 0.000 0.863 147 L CB -0.215 42.029 42.059 0.308 0.000 0.985 147 L HN 0.823 nan 8.230 nan 0.000 0.451 148 T N -2.048 112.626 114.554 0.201 0.000 3.401 148 T HA 0.341 4.696 4.350 0.009 0.000 0.341 148 T C -2.329 172.389 174.700 0.030 0.000 1.674 148 T CA -1.732 60.416 62.100 0.081 0.000 1.600 148 T CB 0.340 69.249 68.868 0.069 0.000 0.974 148 T HN -0.121 nan 8.240 nan 0.000 0.672 149 P HA 0.082 nan 4.420 nan 0.000 0.264 149 P C -0.414 176.832 177.300 -0.090 0.000 1.179 149 P CA 0.024 63.083 63.100 -0.068 0.000 0.763 149 P CB 0.646 32.115 31.700 -0.385 0.000 0.806 150 D N 2.300 122.702 120.400 0.003 0.000 2.344 150 D HA 0.024 4.670 4.640 0.009 0.000 0.253 150 D C 1.201 177.473 176.300 -0.047 0.000 1.255 150 D CA 0.033 54.033 54.000 0.001 0.000 0.894 150 D CB 0.344 41.184 40.800 0.067 0.000 1.067 150 D HN 0.300 nan 8.370 nan 0.000 0.492 151 T N 0.618 115.119 114.554 -0.088 0.000 3.148 151 T HA 0.022 4.377 4.350 0.009 0.000 0.253 151 T C 0.979 175.642 174.700 -0.062 0.000 1.134 151 T CA 0.167 62.202 62.100 -0.109 0.000 1.051 151 T CB 0.213 69.005 68.868 -0.127 0.000 0.959 151 T HN 0.244 nan 8.240 nan 0.000 0.525 152 E N 1.977 122.157 120.200 -0.034 0.000 2.340 152 E HA 0.090 4.445 4.350 0.009 0.000 0.194 152 E C 0.606 177.195 176.600 -0.019 0.000 0.996 152 E CA 0.335 56.722 56.400 -0.023 0.000 0.869 152 E CB -0.123 29.571 29.700 -0.010 0.000 0.835 152 E HN 0.848 nan 8.360 nan 0.000 0.493 153 D N 0.496 120.897 120.400 0.002 0.000 2.414 153 D HA 0.005 4.650 4.640 0.009 0.000 0.251 153 D C 0.401 176.656 176.300 -0.075 0.000 1.252 153 D CA -0.318 53.689 54.000 0.012 0.000 0.999 153 D CB 0.480 41.351 40.800 0.118 0.000 1.093 153 D HN -0.316 nan 8.370 nan 0.000 0.515 154 D N -1.575 118.709 120.400 -0.195 0.000 2.325 154 D HA 0.049 4.694 4.640 0.009 0.000 0.225 154 D C -0.373 175.532 176.300 -0.658 0.000 1.096 154 D CA 0.229 53.972 54.000 -0.428 0.000 0.844 154 D CB -0.135 40.329 40.800 -0.560 0.000 0.925 154 D HN 0.322 nan 8.370 nan 0.000 0.513 155 Y N -0.481 119.748 120.300 -0.118 0.000 2.536 155 Y HA 0.481 5.036 4.550 0.008 0.000 0.347 155 Y C 0.018 175.659 175.900 -0.431 0.000 1.000 155 Y CA -1.145 56.764 58.100 -0.318 0.000 1.051 155 Y CB 1.998 40.170 38.460 -0.481 0.000 1.259 155 Y HN -0.398 nan 8.280 nan 0.000 0.468 156 V N 2.490 122.219 119.914 -0.308 0.000 2.531 156 V HA 0.369 4.495 4.120 0.009 0.000 0.301 156 V C -1.445 174.524 176.094 -0.210 0.000 1.034 156 V CA -1.215 60.981 62.300 -0.174 0.000 0.865 156 V CB 1.187 32.992 31.823 -0.030 0.000 0.995 156 V HN 0.561 nan 8.190 nan 0.000 0.424 157 Y N 4.348 124.870 120.300 0.370 0.000 2.328 157 Y HA 0.414 4.967 4.550 0.006 0.000 0.337 157 Y C 1.158 177.228 175.900 0.283 0.000 1.008 157 Y CA -1.002 57.281 58.100 0.305 0.000 1.129 157 Y CB 1.591 40.231 38.460 0.301 0.000 1.185 157 Y HN 0.471 nan 8.280 nan 0.000 0.476 158 M N 1.418 121.239 119.600 0.368 0.000 2.200 158 M HA -0.119 4.366 4.480 0.009 0.000 0.265 158 M C 1.479 177.796 176.300 0.028 0.000 1.066 158 M CA 1.231 56.676 55.300 0.242 0.000 1.127 158 M CB -0.747 32.044 32.600 0.317 0.000 1.379 158 M HN 0.793 nan 8.290 nan 0.000 0.420 159 D N -0.345 120.103 120.400 0.079 0.000 2.219 159 D HA -0.193 4.453 4.640 0.009 0.000 0.205 159 D C 1.722 177.714 176.300 -0.513 0.000 0.970 159 D CA 1.069 54.999 54.000 -0.117 0.000 0.851 159 D CB -0.627 40.248 40.800 0.125 0.000 0.943 159 D HN 0.535 nan 8.370 nan 0.000 0.488 160 E N -1.080 118.927 120.200 -0.321 0.000 2.107 160 E HA -0.150 4.205 4.350 0.009 0.000 0.191 160 E C 1.686 177.954 176.600 -0.553 0.000 0.982 160 E CA 0.305 56.413 56.400 -0.487 0.000 0.809 160 E CB -0.219 29.655 29.700 0.290 0.000 0.756 160 E HN 0.175 nan 8.360 nan 0.000 0.459 161 F N 1.153 120.505 119.950 -0.998 0.000 2.102 161 F HA -0.158 4.373 4.527 0.008 0.000 0.298 161 F C 1.950 177.267 175.800 -0.805 0.000 1.105 161 F CA 1.093 58.067 58.000 -1.710 0.000 1.239 161 F CB -0.811 37.291 39.000 -1.495 0.000 0.991 161 F HN -0.102 nan 8.300 nan 0.000 0.474 162 V N 1.224 120.762 119.914 -0.626 0.000 2.407 162 V HA -0.299 3.826 4.120 0.009 0.000 0.248 162 V C 2.523 178.399 176.094 -0.364 0.000 1.055 162 V CA 1.977 63.922 62.300 -0.593 0.000 1.049 162 V CB -0.996 30.426 31.823 -0.668 0.000 0.662 162 V HN 0.498 nan 8.190 nan 0.000 0.455 163 N N -0.386 118.046 118.700 -0.446 0.000 2.120 163 N HA -0.256 4.489 4.740 0.009 0.000 0.188 163 N C 2.045 177.469 175.510 -0.144 0.000 1.024 163 N CA 1.820 54.661 53.050 -0.348 0.000 0.852 163 N CB -0.181 37.887 38.487 -0.699 0.000 1.003 163 N HN 0.584 nan 8.380 nan 0.000 0.424 164 Y N 1.663 121.828 120.300 -0.226 0.000 2.165 164 Y HA -0.118 4.437 4.550 0.008 0.000 0.286 164 Y C 2.309 178.202 175.900 -0.011 0.000 1.155 164 Y CA 1.461 59.535 58.100 -0.043 0.000 1.164 164 Y CB -0.297 38.193 38.460 0.050 0.000 0.978 164 Y HN 0.045 nan 8.280 nan 0.000 0.513 165 L N -1.493 119.782 121.223 0.087 0.000 2.056 165 L HA -0.192 4.153 4.340 0.009 0.000 0.207 165 L C 2.316 179.227 176.870 0.067 0.000 1.078 165 L CA 0.974 55.887 54.840 0.123 0.000 0.749 165 L CB -0.777 41.368 42.059 0.142 0.000 0.901 165 L HN 0.071 nan 8.230 nan 0.000 0.433 166 V N 0.307 120.226 119.914 0.009 0.000 2.427 166 V HA -0.283 3.843 4.120 0.009 0.000 0.248 166 V C 2.341 178.421 176.094 -0.022 0.000 1.051 166 V CA 1.943 64.258 62.300 0.024 0.000 1.048 166 V CB -0.779 31.050 31.823 0.009 0.000 0.666 166 V HN 0.581 nan 8.190 nan 0.000 0.456 167 N N 0.500 119.146 118.700 -0.091 0.000 2.166 167 N HA -0.238 4.507 4.740 0.009 0.000 0.186 167 N C 1.998 177.393 175.510 -0.191 0.000 1.019 167 N CA 1.760 54.737 53.050 -0.122 0.000 0.856 167 N CB 0.015 38.411 38.487 -0.150 0.000 0.993 167 N HN 0.532 nan 8.380 nan 0.000 0.426 168 K N -0.928 119.281 120.400 -0.318 0.000 2.116 168 K HA -0.092 4.233 4.320 0.009 0.000 0.203 168 K C 0.860 177.185 176.600 -0.457 0.000 1.052 168 K CA 1.018 57.012 56.287 -0.488 0.000 0.952 168 K CB 0.070 32.098 32.500 -0.787 0.000 0.729 168 K HN 0.191 nan 8.250 nan 0.000 0.446 169 Y N -0.524 119.770 120.300 -0.011 0.000 2.430 169 Y HA 0.324 4.879 4.550 0.008 0.000 0.248 169 Y C 0.712 176.620 175.900 0.013 0.000 1.108 169 Y CA 0.168 58.286 58.100 0.029 0.000 1.264 169 Y CB 1.251 39.765 38.460 0.090 0.000 1.172 169 Y HN 0.240 nan 8.280 nan 0.000 0.520 170 G N 1.306 110.178 108.800 0.119 0.000 2.712 170 G HA2 -0.224 3.741 3.960 0.009 0.000 0.683 170 G HA3 -0.224 3.741 3.960 0.009 0.000 0.683 170 G C -0.584 174.369 174.900 0.088 0.000 1.320 170 G CA -0.651 44.496 45.100 0.078 0.000 0.847 170 G HN 0.490 nan 8.290 nan 0.000 0.553 171 N N -0.323 118.422 118.700 0.075 0.000 2.327 171 N HA 0.618 5.363 4.740 0.009 0.000 0.257 171 N C 1.734 177.280 175.510 0.060 0.000 1.281 171 N CA 0.819 53.931 53.050 0.103 0.000 0.942 171 N CB 0.546 39.149 38.487 0.194 0.000 1.199 171 N HN 1.650 nan 8.380 nan 0.000 0.532 172 A N -0.624 122.249 122.820 0.090 0.000 2.131 172 A HA -0.152 4.173 4.320 0.009 0.000 0.220 172 A C 1.916 179.480 177.584 -0.033 0.000 1.158 172 A CA 1.724 53.772 52.037 0.017 0.000 0.665 172 A CB -1.338 17.704 19.000 0.070 0.000 0.795 172 A HN 0.814 nan 8.150 nan 0.000 0.460 173 S N -0.664 114.968 115.700 -0.114 0.000 2.562 173 S HA 0.055 4.530 4.470 0.009 0.000 0.221 173 S C 0.969 175.469 174.600 -0.165 0.000 0.975 173 S CA 0.613 58.657 58.200 -0.261 0.000 0.918 173 S CB -0.953 61.788 63.200 -0.763 0.000 0.772 173 S HN 0.707 nan 8.310 nan 0.000 0.531 174 T N -1.122 113.373 114.554 -0.098 0.000 2.927 174 T HA 0.516 4.872 4.350 0.009 0.000 0.281 174 T C -2.100 172.584 174.700 -0.027 0.000 0.998 174 T CA -1.729 60.340 62.100 -0.052 0.000 1.019 174 T CB 0.823 69.680 68.868 -0.017 0.000 1.061 174 T HN -0.143 nan 8.240 nan 0.000 0.518 175 P HA -0.013 nan 4.420 nan 0.000 0.219 175 P C 1.285 178.587 177.300 0.003 0.000 1.146 175 P CA 1.058 64.156 63.100 -0.003 0.000 0.808 175 P CB -0.044 31.656 31.700 -0.000 0.000 0.779 176 T N -5.665 108.908 114.554 0.033 0.000 3.054 176 T HA 0.304 4.660 4.350 0.009 0.000 0.255 176 T C 1.060 175.847 174.700 0.146 0.000 1.035 176 T CA -0.190 61.955 62.100 0.074 0.000 0.941 176 T CB -0.389 68.559 68.868 0.134 0.000 1.026 176 T HN -0.002 nan 8.240 nan 0.000 0.533 177 G N 1.389 110.227 108.800 0.064 0.000 2.544 177 G HA2 0.520 4.485 3.960 0.009 0.000 0.242 177 G HA3 0.520 4.485 3.960 0.009 0.000 0.242 177 G C -0.251 174.540 174.900 -0.183 0.000 1.247 177 G CA -0.774 44.330 45.100 0.006 0.000 0.840 177 G HN 0.552 nan 8.290 nan 0.000 0.578 178 I N 1.472 121.820 120.570 -0.369 0.000 2.436 178 I HA 0.044 4.219 4.170 0.009 0.000 0.289 178 I C 1.354 177.161 176.117 -0.516 0.000 1.083 178 I CA -0.030 60.884 61.300 -0.643 0.000 1.372 178 I CB 1.332 38.897 38.000 -0.724 0.000 1.408 178 I HN 0.650 nan 8.210 nan 0.000 0.516 179 K N 4.334 124.344 120.400 -0.650 0.000 2.167 179 K HA 0.088 4.413 4.320 0.009 0.000 0.203 179 K C 0.868 177.232 176.600 -0.394 0.000 1.052 179 K CA 0.371 56.273 56.287 -0.640 0.000 0.956 179 K CB 0.173 31.914 32.500 -1.264 0.000 0.735 179 K HN 0.807 nan 8.250 nan 0.000 0.451 180 G N -0.541 107.981 108.800 -0.464 0.000 2.660 180 G HA2 0.537 4.502 3.960 0.009 0.000 0.294 180 G HA3 0.537 4.502 3.960 0.009 0.000 0.294 180 G C -1.839 172.712 174.900 -0.583 0.000 1.369 180 G CA -0.566 44.442 45.100 -0.153 0.000 0.912 180 G HN -0.042 nan 8.290 nan 0.000 0.479 181 Y N -0.231 120.099 120.300 0.050 0.000 2.477 181 Y HA 0.687 5.243 4.550 0.010 0.000 0.347 181 Y C 0.420 176.360 175.900 0.067 0.000 0.981 181 Y CA -0.826 57.268 58.100 -0.009 0.000 1.033 181 Y CB 2.784 41.224 38.460 -0.032 0.000 1.245 181 Y HN 0.564 nan 8.280 nan 0.000 0.455 182 S N 2.595 118.399 115.700 0.174 0.000 2.509 182 S HA 0.562 5.038 4.470 0.009 0.000 0.297 182 S C -0.491 174.227 174.600 0.197 0.000 1.118 182 S CA -0.648 57.661 58.200 0.183 0.000 1.074 182 S CB 0.330 63.593 63.200 0.105 0.000 1.038 182 S HN 0.585 nan 8.310 nan 0.000 0.498 183 I N 4.917 125.602 120.570 0.190 0.000 2.352 183 I HA 0.117 4.292 4.170 0.009 0.000 0.303 183 I C 0.921 177.170 176.117 0.220 0.000 1.194 183 I CA 0.217 61.621 61.300 0.174 0.000 1.518 183 I CB -1.020 37.073 38.000 0.155 0.000 1.489 183 I HN 0.831 nan 8.210 nan 0.000 0.702 184 D N 3.586 124.140 120.400 0.256 0.000 3.439 184 D HA -0.299 4.346 4.640 0.009 0.000 0.238 184 D C -0.405 176.045 176.300 0.250 0.000 1.727 184 D CA 0.962 55.151 54.000 0.316 0.000 1.145 184 D CB -0.021 41.105 40.800 0.544 0.000 0.764 184 D HN 0.571 nan 8.370 nan 0.000 0.938 185 N N 0.073 118.954 118.700 0.303 0.000 2.425 185 N HA 0.264 5.009 4.740 0.009 0.000 0.289 185 N C -1.422 174.159 175.510 0.117 0.000 1.074 185 N CA -0.078 53.093 53.050 0.201 0.000 0.905 185 N CB 1.061 39.681 38.487 0.223 0.000 1.586 185 N HN 0.391 nan 8.380 nan 0.000 0.490 186 Q N 1.800 121.567 119.800 -0.054 0.000 2.429 186 Q HA -0.156 4.189 4.340 0.009 0.000 0.365 186 Q C -1.677 174.057 176.000 -0.444 0.000 1.384 186 Q CA 0.413 56.125 55.803 -0.151 0.000 1.089 186 Q CB -0.647 28.110 28.738 0.032 0.000 1.264 186 Q HN 0.639 nan 8.270 nan 0.000 0.342 187 P HA -0.235 nan 4.420 nan 0.000 0.218 187 P C 1.048 177.722 177.300 -1.044 0.000 1.148 187 P CA 1.978 63.996 63.100 -1.802 0.000 0.822 187 P CB 0.105 30.893 31.700 -1.519 0.000 0.784 188 A N -0.517 121.967 122.820 -0.560 0.000 2.172 188 A HA -0.007 4.318 4.320 0.009 0.000 0.216 188 A C 2.119 179.576 177.584 -0.211 0.000 1.154 188 A CA 0.813 52.652 52.037 -0.330 0.000 0.701 188 A CB -1.134 17.734 19.000 -0.219 0.000 0.789 188 A HN 0.196 nan 8.150 nan 0.000 0.465 189 L N -2.140 118.959 121.223 -0.207 0.000 2.728 189 L HA 0.073 4.418 4.340 0.009 0.000 0.238 189 L C 1.547 178.476 176.870 0.099 0.000 1.143 189 L CA -0.447 54.329 54.840 -0.106 0.000 0.937 189 L CB -0.157 41.792 42.059 -0.183 0.000 1.225 189 L HN 0.461 nan 8.230 nan 0.000 0.507 190 W N 1.283 122.555 121.300 -0.046 0.000 2.335 190 W HA -0.212 4.453 4.660 0.008 0.000 0.311 190 W C 2.835 179.384 176.519 0.051 0.000 1.213 190 W CA 1.579 58.919 57.345 -0.009 0.000 1.274 190 W CB -1.165 28.155 29.460 -0.234 0.000 1.148 190 W HN 0.321 nan 8.180 nan 0.000 0.498 191 S N -1.757 114.118 115.700 0.291 0.000 2.474 191 S HA -0.203 4.272 4.470 0.009 0.000 0.235 191 S C 1.560 176.258 174.600 0.163 0.000 0.997 191 S CA 1.630 59.968 58.200 0.230 0.000 0.949 191 S CB -0.573 62.745 63.200 0.197 0.000 0.766 191 S HN 0.423 nan 8.310 nan 0.000 0.517 192 H N 0.963 120.051 119.070 0.029 0.000 2.406 192 H HA 0.252 4.813 4.556 0.008 0.000 0.304 192 H C 1.942 177.246 175.328 -0.040 0.000 1.042 192 H CA 1.786 57.815 56.048 -0.031 0.000 1.360 192 H CB -0.246 29.452 29.762 -0.107 0.000 1.448 192 H HN 0.324 nan 8.280 nan 0.000 0.553 193 T N -0.046 114.465 114.554 -0.071 0.000 2.937 193 T HA -0.007 4.348 4.350 0.009 0.000 0.260 193 T C 0.190 174.670 174.700 -0.367 0.000 1.051 193 T CA 0.806 62.741 62.100 -0.275 0.000 1.141 193 T CB 0.001 68.701 68.868 -0.280 0.000 0.879 193 T HN 0.426 nan 8.240 nan 0.000 0.459 194 H N 0.730 119.872 119.070 0.120 0.000 2.429 194 H HA 0.232 4.793 4.556 0.009 0.000 0.237 194 H C -1.797 173.558 175.328 0.044 0.000 1.378 194 H CA -1.924 54.188 56.048 0.106 0.000 1.170 194 H CB 0.757 30.550 29.762 0.052 0.000 1.671 194 H HN 0.275 nan 8.280 nan 0.000 0.541 195 P HA -0.136 nan 4.420 nan 0.000 0.220 195 P C 1.414 178.667 177.300 -0.078 0.000 1.148 195 P CA 0.779 63.883 63.100 0.007 0.000 0.803 195 P CB 0.460 32.136 31.700 -0.041 0.000 0.782 196 R N -0.709 119.731 120.500 -0.101 0.000 2.276 196 R HA 0.165 4.510 4.340 0.009 0.000 0.203 196 R C 2.218 178.296 176.300 -0.370 0.000 1.017 196 R CA 0.521 56.554 56.100 -0.112 0.000 1.010 196 R CB -0.514 29.860 30.300 0.123 0.000 0.900 196 R HN 0.378 nan 8.270 nan 0.000 0.469 197 I N -1.422 118.911 120.570 -0.395 0.000 2.947 197 I HA -0.010 4.165 4.170 0.009 0.000 0.263 197 I C 0.842 176.792 176.117 -0.278 0.000 1.130 197 I CA 0.349 61.277 61.300 -0.621 0.000 1.448 197 I CB 0.300 37.970 38.000 -0.551 0.000 1.222 197 I HN 0.056 nan 8.210 nan 0.000 0.453 198 H N 2.683 121.626 119.070 -0.211 0.000 2.488 198 H HA 0.234 4.795 4.556 0.009 0.000 0.237 198 H C -2.145 173.177 175.328 -0.009 0.000 1.395 198 H CA -1.708 54.279 56.048 -0.102 0.000 1.491 198 H CB 1.162 30.847 29.762 -0.129 0.000 1.567 198 H HN -0.017 nan 8.280 nan 0.000 0.508 199 P HA -0.104 nan 4.420 nan 0.000 0.218 199 P C 0.017 177.363 177.300 0.076 0.000 1.148 199 P CA 0.736 63.849 63.100 0.022 0.000 0.822 199 P CB 0.712 32.380 31.700 -0.053 0.000 0.784 200 D N 0.864 121.293 120.400 0.047 0.000 2.313 200 D HA 0.109 4.754 4.640 0.009 0.000 0.247 200 D C 0.393 176.852 176.300 0.264 0.000 1.094 200 D CA -0.235 53.820 54.000 0.092 0.000 0.925 200 D CB 0.270 41.076 40.800 0.010 0.000 1.188 200 D HN -0.025 nan 8.370 nan 0.000 0.430 201 N N 0.445 119.251 118.700 0.176 0.000 2.468 201 N HA 0.022 4.767 4.740 0.009 0.000 0.265 201 N C -0.003 175.632 175.510 0.208 0.000 1.199 201 N CA -0.212 52.934 53.050 0.159 0.000 0.928 201 N CB 0.950 39.473 38.487 0.061 0.000 1.059 201 N HN 0.167 nan 8.380 nan 0.000 0.467 202 V N 2.700 122.729 119.914 0.192 0.000 2.788 202 V HA -0.011 4.115 4.120 0.009 0.000 0.307 202 V C 0.741 176.874 176.094 0.066 0.000 1.069 202 V CA 0.251 62.657 62.300 0.176 0.000 1.173 202 V CB 0.246 32.027 31.823 -0.071 0.000 0.925 202 V HN 0.881 nan 8.190 nan 0.000 0.492 203 T N 3.996 118.624 114.554 0.122 0.000 2.934 203 T HA 0.655 5.010 4.350 0.009 0.000 0.283 203 T C 1.070 175.822 174.700 0.086 0.000 1.005 203 T CA -0.167 61.986 62.100 0.087 0.000 1.041 203 T CB 1.686 70.629 68.868 0.125 0.000 1.042 203 T HN 1.016 nan 8.240 nan 0.000 0.505 204 A N 1.296 124.172 122.820 0.093 0.000 1.902 204 A HA -0.040 4.285 4.320 0.009 0.000 0.217 204 A C 2.324 180.120 177.584 0.352 0.000 1.181 204 A CA 1.337 53.502 52.037 0.213 0.000 0.623 204 A CB -0.788 18.303 19.000 0.151 0.000 0.818 204 A HN 0.919 nan 8.150 nan 0.000 0.443 205 K N -0.609 119.958 120.400 0.277 0.000 2.026 205 K HA -0.189 4.136 4.320 0.009 0.000 0.208 205 K C 2.172 178.915 176.600 0.239 0.000 1.048 205 K CA 1.495 57.944 56.287 0.270 0.000 0.929 205 K CB -0.175 32.446 32.500 0.201 0.000 0.713 205 K HN 0.703 nan 8.250 nan 0.000 0.439 206 E N 1.005 121.338 120.200 0.222 0.000 2.058 206 E HA -0.225 4.130 4.350 0.009 0.000 0.194 206 E C 2.070 178.835 176.600 0.274 0.000 0.997 206 E CA 0.949 57.494 56.400 0.242 0.000 0.801 206 E CB 0.019 29.881 29.700 0.270 0.000 0.746 206 E HN 0.091 nan 8.360 nan 0.000 0.450 207 L N 1.129 122.506 121.223 0.257 0.000 2.046 207 L HA -0.171 4.174 4.340 0.009 0.000 0.208 207 L C 2.183 179.226 176.870 0.289 0.000 1.077 207 L CA 1.349 56.340 54.840 0.253 0.000 0.747 207 L CB -0.432 41.729 42.059 0.170 0.000 0.896 207 L HN 0.234 nan 8.230 nan 0.000 0.432 208 I N -0.375 120.372 120.570 0.295 0.000 2.202 208 I HA -0.218 3.957 4.170 0.009 0.000 0.242 208 I C 2.543 178.742 176.117 0.137 0.000 1.091 208 I CA 1.205 62.619 61.300 0.191 0.000 1.368 208 I CB -1.352 36.731 38.000 0.139 0.000 1.058 208 I HN 0.414 nan 8.210 nan 0.000 0.410 209 E N 1.794 122.094 120.200 0.167 0.000 2.070 209 E HA -0.247 4.108 4.350 0.009 0.000 0.197 209 E C 2.122 178.836 176.600 0.189 0.000 1.004 209 E CA 1.625 58.118 56.400 0.155 0.000 0.805 209 E CB 0.028 29.829 29.700 0.168 0.000 0.744 209 E HN 0.454 nan 8.360 nan 0.000 0.451 210 K N -0.069 120.485 120.400 0.257 0.000 2.057 210 K HA -0.030 4.295 4.320 0.009 0.000 0.206 210 K C 2.437 179.087 176.600 0.083 0.000 1.050 210 K CA 1.258 57.746 56.287 0.334 0.000 0.935 210 K CB -0.070 32.708 32.500 0.462 0.000 0.715 210 K HN -0.018 nan 8.250 nan 0.000 0.439 211 S N 0.790 116.555 115.700 0.109 0.000 2.368 211 S HA -0.110 4.365 4.470 0.009 0.000 0.225 211 S C 2.123 176.703 174.600 -0.034 0.000 1.030 211 S CA 1.122 59.349 58.200 0.046 0.000 0.999 211 S CB -0.173 63.113 63.200 0.143 0.000 0.844 211 S HN 0.037 nan 8.310 nan 0.000 0.459 212 V N 1.919 121.826 119.914 -0.012 0.000 2.307 212 V HA -0.159 3.966 4.120 0.009 0.000 0.245 212 V C 2.659 178.735 176.094 -0.029 0.000 1.045 212 V CA 1.661 63.944 62.300 -0.028 0.000 1.024 212 V CB -1.203 30.612 31.823 -0.013 0.000 0.651 212 V HN 0.532 nan 8.190 nan 0.000 0.449 213 A N -0.170 122.654 122.820 0.007 0.000 1.902 213 A HA -0.202 4.124 4.320 0.009 0.000 0.217 213 A C 2.159 179.676 177.584 -0.112 0.000 1.181 213 A CA 2.151 54.220 52.037 0.053 0.000 0.623 213 A CB -0.589 18.580 19.000 0.282 0.000 0.818 213 A HN 0.445 nan 8.150 nan 0.000 0.443 214 L N -0.320 120.604 121.223 -0.498 0.000 2.056 214 L HA -0.048 4.298 4.340 0.009 0.000 0.207 214 L C 2.568 179.274 176.870 -0.274 0.000 1.078 214 L CA 2.514 56.931 54.840 -0.704 0.000 0.749 214 L CB -0.848 40.565 42.059 -1.078 0.000 0.901 214 L HN 0.348 nan 8.230 nan 0.000 0.433 215 S N -0.719 114.878 115.700 -0.172 0.000 2.356 215 S HA -0.235 4.240 4.470 0.009 0.000 0.223 215 S C 2.091 176.655 174.600 -0.060 0.000 1.032 215 S CA 1.613 59.764 58.200 -0.080 0.000 1.005 215 S CB -0.198 62.976 63.200 -0.043 0.000 0.867 215 S HN 0.536 nan 8.310 nan 0.000 0.449 216 K N 0.789 121.160 120.400 -0.048 0.000 2.032 216 K HA -0.056 4.269 4.320 0.009 0.000 0.209 216 K C 2.440 179.035 176.600 -0.010 0.000 1.048 216 K CA 1.282 57.557 56.287 -0.020 0.000 0.927 216 K CB -0.454 32.046 32.500 0.000 0.000 0.712 216 K HN 0.448 nan 8.250 nan 0.000 0.441 217 A N 0.965 123.783 122.820 -0.004 0.000 1.883 217 A HA -0.143 4.182 4.320 0.009 0.000 0.217 217 A C 2.389 179.963 177.584 -0.016 0.000 1.186 217 A CA 1.605 53.662 52.037 0.032 0.000 0.624 217 A CB -0.705 18.349 19.000 0.089 0.000 0.822 217 A HN 0.085 nan 8.150 nan 0.000 0.444 218 V N 0.009 119.871 119.914 -0.087 0.000 2.307 218 V HA -0.239 3.886 4.120 0.009 0.000 0.245 218 V C 2.352 178.388 176.094 -0.096 0.000 1.045 218 V CA 2.305 64.510 62.300 -0.160 0.000 1.024 218 V CB -0.644 31.047 31.823 -0.220 0.000 0.651 218 V HN 0.536 nan 8.190 nan 0.000 0.449 219 K N -0.196 120.171 120.400 -0.054 0.000 2.362 219 K HA -0.105 4.220 4.320 0.009 0.000 0.200 219 K C 2.104 178.679 176.600 -0.041 0.000 1.046 219 K CA 0.804 57.065 56.287 -0.043 0.000 0.952 219 K CB -0.104 32.372 32.500 -0.039 0.000 0.753 219 K HN 0.429 nan 8.250 nan 0.000 0.466 220 K N 0.260 120.651 120.400 -0.016 0.000 2.155 220 K HA -0.052 4.273 4.320 0.009 0.000 0.203 220 K C 1.872 178.489 176.600 0.029 0.000 1.052 220 K CA 0.845 57.137 56.287 0.008 0.000 0.948 220 K CB 0.220 32.743 32.500 0.038 0.000 0.728 220 K HN -0.045 nan 8.250 nan 0.000 0.448 221 V N 0.720 120.648 119.914 0.023 0.000 2.446 221 V HA -0.078 4.047 4.120 0.009 0.000 0.244 221 V C 0.530 176.629 176.094 0.008 0.000 1.039 221 V CA 1.058 63.375 62.300 0.029 0.000 1.045 221 V CB 0.015 31.805 31.823 -0.056 0.000 0.681 221 V HN 0.242 nan 8.190 nan 0.000 0.459 222 D N -0.874 119.518 120.400 -0.013 0.000 2.375 222 D HA 0.275 4.920 4.640 0.009 0.000 0.259 222 D C -2.268 174.019 176.300 -0.022 0.000 1.235 222 D CA -1.929 52.090 54.000 0.032 0.000 0.924 222 D CB 1.986 42.837 40.800 0.084 0.000 1.143 222 D HN 0.066 nan 8.370 nan 0.000 0.529 223 P HA -0.067 nan 4.420 nan 0.000 0.225 223 P C 0.477 177.556 177.300 -0.367 0.000 1.148 223 P CA 0.909 63.817 63.100 -0.319 0.000 0.779 223 P CB 0.058 31.451 31.700 -0.512 0.000 0.780 224 Y N -1.089 119.234 120.300 0.038 0.000 2.478 224 Y HA 0.365 4.921 4.550 0.010 0.000 0.261 224 Y C 1.452 177.386 175.900 0.056 0.000 1.127 224 Y CA -0.598 57.526 58.100 0.040 0.000 1.288 224 Y CB -0.855 37.624 38.460 0.031 0.000 1.084 224 Y HN -0.182 nan 8.280 nan 0.000 0.530 225 A N 1.175 124.109 122.820 0.190 0.000 2.462 225 A HA 0.179 4.504 4.320 0.009 0.000 0.243 225 A C 0.104 177.806 177.584 0.197 0.000 1.076 225 A CA -0.345 51.815 52.037 0.206 0.000 0.773 225 A CB 0.025 19.224 19.000 0.331 0.000 1.010 225 A HN 0.383 nan 8.150 nan 0.000 0.493 226 E N 1.367 121.712 120.200 0.242 0.000 2.216 226 E HA 0.354 4.709 4.350 0.009 0.000 0.279 226 E C -0.775 176.046 176.600 0.369 0.000 0.997 226 E CA -0.551 56.002 56.400 0.256 0.000 0.817 226 E CB 1.291 31.186 29.700 0.326 0.000 1.096 226 E HN 0.445 nan 8.360 nan 0.000 0.393 227 I N 3.636 124.342 120.570 0.227 0.000 2.331 227 I HA 0.248 4.423 4.170 0.009 0.000 0.292 227 I C -0.482 175.784 176.117 0.249 0.000 0.998 227 I CA -0.380 61.083 61.300 0.272 0.000 1.267 227 I CB 0.137 38.215 38.000 0.130 0.000 1.386 227 I HN 0.414 nan 8.210 nan 0.000 0.476 228 F N 3.829 123.836 119.950 0.094 0.000 2.443 228 F HA 0.746 5.278 4.527 0.008 0.000 0.335 228 F C 0.757 176.606 175.800 0.082 0.000 1.104 228 F CA -0.605 57.441 58.000 0.077 0.000 1.013 228 F CB 2.051 41.100 39.000 0.082 0.000 1.136 228 F HN 0.479 nan 8.300 nan 0.000 0.470 229 G N 2.587 111.518 108.800 0.218 0.000 2.632 229 G HA2 0.506 4.471 3.960 0.009 0.000 0.292 229 G HA3 0.506 4.471 3.960 0.009 0.000 0.292 229 G C -3.055 171.801 174.900 -0.073 0.000 1.465 229 G CA -1.175 44.014 45.100 0.149 0.000 0.824 229 G HN 0.226 nan 8.290 nan 0.000 0.509 230 P HA 0.315 nan 4.420 nan 0.000 0.268 230 P C 0.741 177.883 177.300 -0.263 0.000 1.329 230 P CA 0.724 63.605 63.100 -0.366 0.000 0.899 230 P CB 1.103 32.409 31.700 -0.656 0.000 1.378 231 A N -0.621 122.050 122.820 -0.247 0.000 2.846 231 A HA -0.193 4.133 4.320 0.009 0.000 0.287 231 A C 0.135 177.381 177.584 -0.563 0.000 1.469 231 A CA 0.223 52.039 52.037 -0.368 0.000 0.757 231 A CB -2.520 16.389 19.000 -0.151 0.000 1.033 231 A HN 0.227 nan 8.150 nan 0.000 0.516 232 L N -0.327 120.643 121.223 -0.422 0.000 2.490 232 L HA 0.170 4.515 4.340 0.009 0.000 0.274 232 L C 1.797 178.582 176.870 -0.142 0.000 1.201 232 L CA 0.291 54.976 54.840 -0.259 0.000 0.869 232 L CB 0.220 42.176 42.059 -0.173 0.000 1.123 232 L HN 0.725 nan 8.230 nan 0.000 0.484 233 Y N 2.253 122.511 120.300 -0.070 0.000 2.293 233 Y HA 0.245 4.800 4.550 0.008 0.000 0.291 233 Y C 0.861 176.885 175.900 0.207 0.000 1.137 233 Y CA 0.500 58.666 58.100 0.110 0.000 1.202 233 Y CB -0.053 38.430 38.460 0.039 0.000 0.990 233 Y HN 0.507 nan 8.280 nan 0.000 0.537 234 G N -1.875 106.414 108.800 -0.853 0.000 2.430 234 G HA2 0.142 4.107 3.960 0.009 0.000 0.300 234 G HA3 0.142 4.107 3.960 0.009 0.000 0.300 234 G C -0.623 173.631 174.900 -1.077 0.000 1.330 234 G CA -0.431 44.202 45.100 -0.778 0.000 0.813 234 G HN 0.199 nan 8.290 nan 0.000 0.487 235 F N 1.296 120.653 119.950 -0.989 0.000 2.087 235 F HA -0.101 4.432 4.527 0.009 0.000 0.299 235 F C 2.840 178.443 175.800 -0.327 0.000 1.100 235 F CA 3.249 60.774 58.000 -0.793 0.000 1.226 235 F CB -0.034 38.718 39.000 -0.413 0.000 0.983 235 F HN 0.505 nan 8.300 nan 0.000 0.479 236 A N -0.165 122.659 122.820 0.006 0.000 1.978 236 A HA -0.115 4.210 4.320 0.009 0.000 0.220 236 A C 2.333 179.783 177.584 -0.223 0.000 1.170 236 A CA 1.827 53.876 52.037 0.019 0.000 0.636 236 A CB -1.441 17.618 19.000 0.099 0.000 0.810 236 A HN 0.493 nan 8.150 nan 0.000 0.448 237 A N -1.466 121.128 122.820 -0.377 0.000 1.929 237 A HA 0.065 4.390 4.320 0.009 0.000 0.216 237 A C 2.033 179.443 177.584 -0.291 0.000 1.176 237 A CA 1.247 53.080 52.037 -0.340 0.000 0.628 237 A CB -0.650 18.164 19.000 -0.311 0.000 0.816 237 A HN 0.514 nan 8.150 nan 0.000 0.444 238 Y N 0.048 120.043 120.300 -0.509 0.000 2.181 238 Y HA -0.149 4.406 4.550 0.008 0.000 0.288 238 Y C 2.402 177.981 175.900 -0.535 0.000 1.146 238 Y CA 1.077 58.827 58.100 -0.583 0.000 1.164 238 Y CB -0.852 37.179 38.460 -0.715 0.000 0.982 238 Y HN 0.523 nan 8.280 nan 0.000 0.515 239 E N -0.516 119.464 120.200 -0.366 0.000 2.051 239 E HA -0.110 4.245 4.350 0.009 0.000 0.189 239 E C 1.043 177.482 176.600 -0.268 0.000 0.979 239 E CA 1.810 58.084 56.400 -0.209 0.000 0.803 239 E CB 0.129 29.692 29.700 -0.229 0.000 0.761 239 E HN 0.468 nan 8.360 nan 0.000 0.451 240 T N -2.100 112.173 114.554 -0.468 0.000 3.262 240 T HA 0.156 4.511 4.350 0.009 0.000 0.300 240 T C 0.468 174.611 174.700 -0.928 0.000 0.959 240 T CA -0.199 61.362 62.100 -0.898 0.000 0.936 240 T CB 0.423 69.046 68.868 -0.409 0.000 1.169 240 T HN 0.136 nan 8.240 nan 0.000 0.532 241 L N 1.244 121.949 121.223 -0.864 0.000 3.634 241 L HA -0.192 4.153 4.340 0.009 0.000 0.423 241 L C 0.291 176.869 176.870 -0.486 0.000 1.253 241 L CA 1.529 55.836 54.840 -0.888 0.000 0.885 241 L CB -1.927 39.319 42.059 -1.356 0.000 1.789 241 L HN 0.851 nan 8.230 nan 0.000 0.904 242 Q N 0.358 119.972 119.800 -0.311 0.000 2.459 242 Q HA -0.206 4.140 4.340 0.009 0.000 0.322 242 Q C 0.632 176.539 176.000 -0.156 0.000 1.427 242 Q CA 1.228 56.937 55.803 -0.156 0.000 0.861 242 Q CB -1.363 27.322 28.738 -0.089 0.000 1.137 242 Q HN 1.036 nan 8.270 nan 0.000 0.394 243 S N -2.274 113.330 115.700 -0.160 0.000 3.631 243 S HA -0.201 4.274 4.470 0.009 0.000 0.366 243 S C 0.423 174.991 174.600 -0.054 0.000 0.993 243 S CA 0.507 58.665 58.200 -0.070 0.000 1.167 243 S CB -1.697 61.480 63.200 -0.038 0.000 0.909 243 S HN 1.306 nan 8.310 nan 0.000 0.478 244 A N 1.051 123.801 122.820 -0.118 0.000 2.565 244 A HA 0.343 4.669 4.320 0.009 0.000 0.237 244 A C -0.220 177.393 177.584 0.048 0.000 1.053 244 A CA -0.502 51.493 52.037 -0.069 0.000 0.755 244 A CB -0.026 18.886 19.000 -0.147 0.000 0.980 244 A HN 0.318 nan 8.150 nan 0.000 0.506 245 P HA -0.182 nan 4.420 nan 0.000 0.217 245 P C 0.513 177.860 177.300 0.080 0.000 1.148 245 P CA 1.896 65.032 63.100 0.059 0.000 0.834 245 P CB 0.096 31.828 31.700 0.054 0.000 0.783 246 D N -3.082 117.378 120.400 0.099 0.000 2.402 246 D HA -0.072 4.573 4.640 0.009 0.000 0.216 246 D C 1.457 177.836 176.300 0.131 0.000 1.128 246 D CA -0.403 53.656 54.000 0.099 0.000 0.833 246 D CB -1.429 39.428 40.800 0.095 0.000 0.971 246 D HN 0.333 nan 8.370 nan 0.000 0.503 247 W N 1.808 123.071 121.300 -0.062 0.000 2.392 247 W HA -0.039 4.626 4.660 0.007 0.000 0.279 247 W C 1.552 178.058 176.519 -0.021 0.000 1.225 247 W CA 1.330 58.629 57.345 -0.077 0.000 1.233 247 W CB 0.105 29.520 29.460 -0.075 0.000 1.122 247 W HN 0.137 nan 8.180 nan 0.000 0.561 248 G N 0.020 108.802 108.800 -0.031 0.000 2.432 248 G HA2 -0.231 3.734 3.960 0.009 0.000 0.219 248 G HA3 -0.231 3.734 3.960 0.009 0.000 0.219 248 G C 1.353 176.159 174.900 -0.156 0.000 1.135 248 G CA 1.570 46.602 45.100 -0.112 0.000 0.767 248 G HN 0.262 nan 8.290 nan 0.000 0.550 249 T N 0.015 114.503 114.554 -0.111 0.000 2.988 249 T HA 0.072 4.427 4.350 0.009 0.000 0.240 249 T C 2.198 176.835 174.700 -0.106 0.000 1.014 249 T CA 0.576 62.630 62.100 -0.078 0.000 1.155 249 T CB 0.034 68.895 68.868 -0.010 0.000 0.872 249 T HN 0.071 nan 8.240 nan 0.000 0.440 250 E N 1.288 121.422 120.200 -0.110 0.000 2.153 250 E HA -0.035 4.320 4.350 0.009 0.000 0.194 250 E C 2.207 178.612 176.600 -0.325 0.000 0.988 250 E CA 0.977 57.317 56.400 -0.099 0.000 0.811 250 E CB -0.590 29.041 29.700 -0.115 0.000 0.746 250 E HN 0.523 nan 8.360 nan 0.000 0.466 251 G N 1.061 109.305 108.800 -0.926 0.000 2.920 251 G HA2 -0.125 3.841 3.960 0.009 0.000 0.208 251 G HA3 -0.125 3.841 3.960 0.009 0.000 0.208 251 G C 0.498 175.114 174.900 -0.473 0.000 1.159 251 G CA -0.330 43.882 45.100 -1.480 0.000 0.784 251 G HN 0.167 nan 8.290 nan 0.000 0.535 252 E N 0.367 120.420 120.200 -0.245 0.000 2.493 252 E HA 0.325 4.680 4.350 0.009 0.000 0.255 252 E C 1.415 177.950 176.600 -0.109 0.000 0.999 252 E CA 0.579 56.900 56.400 -0.131 0.000 0.934 252 E CB -0.130 29.519 29.700 -0.086 0.000 0.940 252 E HN 0.254 nan 8.360 nan 0.000 0.473 253 G N 3.592 112.325 108.800 -0.112 0.000 2.176 253 G HA2 -0.290 3.675 3.960 0.009 0.000 0.253 253 G HA3 -0.290 3.675 3.960 0.009 0.000 0.253 253 G C -0.597 174.160 174.900 -0.238 0.000 0.979 253 G CA 0.250 45.237 45.100 -0.188 0.000 0.641 253 G HN 0.527 nan 8.290 nan 0.000 0.530 254 Y N -0.416 119.927 120.300 0.071 0.000 2.352 254 Y HA 0.646 5.201 4.550 0.008 0.000 0.339 254 Y C 1.408 177.493 175.900 0.309 0.000 0.992 254 Y CA -0.619 57.593 58.100 0.186 0.000 1.100 254 Y CB 1.389 39.988 38.460 0.232 0.000 1.192 254 Y HN 0.031 nan 8.280 nan 0.000 0.458 255 R N 2.228 123.043 120.500 0.526 0.000 2.096 255 R HA -0.082 4.264 4.340 0.009 0.000 0.235 255 R C -0.653 176.092 176.300 0.742 0.000 1.127 255 R CA 1.558 57.956 56.100 0.496 0.000 0.968 255 R CB 0.185 30.687 30.300 0.337 0.000 0.861 255 R HN 0.741 nan 8.270 nan 0.000 0.440 256 W N -3.733 117.874 121.300 0.512 0.000 3.005 256 W HA 0.160 4.825 4.660 0.009 0.000 0.343 256 W C -0.316 176.386 176.519 0.304 0.000 1.243 256 W CA -2.193 55.388 57.345 0.393 0.000 1.186 256 W CB -0.731 28.803 29.460 0.123 0.000 1.453 256 W HN -0.175 nan 8.180 nan 0.000 0.575 257 F N 2.294 122.166 119.950 -0.129 0.000 2.202 257 F HA -0.162 4.369 4.527 0.008 0.000 0.301 257 F C 1.853 177.430 175.800 -0.373 0.000 1.082 257 F CA 2.059 59.747 58.000 -0.521 0.000 1.313 257 F CB 0.005 38.458 39.000 -0.911 0.000 1.024 257 F HN 0.148 nan 8.300 nan 0.000 0.495 258 I N 0.600 120.661 120.570 -0.848 0.000 2.151 258 I HA -0.329 3.846 4.170 0.009 0.000 0.243 258 I C 2.043 177.806 176.117 -0.590 0.000 1.080 258 I CA 1.685 62.397 61.300 -0.981 0.000 1.339 258 I CB -1.408 35.573 38.000 -1.699 0.000 1.039 258 I HN 0.162 nan 8.210 nan 0.000 0.409 259 D N -0.347 119.829 120.400 -0.374 0.000 2.117 259 D HA -0.229 4.416 4.640 0.009 0.000 0.197 259 D C 2.094 178.065 176.300 -0.548 0.000 0.987 259 D CA 1.126 54.924 54.000 -0.336 0.000 0.829 259 D CB -0.470 40.243 40.800 -0.145 0.000 0.961 259 D HN 0.413 nan 8.370 nan 0.000 0.460 260 Y N 0.243 120.091 120.300 -0.754 0.000 2.145 260 Y HA -0.319 4.236 4.550 0.007 0.000 0.286 260 Y C 2.351 177.841 175.900 -0.683 0.000 1.145 260 Y CA 1.473 58.925 58.100 -1.079 0.000 1.148 260 Y CB -0.513 37.518 38.460 -0.716 0.000 0.981 260 Y HN -0.055 nan 8.280 nan 0.000 0.507 261 Y N 0.437 120.245 120.300 -0.821 0.000 2.097 261 Y HA -0.289 4.266 4.550 0.008 0.000 0.282 261 Y C 2.172 177.818 175.900 -0.423 0.000 1.152 261 Y CA 2.157 59.840 58.100 -0.694 0.000 1.136 261 Y CB -0.699 37.281 38.460 -0.800 0.000 0.975 261 Y HN 0.175 nan 8.280 nan 0.000 0.498 262 L N -0.218 120.847 121.223 -0.263 0.000 2.012 262 L HA -0.242 4.103 4.340 0.009 0.000 0.210 262 L C 2.272 179.058 176.870 -0.139 0.000 1.073 262 L CA 1.894 56.672 54.840 -0.103 0.000 0.748 262 L CB -0.708 41.396 42.059 0.075 0.000 0.891 262 L HN 0.218 nan 8.230 nan 0.000 0.431 263 D N -0.153 120.137 120.400 -0.184 0.000 2.117 263 D HA -0.182 4.463 4.640 0.009 0.000 0.197 263 D C 2.153 178.293 176.300 -0.266 0.000 0.987 263 D CA 1.201 55.140 54.000 -0.102 0.000 0.829 263 D CB 0.189 41.019 40.800 0.051 0.000 0.961 263 D HN -0.030 nan 8.370 nan 0.000 0.460 264 K N -0.295 119.829 120.400 -0.459 0.000 2.155 264 K HA -0.016 4.309 4.320 0.009 0.000 0.203 264 K C 1.988 178.362 176.600 -0.376 0.000 1.052 264 K CA 0.547 56.562 56.287 -0.454 0.000 0.948 264 K CB -0.293 31.803 32.500 -0.674 0.000 0.728 264 K HN 0.314 nan 8.250 nan 0.000 0.448 265 M N 0.823 120.162 119.600 -0.435 0.000 2.254 265 M HA -0.085 4.400 4.480 0.009 0.000 0.265 265 M C 2.027 178.127 176.300 -0.333 0.000 1.066 265 M CA 1.268 56.362 55.300 -0.343 0.000 1.123 265 M CB -0.693 31.677 32.600 -0.383 0.000 1.388 265 M HN -0.043 nan 8.290 nan 0.000 0.425 266 K N 0.979 121.036 120.400 -0.571 0.000 2.025 266 K HA -0.095 4.231 4.320 0.009 0.000 0.207 266 K C 1.834 178.142 176.600 -0.486 0.000 1.049 266 K CA 1.600 57.287 56.287 -1.000 0.000 0.933 266 K CB -0.136 31.771 32.500 -0.987 0.000 0.714 266 K HN 0.194 nan 8.250 nan 0.000 0.438 267 K N -0.177 120.033 120.400 -0.317 0.000 2.097 267 K HA -0.056 4.269 4.320 0.009 0.000 0.206 267 K C 2.112 178.616 176.600 -0.160 0.000 1.049 267 K CA 1.250 57.419 56.287 -0.196 0.000 0.933 267 K CB -0.231 32.182 32.500 -0.145 0.000 0.717 267 K HN 0.268 nan 8.250 nan 0.000 0.442 268 A N 0.886 123.605 122.820 -0.168 0.000 1.898 268 A HA -0.129 4.196 4.320 0.009 0.000 0.216 268 A C 2.181 179.706 177.584 -0.098 0.000 1.181 268 A CA 1.716 53.685 52.037 -0.114 0.000 0.620 268 A CB -0.432 18.502 19.000 -0.110 0.000 0.819 268 A HN 0.162 nan 8.150 nan 0.000 0.442 269 S N 0.278 115.904 115.700 -0.123 0.000 2.368 269 S HA -0.137 4.338 4.470 0.009 0.000 0.225 269 S C 1.554 176.109 174.600 -0.075 0.000 1.030 269 S CA 1.348 59.504 58.200 -0.074 0.000 0.999 269 S CB -0.391 62.788 63.200 -0.035 0.000 0.844 269 S HN 0.588 nan 8.310 nan 0.000 0.459 270 D N 1.258 121.588 120.400 -0.116 0.000 2.178 270 D HA -0.071 4.574 4.640 0.009 0.000 0.201 270 D C 1.911 178.175 176.300 -0.060 0.000 0.980 270 D CA 0.909 54.857 54.000 -0.087 0.000 0.842 270 D CB -0.203 40.534 40.800 -0.106 0.000 0.948 270 D HN 0.555 nan 8.370 nan 0.000 0.472 271 E N 0.192 120.356 120.200 -0.061 0.000 2.112 271 E HA -0.132 4.223 4.350 0.009 0.000 0.190 271 E C 1.805 178.386 176.600 -0.032 0.000 0.979 271 E CA 0.577 56.952 56.400 -0.042 0.000 0.814 271 E CB 0.118 29.794 29.700 -0.041 0.000 0.762 271 E HN 0.078 nan 8.360 nan 0.000 0.460 272 E N 0.037 120.216 120.200 -0.034 0.000 2.152 272 E HA -0.079 4.276 4.350 0.009 0.000 0.192 272 E C 1.137 177.724 176.600 -0.022 0.000 0.983 272 E CA 1.256 57.642 56.400 -0.025 0.000 0.818 272 E CB 0.120 29.805 29.700 -0.024 0.000 0.758 272 E HN 0.286 nan 8.360 nan 0.000 0.467 273 G N 0.076 108.861 108.800 -0.024 0.000 2.148 273 G HA2 -0.232 3.733 3.960 0.009 0.000 0.203 273 G HA3 -0.232 3.733 3.960 0.009 0.000 0.203 273 G C -0.134 174.757 174.900 -0.015 0.000 0.993 273 G CA 0.213 45.302 45.100 -0.019 0.000 0.661 273 G HN 0.490 nan 8.290 nan 0.000 0.518 274 K N -1.320 119.073 120.400 -0.012 0.000 2.597 274 K HA 0.616 4.941 4.320 0.009 0.000 0.282 274 K C -0.396 176.214 176.600 0.018 0.000 0.975 274 K CA -1.178 55.106 56.287 -0.004 0.000 0.867 274 K CB 1.261 33.749 32.500 -0.020 0.000 1.465 274 K HN 0.219 nan 8.250 nan 0.000 0.417 275 R N 2.029 122.551 120.500 0.036 0.000 2.421 275 R HA 0.097 4.442 4.340 0.009 0.000 0.305 275 R C -0.009 176.313 176.300 0.038 0.000 1.039 275 R CA 0.016 56.163 56.100 0.080 0.000 1.003 275 R CB 0.190 30.508 30.300 0.031 0.000 0.959 275 R HN 0.760 nan 8.270 nan 0.000 0.427 276 L N 4.564 125.825 121.223 0.062 0.000 2.556 276 L HA 0.186 4.531 4.340 0.009 0.000 0.226 276 L C 0.003 176.875 176.870 0.004 0.000 1.089 276 L CA -0.092 54.758 54.840 0.016 0.000 0.864 276 L CB 0.301 42.356 42.059 -0.006 0.000 1.067 276 L HN 0.480 nan 8.230 nan 0.000 0.477 277 L N -0.784 120.444 121.223 0.008 0.000 2.343 277 L HA 0.362 4.708 4.340 0.009 0.000 0.278 277 L C 0.167 176.901 176.870 -0.227 0.000 0.996 277 L CA 0.161 54.955 54.840 -0.077 0.000 0.831 277 L CB 1.189 43.204 42.059 -0.074 0.000 1.232 277 L HN -0.080 nan 8.230 nan 0.000 0.413 278 D N 3.124 123.393 120.400 -0.219 0.000 2.323 278 D HA 0.141 4.786 4.640 0.009 0.000 0.218 278 D C -0.307 175.718 176.300 -0.459 0.000 0.973 278 D CA 0.932 54.741 54.000 -0.319 0.000 0.890 278 D CB 1.068 41.732 40.800 -0.226 0.000 1.011 278 D HN 0.286 nan 8.370 nan 0.000 0.499 279 V N 2.314 121.925 119.914 -0.506 0.000 2.569 279 V HA 0.184 4.309 4.120 0.009 0.000 0.301 279 V C -0.504 175.392 176.094 -0.330 0.000 1.044 279 V CA -0.923 61.021 62.300 -0.593 0.000 0.874 279 V CB 2.501 33.565 31.823 -1.264 0.000 1.002 279 V HN -0.021 nan 8.190 nan 0.000 0.424 280 L N 4.269 125.357 121.223 -0.226 0.000 2.418 280 L HA 0.497 4.842 4.340 0.009 0.000 0.274 280 L C -0.199 176.591 176.870 -0.132 0.000 1.135 280 L CA 0.792 55.555 54.840 -0.129 0.000 0.870 280 L CB 0.506 42.479 42.059 -0.143 0.000 1.154 280 L HN 0.759 nan 8.230 nan 0.000 0.462 281 D N 4.898 125.245 120.400 -0.089 0.000 2.425 281 D HA 0.497 5.142 4.640 0.009 0.000 0.240 281 D C -0.994 175.228 176.300 -0.129 0.000 1.080 281 D CA -0.236 53.760 54.000 -0.007 0.000 0.836 281 D CB 1.491 42.395 40.800 0.173 0.000 1.125 281 D HN 0.396 nan 8.370 nan 0.000 0.525 282 V N 1.075 120.936 119.914 -0.089 0.000 3.040 282 V HA 0.655 4.781 4.120 0.009 0.000 0.312 282 V C -0.831 175.401 176.094 0.230 0.000 1.115 282 V CA -0.836 61.397 62.300 -0.113 0.000 0.998 282 V CB 1.815 33.411 31.823 -0.379 0.000 1.042 282 V HN 0.595 nan 8.190 nan 0.000 0.433 283 H N 1.939 121.143 119.070 0.223 0.000 2.457 283 H HA 0.444 5.005 4.556 0.009 0.000 0.335 283 H C -1.481 174.065 175.328 0.364 0.000 1.115 283 H CA -0.500 55.678 56.048 0.217 0.000 1.219 283 H CB 2.028 31.894 29.762 0.174 0.000 1.471 283 H HN 0.868 nan 8.280 nan 0.000 0.491 284 W N 5.895 127.282 121.300 0.144 0.000 2.517 284 W HA 0.210 4.875 4.660 0.008 0.000 0.301 284 W C -2.148 174.347 176.519 -0.040 0.000 1.002 284 W CA -0.718 56.712 57.345 0.141 0.000 1.415 284 W CB 0.792 30.403 29.460 0.252 0.000 1.275 284 W HN 0.647 nan 8.180 nan 0.000 0.413 285 Y N 6.678 126.869 120.300 -0.182 0.000 2.385 285 Y HA 0.272 4.827 4.550 0.008 0.000 0.341 285 Y C -1.452 174.047 175.900 -0.669 0.000 0.965 285 Y CA -2.372 55.545 58.100 -0.304 0.000 1.180 285 Y CB 0.657 39.059 38.460 -0.097 0.000 1.139 285 Y HN 0.128 nan 8.280 nan 0.000 0.502 286 P HA -0.078 nan 4.420 nan 0.000 0.264 286 P C 0.065 177.134 177.300 -0.385 0.000 1.183 286 P CA 0.323 63.029 63.100 -0.657 0.000 0.763 286 P CB 1.209 32.549 31.700 -0.600 0.000 0.807 287 E N 1.028 121.012 120.200 -0.361 0.000 2.474 287 E HA 0.097 4.452 4.350 0.009 0.000 0.195 287 E C 0.777 177.321 176.600 -0.093 0.000 1.039 287 E CA -0.198 56.096 56.400 -0.177 0.000 0.881 287 E CB 0.288 29.833 29.700 -0.259 0.000 0.970 287 E HN 0.540 nan 8.360 nan 0.000 0.486 288 A N 1.956 124.726 122.820 -0.084 0.000 2.587 288 A HA 0.044 4.369 4.320 0.009 0.000 0.235 288 A C 0.285 177.882 177.584 0.023 0.000 1.044 288 A CA 0.602 52.642 52.037 0.005 0.000 0.754 288 A CB 0.076 19.131 19.000 0.090 0.000 0.968 288 A HN 0.065 nan 8.150 nan 0.000 0.509 289 R N 0.729 121.250 120.500 0.035 0.000 2.854 289 R HA 0.740 5.085 4.340 0.009 0.000 0.271 289 R C -0.001 176.327 176.300 0.045 0.000 0.996 289 R CA -0.099 56.026 56.100 0.041 0.000 0.961 289 R CB 2.519 32.844 30.300 0.041 0.000 1.182 289 R HN 0.995 nan 8.270 nan 0.000 0.479 290 G N -1.089 107.735 108.800 0.040 0.000 2.768 290 G HA2 0.423 4.388 3.960 0.009 0.000 0.297 290 G HA3 0.423 4.388 3.960 0.009 0.000 0.297 290 G C 0.073 174.984 174.900 0.019 0.000 1.430 290 G CA -0.149 44.971 45.100 0.033 0.000 1.030 290 G HN 0.783 nan 8.290 nan 0.000 0.553 291 G N -0.270 108.535 108.800 0.008 0.000 2.225 291 G HA2 0.246 4.211 3.960 0.009 0.000 0.267 291 G HA3 0.246 4.211 3.960 0.009 0.000 0.267 291 G C 1.593 176.498 174.900 0.009 0.000 1.024 291 G CA 1.445 46.545 45.100 0.001 0.000 0.784 291 G HN 2.769 nan 8.290 nan 0.000 0.507 292 G N -1.231 107.578 108.800 0.015 0.000 2.143 292 G HA2 0.065 4.031 3.960 0.009 0.000 0.248 292 G HA3 0.065 4.031 3.960 0.009 0.000 0.248 292 G C 0.058 174.974 174.900 0.027 0.000 0.991 292 G CA 1.326 46.438 45.100 0.019 0.000 0.689 292 G HN 2.218 nan 8.290 nan 0.000 0.522 293 E N -1.428 118.791 120.200 0.031 0.000 2.392 293 E HA 0.623 4.978 4.350 0.009 0.000 0.279 293 E C -0.200 176.428 176.600 0.047 0.000 0.964 293 E CA -1.312 55.113 56.400 0.041 0.000 0.777 293 E CB 1.275 30.997 29.700 0.038 0.000 1.249 293 E HN 0.246 nan 8.360 nan 0.000 0.449 294 R N 1.704 122.240 120.500 0.060 0.000 2.643 294 R HA 0.140 4.485 4.340 0.009 0.000 0.270 294 R C 1.368 177.691 176.300 0.038 0.000 1.061 294 R CA 0.204 56.337 56.100 0.055 0.000 1.107 294 R CB 0.398 30.752 30.300 0.090 0.000 0.999 294 R HN 0.785 nan 8.270 nan 0.000 0.460 295 I N 0.761 121.340 120.570 0.016 0.000 2.830 295 I HA -0.018 4.157 4.170 0.009 0.000 0.263 295 I C 0.514 176.629 176.117 -0.002 0.000 1.230 295 I CA -0.123 61.192 61.300 0.024 0.000 1.480 295 I CB -0.424 37.608 38.000 0.052 0.000 1.095 295 I HN 0.432 nan 8.210 nan 0.000 0.455 296 C N -1.586 117.662 119.300 -0.086 0.000 2.822 296 C HA 0.728 5.193 4.460 0.009 0.000 0.341 296 C C -0.185 174.738 174.990 -0.111 0.000 1.301 296 C CA -1.158 57.742 59.018 -0.197 0.000 1.706 296 C CB 1.027 28.473 27.740 -0.490 0.000 2.178 296 C HN 0.449 nan 8.230 nan 0.000 0.481 297 F N 1.273 121.251 119.950 0.047 0.000 2.423 297 F HA 0.173 4.705 4.527 0.009 0.000 0.403 297 F C 1.363 177.176 175.800 0.021 0.000 1.142 297 F CA 1.988 59.994 58.000 0.009 0.000 1.321 297 F CB -1.676 37.297 39.000 -0.044 0.000 1.934 297 F HN 2.003 nan 8.300 nan 0.000 0.782 298 G N -0.554 108.368 108.800 0.204 0.000 2.148 298 G HA2 0.116 4.081 3.960 0.009 0.000 0.254 298 G HA3 0.116 4.081 3.960 0.009 0.000 0.254 298 G C 0.517 175.476 174.900 0.099 0.000 0.981 298 G CA 0.165 45.345 45.100 0.132 0.000 0.670 298 G HN 1.979 nan 8.290 nan 0.000 0.528 299 A N -0.031 122.846 122.820 0.094 0.000 2.531 299 A HA 0.448 4.773 4.320 0.009 0.000 0.236 299 A C 0.418 178.032 177.584 0.050 0.000 1.062 299 A CA 0.965 53.040 52.037 0.064 0.000 0.760 299 A CB 0.284 19.317 19.000 0.055 0.000 0.995 299 A HN 0.710 nan 8.150 nan 0.000 0.501 300 D N 2.375 122.793 120.400 0.030 0.000 2.347 300 D HA 0.419 5.065 4.640 0.009 0.000 0.235 300 D C -1.841 174.445 176.300 -0.023 0.000 1.149 300 D CA -1.876 52.135 54.000 0.017 0.000 0.850 300 D CB 1.117 41.928 40.800 0.018 0.000 1.061 300 D HN 0.132 nan 8.370 nan 0.000 0.487 301 P HA -0.111 nan 4.420 nan 0.000 0.226 301 P C 1.004 178.212 177.300 -0.153 0.000 1.146 301 P CA 0.709 63.709 63.100 -0.167 0.000 0.773 301 P CB 0.153 31.825 31.700 -0.047 0.000 0.772 302 R N -0.630 119.845 120.500 -0.041 0.000 2.240 302 R HA 0.017 4.362 4.340 0.009 0.000 0.203 302 R C 0.680 176.969 176.300 -0.017 0.000 1.011 302 R CA 0.161 56.258 56.100 -0.004 0.000 1.007 302 R CB -0.271 30.041 30.300 0.020 0.000 0.911 302 R HN 0.019 nan 8.270 nan 0.000 0.468 303 N N 1.865 120.543 118.700 -0.035 0.000 2.415 303 N HA -0.024 4.722 4.740 0.009 0.000 0.250 303 N C 1.029 176.505 175.510 -0.057 0.000 1.127 303 N CA -0.028 53.002 53.050 -0.034 0.000 0.945 303 N CB 0.624 39.098 38.487 -0.021 0.000 1.196 303 N HN 0.135 nan 8.380 nan 0.000 0.499 304 I N 2.763 123.287 120.570 -0.076 0.000 2.286 304 I HA -0.229 3.946 4.170 0.009 0.000 0.248 304 I C 1.734 177.749 176.117 -0.169 0.000 1.115 304 I CA 1.160 62.363 61.300 -0.161 0.000 1.392 304 I CB -0.702 37.153 38.000 -0.241 0.000 1.065 304 I HN 0.581 nan 8.210 nan 0.000 0.418 305 E N 0.361 120.499 120.200 -0.104 0.000 2.150 305 E HA -0.155 4.200 4.350 0.009 0.000 0.193 305 E C 2.080 178.668 176.600 -0.021 0.000 0.985 305 E CA 1.704 58.065 56.400 -0.065 0.000 0.814 305 E CB -0.116 29.560 29.700 -0.040 0.000 0.752 305 E HN 0.482 nan 8.360 nan 0.000 0.466 306 T N 1.327 115.874 114.554 -0.013 0.000 2.812 306 T HA -0.080 4.275 4.350 0.009 0.000 0.264 306 T C 1.559 176.284 174.700 0.041 0.000 1.042 306 T CA 0.952 63.063 62.100 0.017 0.000 1.140 306 T CB -0.165 68.708 68.868 0.008 0.000 0.870 306 T HN 0.093 nan 8.240 nan 0.000 0.445 307 N N 1.381 120.098 118.700 0.027 0.000 2.166 307 N HA -0.033 4.712 4.740 0.009 0.000 0.186 307 N C 1.789 177.415 175.510 0.193 0.000 1.019 307 N CA 0.973 54.091 53.050 0.113 0.000 0.856 307 N CB -0.156 38.431 38.487 0.167 0.000 0.993 307 N HN 0.444 nan 8.380 nan 0.000 0.426 308 K N 0.661 121.128 120.400 0.110 0.000 2.097 308 K HA 0.089 4.415 4.320 0.009 0.000 0.205 308 K C 2.026 178.702 176.600 0.127 0.000 1.050 308 K CA 0.995 57.358 56.287 0.127 0.000 0.938 308 K CB -0.051 32.454 32.500 0.009 0.000 0.718 308 K HN 0.113 nan 8.250 nan 0.000 0.442 309 A N 1.631 124.515 122.820 0.107 0.000 1.930 309 A HA -0.167 4.158 4.320 0.009 0.000 0.217 309 A C 2.088 179.768 177.584 0.161 0.000 1.175 309 A CA 1.268 53.384 52.037 0.132 0.000 0.627 309 A CB -0.411 18.653 19.000 0.106 0.000 0.815 309 A HN 0.217 nan 8.150 nan 0.000 0.443 310 R N -0.229 120.369 120.500 0.163 0.000 2.096 310 R HA -0.056 4.289 4.340 0.009 0.000 0.235 310 R C 1.826 178.254 176.300 0.215 0.000 1.127 310 R CA 1.455 57.681 56.100 0.210 0.000 0.968 310 R CB -0.401 30.021 30.300 0.203 0.000 0.861 310 R HN 0.516 nan 8.270 nan 0.000 0.440 311 L N 0.462 121.791 121.223 0.178 0.000 2.131 311 L HA -0.179 4.166 4.340 0.009 0.000 0.210 311 L C 2.315 179.234 176.870 0.082 0.000 1.092 311 L CA 1.035 55.960 54.840 0.141 0.000 0.759 311 L CB -0.271 41.881 42.059 0.154 0.000 0.903 311 L HN 0.266 nan 8.230 nan 0.000 0.435 312 Q N -0.660 119.171 119.800 0.051 0.000 2.376 312 Q HA 0.095 4.440 4.340 0.009 0.000 0.206 312 Q C 2.411 178.288 176.000 -0.206 0.000 0.921 312 Q CA 0.989 56.709 55.803 -0.138 0.000 0.911 312 Q CB -0.132 28.510 28.738 -0.160 0.000 1.032 312 Q HN 0.430 nan 8.270 nan 0.000 0.510 313 A N 2.256 125.138 122.820 0.104 0.000 1.958 313 A HA -0.166 4.159 4.320 0.009 0.000 0.221 313 A C -0.452 177.326 177.584 0.323 0.000 1.178 313 A CA 1.477 53.687 52.037 0.288 0.000 0.642 313 A CB -1.530 17.712 19.000 0.403 0.000 0.816 313 A HN 0.252 nan 8.150 nan 0.000 0.453 314 P HA -0.152 nan 4.420 nan 0.000 0.219 314 P C 1.270 178.645 177.300 0.125 0.000 1.146 314 P CA 1.161 64.341 63.100 0.133 0.000 0.808 314 P CB -0.130 31.547 31.700 -0.037 0.000 0.779 315 R N -1.368 119.081 120.500 -0.084 0.000 2.193 315 R HA -0.051 4.294 4.340 0.009 0.000 0.229 315 R C 1.889 177.973 176.300 -0.360 0.000 1.110 315 R CA 1.398 57.217 56.100 -0.470 0.000 0.988 315 R CB -1.095 28.753 30.300 -0.753 0.000 0.871 315 R HN 0.189 nan 8.270 nan 0.000 0.458 316 T N 1.317 115.907 114.554 0.060 0.000 2.929 316 T HA -0.046 4.309 4.350 0.009 0.000 0.271 316 T C 1.660 176.367 174.700 0.011 0.000 1.085 316 T CA 0.827 63.020 62.100 0.155 0.000 1.125 316 T CB -0.025 69.053 68.868 0.352 0.000 0.874 316 T HN 0.178 nan 8.240 nan 0.000 0.494 317 L N -0.059 121.164 121.223 0.001 0.000 2.156 317 L HA 0.044 4.389 4.340 0.009 0.000 0.208 317 L C 2.441 179.273 176.870 -0.064 0.000 1.095 317 L CA 0.921 55.732 54.840 -0.049 0.000 0.770 317 L CB -0.228 41.870 42.059 0.065 0.000 0.914 317 L HN 0.593 nan 8.230 nan 0.000 0.439 318 W N -2.613 118.557 121.300 -0.217 0.000 2.926 318 W HA 0.263 4.928 4.660 0.008 0.000 0.221 318 W C -0.093 176.320 176.519 -0.175 0.000 1.030 318 W CA -0.266 56.851 57.345 -0.380 0.000 1.330 318 W CB -0.174 28.795 29.460 -0.819 0.000 0.787 318 W HN -0.120 nan 8.180 nan 0.000 0.736 319 D N 3.960 123.663 120.400 -1.161 0.000 2.336 319 D HA 0.233 4.878 4.640 0.009 0.000 0.249 319 D C -1.700 174.376 176.300 -0.374 0.000 1.213 319 D CA -2.140 51.242 54.000 -1.030 0.000 0.870 319 D CB 1.933 41.768 40.800 -1.609 0.000 1.076 319 D HN -0.213 nan 8.370 nan 0.000 0.483 320 P HA -0.094 nan 4.420 nan 0.000 0.220 320 P C 1.068 178.320 177.300 -0.079 0.000 1.148 320 P CA 1.178 64.227 63.100 -0.084 0.000 0.803 320 P CB 0.128 31.814 31.700 -0.023 0.000 0.782 321 T N -5.965 108.539 114.554 -0.083 0.000 3.129 321 T HA -0.039 4.317 4.350 0.009 0.000 0.251 321 T C 0.260 174.947 174.700 -0.020 0.000 1.117 321 T CA -0.062 62.011 62.100 -0.046 0.000 1.034 321 T CB -0.811 68.045 68.868 -0.019 0.000 0.968 321 T HN -0.060 nan 8.240 nan 0.000 0.526 322 Y N 1.984 122.170 120.300 -0.190 0.000 2.335 322 Y HA 0.563 5.119 4.550 0.008 0.000 0.339 322 Y C -0.777 175.049 175.900 -0.123 0.000 0.987 322 Y CA -2.435 55.567 58.100 -0.163 0.000 1.140 322 Y CB 0.577 38.903 38.460 -0.224 0.000 1.173 322 Y HN 0.075 nan 8.280 nan 0.000 0.486 323 I N 7.203 127.328 120.570 -0.741 0.000 2.390 323 I HA 0.169 4.344 4.170 0.009 0.000 0.283 323 I C -0.071 175.575 176.117 -0.784 0.000 1.016 323 I CA -0.827 60.129 61.300 -0.572 0.000 1.151 323 I CB 0.985 38.788 38.000 -0.328 0.000 1.293 323 I HN 0.703 nan 8.210 nan 0.000 0.458 324 E N 4.054 123.872 120.200 -0.638 0.000 2.369 324 E HA 0.139 4.494 4.350 0.009 0.000 0.255 324 E C -0.599 175.877 176.600 -0.208 0.000 1.172 324 E CA -0.614 55.561 56.400 -0.374 0.000 0.932 324 E CB 1.114 30.782 29.700 -0.053 0.000 1.040 324 E HN 0.345 nan 8.360 nan 0.000 0.454 325 D N 1.062 121.400 120.400 -0.103 0.000 2.441 325 D HA 0.177 4.822 4.640 0.009 0.000 0.221 325 D C -1.352 174.927 176.300 -0.034 0.000 1.156 325 D CA -0.060 53.901 54.000 -0.065 0.000 0.896 325 D CB -0.080 40.703 40.800 -0.028 0.000 1.028 325 D HN 0.557 nan 8.370 nan 0.000 0.509 326 S N 2.952 118.623 115.700 -0.049 0.000 2.615 326 S HA 0.205 4.681 4.470 0.009 0.000 0.268 326 S C 0.925 175.538 174.600 0.022 0.000 1.146 326 S CA -1.016 57.171 58.200 -0.022 0.000 0.818 326 S CB 0.036 63.149 63.200 -0.146 0.000 1.111 326 S HN 0.417 nan 8.310 nan 0.000 0.465 327 W N 0.901 122.226 121.300 0.043 0.000 2.425 327 W HA 0.078 4.743 4.660 0.008 0.000 0.277 327 W C 1.154 177.742 176.519 0.114 0.000 1.231 327 W CA 0.817 58.260 57.345 0.163 0.000 1.248 327 W CB -1.126 28.425 29.460 0.152 0.000 1.117 327 W HN 0.606 nan 8.180 nan 0.000 0.568 328 I N 1.808 121.903 120.570 -0.792 0.000 2.286 328 I HA -0.098 4.078 4.170 0.009 0.000 0.245 328 I C 2.924 178.812 176.117 -0.382 0.000 1.104 328 I CA 1.774 62.543 61.300 -0.885 0.000 1.397 328 I CB -1.207 36.123 38.000 -1.117 0.000 1.072 328 I HN 0.017 nan 8.210 nan 0.000 0.417 329 G N -0.098 108.535 108.800 -0.279 0.000 2.432 329 G HA2 -0.274 3.691 3.960 0.009 0.000 0.219 329 G HA3 -0.274 3.691 3.960 0.009 0.000 0.219 329 G C 1.570 176.364 174.900 -0.177 0.000 1.135 329 G CA 0.565 45.544 45.100 -0.201 0.000 0.767 329 G HN 0.395 nan 8.290 nan 0.000 0.550 330 Q N -1.098 118.608 119.800 -0.157 0.000 2.033 330 Q HA -0.035 4.310 4.340 0.009 0.000 0.196 330 Q C 1.966 177.786 176.000 -0.300 0.000 0.970 330 Q CA 1.048 56.681 55.803 -0.284 0.000 0.828 330 Q CB -0.089 28.416 28.738 -0.389 0.000 0.895 330 Q HN 0.642 nan 8.270 nan 0.000 0.440 331 W N -0.107 121.205 121.300 0.019 0.000 3.211 331 W HA 0.227 4.892 4.660 0.009 0.000 0.292 331 W C 0.494 177.053 176.519 0.066 0.000 1.268 331 W CA -0.361 57.025 57.345 0.069 0.000 1.702 331 W CB 0.932 30.488 29.460 0.160 0.000 1.092 331 W HN -0.119 nan 8.180 nan 0.000 0.643 332 K N 0.722 121.213 120.400 0.152 0.000 2.896 332 K HA 0.210 4.535 4.320 0.009 0.000 0.210 332 K C 0.746 177.394 176.600 0.080 0.000 1.116 332 K CA -0.204 56.168 56.287 0.141 0.000 1.050 332 K CB 0.334 32.705 32.500 -0.216 0.000 0.812 332 K HN 0.186 nan 8.250 nan 0.000 0.462 333 K N 0.667 121.078 120.400 0.019 0.000 2.152 333 K HA -0.119 4.206 4.320 0.009 0.000 0.206 333 K C 0.715 177.280 176.600 -0.058 0.000 1.048 333 K CA 1.177 57.442 56.287 -0.037 0.000 0.933 333 K CB 0.176 32.637 32.500 -0.065 0.000 0.721 333 K HN 0.146 nan 8.250 nan 0.000 0.447 334 D N -0.182 120.157 120.400 -0.102 0.000 2.378 334 D HA -0.108 4.537 4.640 0.009 0.000 0.222 334 D C 0.636 176.609 176.300 -0.545 0.000 0.980 334 D CA 1.020 54.825 54.000 -0.323 0.000 0.907 334 D CB 0.069 40.607 40.800 -0.438 0.000 0.899 334 D HN 0.199 nan 8.370 nan 0.000 0.527 335 F N -0.084 119.834 119.950 -0.055 0.000 2.661 335 F HA 0.284 4.816 4.527 0.009 0.000 0.306 335 F C 0.615 176.428 175.800 0.022 0.000 1.094 335 F CA -0.184 57.777 58.000 -0.065 0.000 1.254 335 F CB 0.519 39.594 39.000 0.125 0.000 1.040 335 F HN -0.273 nan 8.300 nan 0.000 0.562 336 L N 1.897 123.175 121.223 0.092 0.000 2.342 336 L HA 0.510 4.855 4.340 0.009 0.000 0.271 336 L C -2.261 174.608 176.870 -0.003 0.000 1.008 336 L CA -2.203 52.669 54.840 0.053 0.000 0.818 336 L CB 1.798 43.863 42.059 0.011 0.000 1.296 336 L HN -0.250 nan 8.230 nan 0.000 0.427 337 P HA 0.042 nan 4.420 nan 0.000 0.271 337 P C 0.635 177.945 177.300 0.016 0.000 1.218 337 P CA -0.276 62.808 63.100 -0.027 0.000 0.780 337 P CB 1.558 33.207 31.700 -0.086 0.000 0.901 338 I N 2.882 123.439 120.570 -0.021 0.000 2.226 338 I HA -0.224 3.951 4.170 0.009 0.000 0.245 338 I C 2.220 178.344 176.117 0.011 0.000 1.100 338 I CA 1.396 62.694 61.300 -0.003 0.000 1.374 338 I CB -0.649 37.151 38.000 -0.334 0.000 1.057 338 I HN 0.295 nan 8.210 nan 0.000 0.413 339 L N 0.416 121.600 121.223 -0.066 0.000 2.017 339 L HA -0.130 4.215 4.340 0.009 0.000 0.208 339 L C -0.210 176.695 176.870 0.058 0.000 1.073 339 L CA 1.397 56.228 54.840 -0.015 0.000 0.745 339 L CB -2.185 39.862 42.059 -0.020 0.000 0.894 339 L HN 0.191 nan 8.230 nan 0.000 0.432 340 P HA -0.119 nan 4.420 nan 0.000 0.217 340 P C 0.947 178.326 177.300 0.133 0.000 1.150 340 P CA 1.353 64.512 63.100 0.099 0.000 0.832 340 P CB -0.035 31.713 31.700 0.081 0.000 0.787 341 N N -1.210 117.585 118.700 0.159 0.000 2.188 341 N HA -0.070 4.675 4.740 0.009 0.000 0.184 341 N C 1.582 177.328 175.510 0.394 0.000 1.018 341 N CA 0.866 54.062 53.050 0.243 0.000 0.858 341 N CB -0.691 37.943 38.487 0.245 0.000 0.989 341 N HN 0.068 nan 8.380 nan 0.000 0.426 342 L N 0.098 121.523 121.223 0.336 0.000 2.056 342 L HA -0.095 4.251 4.340 0.009 0.000 0.207 342 L C 1.868 178.834 176.870 0.160 0.000 1.078 342 L CA 0.847 55.833 54.840 0.243 0.000 0.749 342 L CB -0.360 41.736 42.059 0.061 0.000 0.901 342 L HN 0.212 nan 8.230 nan 0.000 0.433 343 L N -0.647 120.653 121.223 0.129 0.000 2.093 343 L HA -0.198 4.147 4.340 0.009 0.000 0.208 343 L C 2.131 179.076 176.870 0.125 0.000 1.085 343 L CA 0.872 55.772 54.840 0.100 0.000 0.755 343 L CB -0.581 41.535 42.059 0.095 0.000 0.904 343 L HN 0.246 nan 8.230 nan 0.000 0.435 344 D N -0.453 120.042 120.400 0.159 0.000 2.144 344 D HA -0.137 4.508 4.640 0.009 0.000 0.199 344 D C 2.421 178.845 176.300 0.207 0.000 0.984 344 D CA 1.196 55.290 54.000 0.157 0.000 0.834 344 D CB -0.039 40.852 40.800 0.151 0.000 0.955 344 D HN 0.100 nan 8.370 nan 0.000 0.465 345 S N 0.112 115.996 115.700 0.306 0.000 2.368 345 S HA -0.064 4.411 4.470 0.009 0.000 0.225 345 S C 2.148 176.940 174.600 0.319 0.000 1.030 345 S CA 0.414 58.865 58.200 0.418 0.000 0.999 345 S CB -0.095 63.408 63.200 0.504 0.000 0.844 345 S HN 0.259 nan 8.310 nan 0.000 0.459 346 I N 1.295 121.979 120.570 0.191 0.000 2.179 346 I HA -0.201 3.974 4.170 0.009 0.000 0.242 346 I C 2.678 178.864 176.117 0.116 0.000 1.088 346 I CA 1.330 62.706 61.300 0.126 0.000 1.357 346 I CB -0.301 37.721 38.000 0.037 0.000 1.051 346 I HN 0.365 nan 8.210 nan 0.000 0.409 347 E N 1.194 121.449 120.200 0.092 0.000 2.153 347 E HA -0.238 4.117 4.350 0.009 0.000 0.194 347 E C 2.072 178.686 176.600 0.024 0.000 0.988 347 E CA 1.231 57.664 56.400 0.054 0.000 0.811 347 E CB 0.179 29.907 29.700 0.048 0.000 0.746 347 E HN 0.428 nan 8.360 nan 0.000 0.466 348 K N -1.028 119.382 120.400 0.016 0.000 2.137 348 K HA -0.066 4.259 4.320 0.009 0.000 0.202 348 K C 1.463 177.850 176.600 -0.355 0.000 1.052 348 K CA 1.026 57.204 56.287 -0.181 0.000 0.961 348 K CB 0.128 32.486 32.500 -0.236 0.000 0.741 348 K HN 0.214 nan 8.250 nan 0.000 0.452 349 Y N -2.017 118.350 120.300 0.112 0.000 2.498 349 Y HA 0.142 4.697 4.550 0.009 0.000 0.259 349 Y C 0.171 176.133 175.900 0.104 0.000 1.086 349 Y CA -0.161 57.997 58.100 0.096 0.000 1.287 349 Y CB 0.785 39.313 38.460 0.113 0.000 1.146 349 Y HN -0.031 nan 8.280 nan 0.000 0.523 350 Y N 1.056 121.408 120.300 0.086 0.000 2.583 350 Y HA 0.288 4.844 4.550 0.009 0.000 0.303 350 Y C -2.995 172.897 175.900 -0.015 0.000 1.108 350 Y CA -2.670 55.437 58.100 0.011 0.000 1.252 350 Y CB 0.801 39.245 38.460 -0.026 0.000 1.114 350 Y HN -0.116 nan 8.280 nan 0.000 0.594 351 P HA 0.090 nan 4.420 nan 0.000 0.265 351 P C 0.728 178.033 177.300 0.008 0.000 1.187 351 P CA 2.650 65.797 63.100 0.080 0.000 0.766 351 P CB 0.773 32.511 31.700 0.065 0.000 0.820 352 G N 1.158 109.918 108.800 -0.068 0.000 2.217 352 G HA2 -0.217 3.748 3.960 0.009 0.000 0.246 352 G HA3 -0.217 3.748 3.960 0.009 0.000 0.246 352 G C 0.314 175.060 174.900 -0.256 0.000 0.990 352 G CA 0.081 45.102 45.100 -0.132 0.000 0.627 352 G HN 0.610 nan 8.290 nan 0.000 0.522 353 T N 2.306 116.662 114.554 -0.331 0.000 2.901 353 T HA 0.474 4.829 4.350 0.009 0.000 0.301 353 T C 0.681 175.197 174.700 -0.306 0.000 1.012 353 T CA 0.284 62.128 62.100 -0.426 0.000 1.135 353 T CB 1.271 69.860 68.868 -0.465 0.000 0.936 353 T HN 0.435 nan 8.240 nan 0.000 0.539 354 K N 1.301 121.477 120.400 -0.373 0.000 2.098 354 K HA 0.605 4.930 4.320 0.009 0.000 0.244 354 K C -0.703 175.748 176.600 -0.248 0.000 1.014 354 K CA -0.873 55.205 56.287 -0.347 0.000 0.917 354 K CB 0.646 32.765 32.500 -0.634 0.000 1.072 354 K HN 0.248 nan 8.250 nan 0.000 0.477 355 L N 0.608 121.745 121.223 -0.144 0.000 2.362 355 L HA 0.626 4.971 4.340 0.009 0.000 0.275 355 L C -1.610 175.213 176.870 -0.079 0.000 0.998 355 L CA -0.177 54.591 54.840 -0.120 0.000 0.820 355 L CB 1.693 43.692 42.059 -0.101 0.000 1.270 355 L HN 0.756 nan 8.230 nan 0.000 0.415 356 A N 5.437 128.212 122.820 -0.074 0.000 2.449 356 A HA 0.798 5.123 4.320 0.009 0.000 0.302 356 A C -1.336 176.226 177.584 -0.036 0.000 1.048 356 A CA -0.497 51.525 52.037 -0.025 0.000 0.708 356 A CB 1.284 20.398 19.000 0.190 0.000 1.274 356 A HN 0.499 nan 8.150 nan 0.000 0.410 357 I N 3.600 124.102 120.570 -0.112 0.000 2.412 357 I HA 0.170 4.345 4.170 0.009 0.000 0.279 357 I C 1.479 177.710 176.117 0.190 0.000 1.063 357 I CA 0.011 61.319 61.300 0.014 0.000 1.193 357 I CB 0.017 37.913 38.000 -0.174 0.000 1.370 357 I HN 0.809 nan 8.210 nan 0.000 0.479 358 T N 1.099 115.815 114.554 0.270 0.000 3.118 358 T HA 0.197 4.553 4.350 0.009 0.000 0.260 358 T C 0.548 175.324 174.700 0.126 0.000 1.139 358 T CA 0.426 62.672 62.100 0.242 0.000 1.085 358 T CB 0.244 69.278 68.868 0.277 0.000 0.934 358 T HN 0.534 nan 8.240 nan 0.000 0.518 359 E N 0.160 120.401 120.200 0.069 0.000 2.321 359 E HA 0.521 4.876 4.350 0.009 0.000 0.281 359 E C -1.817 174.706 176.600 -0.128 0.000 0.910 359 E CA -1.121 55.167 56.400 -0.187 0.000 0.770 359 E CB 2.236 31.481 29.700 -0.758 0.000 1.225 359 E HN 0.527 nan 8.360 nan 0.000 0.417 360 Y N -0.040 120.116 120.300 -0.241 0.000 2.702 360 Y HA 0.673 5.228 4.550 0.008 0.000 0.336 360 Y C -2.076 173.890 175.900 0.109 0.000 1.203 360 Y CA -1.098 56.881 58.100 -0.202 0.000 1.072 360 Y CB 1.718 40.364 38.460 0.308 0.000 1.327 360 Y HN 0.362 nan 8.280 nan 0.000 0.456 361 D N 0.958 121.549 120.400 0.318 0.000 2.614 361 D HA 0.197 4.843 4.640 0.009 0.000 0.203 361 D C -1.708 174.800 176.300 0.346 0.000 1.312 361 D CA -0.491 53.794 54.000 0.474 0.000 0.889 361 D CB 0.681 41.669 40.800 0.313 0.000 1.615 361 D HN 0.602 nan 8.370 nan 0.000 0.567 362 Y N 2.685 123.209 120.300 0.372 0.000 2.461 362 Y HA 0.446 5.001 4.550 0.009 0.000 0.277 362 Y C 1.697 177.698 175.900 0.169 0.000 1.182 362 Y CA 0.826 59.069 58.100 0.239 0.000 1.276 362 Y CB 0.296 38.900 38.460 0.240 0.000 1.087 362 Y HN 0.712 nan 8.280 nan 0.000 0.519 363 G N -0.225 108.731 108.800 0.260 0.000 2.750 363 G HA2 0.018 3.984 3.960 0.009 0.000 0.228 363 G HA3 0.018 3.984 3.960 0.009 0.000 0.228 363 G C 0.774 175.803 174.900 0.214 0.000 1.367 363 G CA -0.240 44.972 45.100 0.187 0.000 0.871 363 G HN 1.056 nan 8.290 nan 0.000 0.560 364 G N -1.332 107.571 108.800 0.172 0.000 2.321 364 G HA2 0.109 4.074 3.960 0.009 0.000 0.287 364 G HA3 0.109 4.074 3.960 0.009 0.000 0.287 364 G C 2.038 177.073 174.900 0.226 0.000 1.018 364 G CA 1.341 46.551 45.100 0.184 0.000 0.855 364 G HN 2.461 nan 8.290 nan 0.000 0.507 365 G N 0.904 109.836 108.800 0.221 0.000 2.485 365 G HA2 -0.215 3.751 3.960 0.009 0.000 0.221 365 G HA3 -0.215 3.751 3.960 0.009 0.000 0.221 365 G C 1.305 176.343 174.900 0.230 0.000 1.115 365 G CA 1.411 46.637 45.100 0.211 0.000 0.751 365 G HN 1.121 nan 8.290 nan 0.000 0.567 366 N N -1.107 117.746 118.700 0.255 0.000 2.273 366 N HA 0.053 4.799 4.740 0.009 0.000 0.231 366 N C -0.266 175.490 175.510 0.411 0.000 1.134 366 N CA -0.392 52.844 53.050 0.310 0.000 0.856 366 N CB -0.255 38.359 38.487 0.212 0.000 1.068 366 N HN 0.397 nan 8.380 nan 0.000 0.510 367 H N -0.062 119.105 119.070 0.163 0.000 2.690 367 H HA 0.233 4.794 4.556 0.009 0.000 0.368 367 H C 0.531 175.533 175.328 -0.542 0.000 1.150 367 H CA -0.721 55.260 56.048 -0.112 0.000 1.174 367 H CB 2.477 32.234 29.762 -0.008 0.000 1.684 367 H HN -0.090 nan 8.280 nan 0.000 0.538 368 I N 3.235 122.969 120.570 -1.393 0.000 2.248 368 I HA -0.272 3.903 4.170 0.009 0.000 0.248 368 I C 2.300 178.231 176.117 -0.309 0.000 1.107 368 I CA 2.556 63.207 61.300 -1.082 0.000 1.373 368 I CB -0.485 37.053 38.000 -0.770 0.000 1.055 368 I HN 0.801 nan 8.210 nan 0.000 0.418 369 T N -2.398 112.147 114.554 -0.015 0.000 2.915 369 T HA -0.015 4.340 4.350 0.009 0.000 0.269 369 T C 2.016 176.830 174.700 0.191 0.000 1.071 369 T CA 0.860 63.071 62.100 0.186 0.000 1.132 369 T CB -1.396 67.678 68.868 0.343 0.000 0.878 369 T HN 0.420 nan 8.240 nan 0.000 0.479 370 G N 0.864 109.780 108.800 0.193 0.000 2.448 370 G HA2 0.209 4.175 3.960 0.009 0.000 0.218 370 G HA3 0.209 4.175 3.960 0.009 0.000 0.218 370 G C 1.586 176.592 174.900 0.176 0.000 1.135 370 G CA 0.448 45.669 45.100 0.201 0.000 0.784 370 G HN 0.622 nan 8.290 nan 0.000 0.543 371 G N 0.981 109.892 108.800 0.185 0.000 2.396 371 G HA2 -0.063 3.902 3.960 0.009 0.000 0.214 371 G HA3 -0.063 3.902 3.960 0.009 0.000 0.214 371 G C 1.724 176.871 174.900 0.412 0.000 1.166 371 G CA 0.543 45.807 45.100 0.274 0.000 0.793 371 G HN 0.409 nan 8.290 nan 0.000 0.533 372 I N 1.368 122.130 120.570 0.320 0.000 2.252 372 I HA -0.125 4.050 4.170 0.009 0.000 0.245 372 I C 3.279 179.478 176.117 0.136 0.000 1.102 372 I CA 0.928 62.349 61.300 0.202 0.000 1.385 372 I CB -0.194 37.866 38.000 0.101 0.000 1.064 372 I HN 0.232 nan 8.210 nan 0.000 0.414 373 A N 0.270 123.161 122.820 0.118 0.000 1.933 373 A HA -0.291 4.034 4.320 0.009 0.000 0.218 373 A C 2.237 179.778 177.584 -0.072 0.000 1.175 373 A CA 1.977 54.033 52.037 0.031 0.000 0.628 373 A CB -0.612 18.456 19.000 0.112 0.000 0.814 373 A HN 0.421 nan 8.150 nan 0.000 0.444 374 Q N 0.032 119.849 119.800 0.028 0.000 2.084 374 Q HA -0.038 4.307 4.340 0.009 0.000 0.202 374 Q C 2.014 177.999 176.000 -0.026 0.000 0.978 374 Q CA 2.300 58.102 55.803 -0.003 0.000 0.844 374 Q CB -0.650 28.108 28.738 0.034 0.000 0.898 374 Q HN 0.539 nan 8.270 nan 0.000 0.426 375 A N 0.105 122.995 122.820 0.116 0.000 1.930 375 A HA -0.173 4.152 4.320 0.009 0.000 0.217 375 A C 1.949 179.570 177.584 0.061 0.000 1.175 375 A CA 1.737 53.908 52.037 0.223 0.000 0.627 375 A CB -0.832 18.348 19.000 0.300 0.000 0.815 375 A HN 0.521 nan 8.150 nan 0.000 0.443 376 D N -0.364 120.037 120.400 0.001 0.000 2.097 376 D HA -0.106 4.539 4.640 0.009 0.000 0.197 376 D C 1.932 178.057 176.300 -0.291 0.000 0.984 376 D CA 1.440 55.434 54.000 -0.009 0.000 0.826 376 D CB -0.169 40.655 40.800 0.041 0.000 0.973 376 D HN 0.127 nan 8.370 nan 0.000 0.460 377 V N 0.698 120.343 119.914 -0.448 0.000 2.332 377 V HA -0.232 3.893 4.120 0.009 0.000 0.248 377 V C 2.670 178.133 176.094 -1.052 0.000 1.055 377 V CA 1.247 63.061 62.300 -0.810 0.000 1.038 377 V CB -0.455 30.793 31.823 -0.958 0.000 0.651 377 V HN 0.293 nan 8.190 nan 0.000 0.450 378 L N 0.155 120.907 121.223 -0.784 0.000 2.141 378 L HA -0.063 4.282 4.340 0.009 0.000 0.209 378 L C 2.605 178.981 176.870 -0.822 0.000 1.094 378 L CA 1.579 55.946 54.840 -0.788 0.000 0.763 378 L CB -1.079 40.463 42.059 -0.862 0.000 0.908 378 L HN 0.472 nan 8.230 nan 0.000 0.437 379 G N 0.272 108.522 108.800 -0.917 0.000 2.408 379 G HA2 -0.178 3.787 3.960 0.009 0.000 0.217 379 G HA3 -0.178 3.787 3.960 0.009 0.000 0.217 379 G C 1.595 175.883 174.900 -1.019 0.000 1.150 379 G CA 0.478 44.783 45.100 -1.325 0.000 0.776 379 G HN 0.258 nan 8.290 nan 0.000 0.542 380 I N 0.024 120.173 120.570 -0.702 0.000 2.202 380 I HA -0.092 4.083 4.170 0.009 0.000 0.242 380 I C 2.406 178.579 176.117 0.093 0.000 1.091 380 I CA 0.649 61.859 61.300 -0.150 0.000 1.368 380 I CB -0.233 37.702 38.000 -0.108 0.000 1.058 380 I HN 0.002 nan 8.210 nan 0.000 0.410 381 F N 1.197 121.032 119.950 -0.191 0.000 2.126 381 F HA -0.144 4.389 4.527 0.009 0.000 0.299 381 F C 2.539 178.246 175.800 -0.154 0.000 1.096 381 F CA 1.255 59.153 58.000 -0.171 0.000 1.255 381 F CB -1.791 37.038 39.000 -0.285 0.000 0.997 381 F HN 0.054 nan 8.300 nan 0.000 0.479 382 G N -0.741 108.044 108.800 -0.026 0.000 2.404 382 G HA2 -0.265 3.701 3.960 0.009 0.000 0.215 382 G HA3 -0.265 3.701 3.960 0.009 0.000 0.215 382 G C 1.791 176.679 174.900 -0.019 0.000 1.174 382 G CA 0.761 45.841 45.100 -0.033 0.000 0.780 382 G HN 0.319 nan 8.290 nan 0.000 0.537 383 K N -0.637 119.722 120.400 -0.069 0.000 2.097 383 K HA -0.048 4.277 4.320 0.009 0.000 0.205 383 K C 1.695 178.056 176.600 -0.397 0.000 1.050 383 K CA 0.890 57.047 56.287 -0.218 0.000 0.938 383 K CB -0.204 32.123 32.500 -0.287 0.000 0.718 383 K HN 0.430 nan 8.250 nan 0.000 0.442 384 Y N -0.476 119.833 120.300 0.015 0.000 2.461 384 Y HA 0.214 4.769 4.550 0.009 0.000 0.277 384 Y C 1.148 177.064 175.900 0.028 0.000 1.182 384 Y CA 0.419 58.541 58.100 0.037 0.000 1.276 384 Y CB 0.974 39.477 38.460 0.071 0.000 1.087 384 Y HN 0.338 nan 8.280 nan 0.000 0.519 385 G N -0.004 108.840 108.800 0.073 0.000 2.132 385 G HA2 -0.256 3.710 3.960 0.009 0.000 0.234 385 G HA3 -0.256 3.710 3.960 0.009 0.000 0.234 385 G C -0.100 174.820 174.900 0.034 0.000 0.989 385 G CA -0.011 45.116 45.100 0.046 0.000 0.676 385 G HN 0.093 nan 8.290 nan 0.000 0.522 386 V N 0.482 120.402 119.914 0.010 0.000 2.655 386 V HA 0.202 4.327 4.120 0.009 0.000 0.300 386 V C 1.463 177.534 176.094 -0.037 0.000 1.044 386 V CA 0.751 62.999 62.300 -0.088 0.000 1.095 386 V CB 1.015 32.645 31.823 -0.322 0.000 0.952 386 V HN 0.381 nan 8.190 nan 0.000 0.485 387 Y N 5.191 125.400 120.300 -0.150 0.000 2.269 387 Y HA 0.322 4.878 4.550 0.009 0.000 0.294 387 Y C 0.492 176.359 175.900 -0.055 0.000 1.120 387 Y CA 1.024 59.071 58.100 -0.090 0.000 1.159 387 Y CB 0.420 38.823 38.460 -0.094 0.000 1.024 387 Y HN 0.463 nan 8.280 nan 0.000 0.532 388 L N 0.343 121.471 121.223 -0.159 0.000 2.472 388 L HA 0.757 5.102 4.340 0.009 0.000 0.260 388 L C -1.859 174.923 176.870 -0.146 0.000 0.963 388 L CA -0.659 54.050 54.840 -0.217 0.000 0.829 388 L CB 1.974 43.871 42.059 -0.271 0.000 1.348 388 L HN -0.011 nan 8.230 nan 0.000 0.408 389 A N 1.584 124.354 122.820 -0.084 0.000 2.520 389 A HA 0.826 5.151 4.320 0.009 0.000 0.298 389 A C -0.998 176.742 177.584 0.260 0.000 1.051 389 A CA -0.203 51.862 52.037 0.047 0.000 0.690 389 A CB 1.953 20.911 19.000 -0.070 0.000 1.281 389 A HN 0.633 nan 8.150 nan 0.000 0.402 390 T N -0.342 114.437 114.554 0.375 0.000 2.965 390 T HA 0.530 4.885 4.350 0.009 0.000 0.306 390 T C -0.575 174.245 174.700 0.200 0.000 0.991 390 T CA -0.332 61.946 62.100 0.297 0.000 1.001 390 T CB 0.491 69.472 68.868 0.187 0.000 0.984 390 T HN 0.983 nan 8.240 nan 0.000 0.446 391 F N 4.038 123.927 119.950 -0.102 0.000 2.563 391 F HA 0.456 4.989 4.527 0.009 0.000 0.363 391 F C -0.056 175.647 175.800 -0.162 0.000 1.123 391 F CA -0.817 56.847 58.000 -0.560 0.000 1.307 391 F CB 0.516 39.316 39.000 -0.334 0.000 1.115 391 F HN 0.737 nan 8.300 nan 0.000 0.592 392 W N 8.119 128.691 121.300 -1.213 0.000 2.318 392 W HA 0.577 5.243 4.660 0.009 0.000 0.315 392 W C -0.771 175.044 176.519 -1.174 0.000 1.033 392 W CA -0.291 56.579 57.345 -0.793 0.000 1.275 392 W CB 0.973 30.261 29.460 -0.286 0.000 1.250 392 W HN 0.942 nan 8.180 nan 0.000 0.421 393 G N 4.320 112.472 108.800 -1.080 0.000 2.358 393 G HA2 0.179 4.144 3.960 0.009 0.000 0.301 393 G HA3 0.179 4.144 3.960 0.009 0.000 0.301 393 G C -1.449 173.372 174.900 -0.132 0.000 1.539 393 G CA -0.800 44.018 45.100 -0.471 0.000 0.893 393 G HN 0.455 nan 8.290 nan 0.000 0.636 394 D N -0.349 120.056 120.400 0.009 0.000 2.466 394 D HA 0.592 5.238 4.640 0.009 0.000 0.262 394 D C 1.539 177.895 176.300 0.095 0.000 1.177 394 D CA 0.162 54.177 54.000 0.024 0.000 1.035 394 D CB 0.982 41.789 40.800 0.011 0.000 1.105 394 D HN 0.902 nan 8.370 nan 0.000 0.551 395 A N -0.487 122.363 122.820 0.049 0.000 2.259 395 A HA -0.046 4.279 4.320 0.009 0.000 0.212 395 A C 1.844 179.450 177.584 0.037 0.000 1.178 395 A CA 1.360 53.419 52.037 0.037 0.000 0.734 395 A CB -1.157 17.851 19.000 0.013 0.000 0.774 395 A HN 0.560 nan 8.150 nan 0.000 0.481 396 S N -0.010 115.726 115.700 0.060 0.000 2.522 396 S HA -0.004 4.471 4.470 0.009 0.000 0.227 396 S C 0.552 175.197 174.600 0.075 0.000 0.986 396 S CA 0.026 58.263 58.200 0.061 0.000 0.929 396 S CB -0.372 62.872 63.200 0.074 0.000 0.769 396 S HN 0.503 nan 8.310 nan 0.000 0.529 397 N N 4.127 122.883 118.700 0.094 0.000 3.124 397 N HA 0.091 4.836 4.740 0.009 0.000 0.284 397 N C 0.703 176.218 175.510 0.008 0.000 1.209 397 N CA 0.060 53.169 53.050 0.098 0.000 1.149 397 N CB 0.250 38.834 38.487 0.161 0.000 1.434 397 N HN 0.631 nan 8.380 nan 0.000 0.529 398 N N 0.696 119.382 118.700 -0.024 0.000 2.149 398 N HA -0.234 4.511 4.740 0.009 0.000 0.188 398 N C 1.029 176.372 175.510 -0.278 0.000 1.019 398 N CA 1.422 54.379 53.050 -0.155 0.000 0.857 398 N CB -0.438 37.926 38.487 -0.204 0.000 0.997 398 N HN 0.392 nan 8.380 nan 0.000 0.426 399 Y N 1.515 121.729 120.300 -0.142 0.000 2.337 399 Y HA 0.037 4.592 4.550 0.009 0.000 0.293 399 Y C 2.715 178.455 175.900 -0.266 0.000 1.123 399 Y CA 1.322 59.270 58.100 -0.253 0.000 1.201 399 Y CB -0.422 37.958 38.460 -0.133 0.000 1.011 399 Y HN 0.086 nan 8.280 nan 0.000 0.545 400 T N -0.294 114.230 114.554 -0.050 0.000 2.746 400 T HA -0.183 4.172 4.350 0.009 0.000 0.267 400 T C 1.611 176.171 174.700 -0.234 0.000 1.039 400 T CA 1.727 63.714 62.100 -0.189 0.000 1.142 400 T CB -0.212 68.404 68.868 -0.419 0.000 0.866 400 T HN 0.412 nan 8.240 nan 0.000 0.444 401 E N 1.149 121.223 120.200 -0.210 0.000 2.110 401 E HA -0.046 4.309 4.350 0.009 0.000 0.193 401 E C 2.534 179.029 176.600 -0.175 0.000 0.988 401 E CA 0.929 57.228 56.400 -0.168 0.000 0.804 401 E CB -0.219 29.401 29.700 -0.132 0.000 0.745 401 E HN 0.487 nan 8.360 nan 0.000 0.458 402 A N 1.190 123.826 122.820 -0.308 0.000 1.930 402 A HA -0.082 4.243 4.320 0.009 0.000 0.217 402 A C 2.432 179.878 177.584 -0.229 0.000 1.175 402 A CA 1.571 53.350 52.037 -0.429 0.000 0.627 402 A CB -1.057 17.350 19.000 -0.989 0.000 0.815 402 A HN 0.359 nan 8.150 nan 0.000 0.443 403 G N 0.009 108.714 108.800 -0.159 0.000 2.422 403 G HA2 -0.178 3.787 3.960 0.009 0.000 0.218 403 G HA3 -0.178 3.787 3.960 0.009 0.000 0.218 403 G C 1.507 176.542 174.900 0.225 0.000 1.146 403 G CA 1.154 46.372 45.100 0.197 0.000 0.769 403 G HN 0.489 nan 8.290 nan 0.000 0.547 404 I N 0.762 121.387 120.570 0.090 0.000 2.233 404 I HA -0.120 4.055 4.170 0.009 0.000 0.243 404 I C 2.376 178.565 176.117 0.119 0.000 1.093 404 I CA 0.717 62.087 61.300 0.117 0.000 1.380 404 I CB -0.221 37.811 38.000 0.053 0.000 1.067 404 I HN 0.034 nan 8.210 nan 0.000 0.413 405 N N 0.872 119.610 118.700 0.064 0.000 2.364 405 N HA -0.163 4.583 4.740 0.009 0.000 0.183 405 N C 1.776 177.357 175.510 0.120 0.000 1.022 405 N CA 0.982 54.060 53.050 0.048 0.000 0.883 405 N CB -0.346 38.143 38.487 0.004 0.000 0.965 405 N HN 0.210 nan 8.380 nan 0.000 0.438 406 L N -0.249 121.098 121.223 0.206 0.000 2.191 406 L HA -0.126 4.219 4.340 0.009 0.000 0.212 406 L C 1.384 178.330 176.870 0.127 0.000 1.103 406 L CA 1.533 56.508 54.840 0.225 0.000 0.769 406 L CB -0.314 41.892 42.059 0.245 0.000 0.908 406 L HN 0.138 nan 8.230 nan 0.000 0.438 407 Y N -1.733 118.571 120.300 0.006 0.000 2.396 407 Y HA -0.025 4.530 4.550 0.009 0.000 0.292 407 Y C 2.543 178.314 175.900 -0.215 0.000 1.128 407 Y CA 1.186 59.183 58.100 -0.171 0.000 1.194 407 Y CB -0.342 37.792 38.460 -0.544 0.000 1.124 407 Y HN 0.264 nan 8.280 nan 0.000 0.543 408 T N -3.140 111.361 114.554 -0.088 0.000 3.051 408 T HA 0.093 4.448 4.350 0.009 0.000 0.255 408 T C 0.623 175.253 174.700 -0.117 0.000 1.085 408 T CA 0.622 62.639 62.100 -0.139 0.000 1.109 408 T CB 0.051 68.849 68.868 -0.117 0.000 0.921 408 T HN 0.069 nan 8.240 nan 0.000 0.488 409 N N 0.451 119.082 118.700 -0.115 0.000 2.926 409 N HA 0.107 4.852 4.740 0.009 0.000 0.201 409 N C -0.012 175.349 175.510 -0.248 0.000 1.419 409 N CA -0.483 52.425 53.050 -0.237 0.000 0.838 409 N CB 0.127 38.518 38.487 -0.160 0.000 1.534 409 N HN 0.426 nan 8.380 nan 0.000 0.569 410 Y N -0.151 119.989 120.300 -0.267 0.000 2.373 410 Y HA 0.144 4.699 4.550 0.009 0.000 0.293 410 Y C 1.221 176.819 175.900 -0.502 0.000 1.129 410 Y CA 1.199 59.099 58.100 -0.333 0.000 1.226 410 Y CB -0.120 38.064 38.460 -0.460 0.000 1.000 410 Y HN 0.082 nan 8.280 nan 0.000 0.549 411 D N -1.264 118.598 120.400 -0.898 0.000 2.369 411 D HA 0.219 4.864 4.640 0.009 0.000 0.211 411 D C 1.829 177.980 176.300 -0.250 0.000 1.077 411 D CA 0.320 53.958 54.000 -0.604 0.000 0.842 411 D CB 0.046 40.370 40.800 -0.793 0.000 0.947 411 D HN 0.474 nan 8.370 nan 0.000 0.509 412 G N 1.571 110.220 108.800 -0.250 0.000 2.179 412 G HA2 -0.349 3.616 3.960 0.009 0.000 0.260 412 G HA3 -0.349 3.616 3.960 0.009 0.000 0.260 412 G C 0.657 175.466 174.900 -0.151 0.000 0.977 412 G CA 0.531 45.545 45.100 -0.142 0.000 0.641 412 G HN 0.612 nan 8.290 nan 0.000 0.533 413 K N -1.031 119.237 120.400 -0.220 0.000 2.676 413 K HA 0.561 4.886 4.320 0.009 0.000 0.205 413 K C 1.284 177.755 176.600 -0.216 0.000 1.084 413 K CA 0.299 56.479 56.287 -0.178 0.000 1.057 413 K CB 0.773 33.190 32.500 -0.137 0.000 0.791 413 K HN 1.443 nan 8.250 nan 0.000 0.484 414 G N 0.370 109.009 108.800 -0.267 0.000 2.176 414 G HA2 -0.235 3.730 3.960 0.009 0.000 0.232 414 G HA3 -0.235 3.730 3.960 0.009 0.000 0.232 414 G C 0.456 175.141 174.900 -0.359 0.000 0.986 414 G CA -0.416 44.533 45.100 -0.252 0.000 0.643 414 G HN 0.627 nan 8.290 nan 0.000 0.522 415 G N 0.734 109.157 108.800 -0.629 0.000 2.305 415 G HA2 0.519 4.484 3.960 0.009 0.000 0.243 415 G HA3 0.519 4.484 3.960 0.009 0.000 0.243 415 G C 0.194 174.642 174.900 -0.753 0.000 1.288 415 G CA 0.942 45.481 45.100 -0.936 0.000 0.901 415 G HN 1.165 nan 8.290 nan 0.000 0.516 416 K N 1.152 121.445 120.400 -0.177 0.000 2.509 416 K HA 0.587 4.913 4.320 0.009 0.000 0.266 416 K C -1.060 175.642 176.600 0.170 0.000 0.987 416 K CA -1.174 55.153 56.287 0.066 0.000 0.868 416 K CB 1.468 33.938 32.500 -0.051 0.000 1.421 416 K HN 0.235 nan 8.250 nan 0.000 0.444 417 F N 1.570 121.542 119.950 0.036 0.000 2.545 417 F HA 0.267 4.799 4.527 0.008 0.000 0.348 417 F C 0.947 176.562 175.800 -0.309 0.000 1.163 417 F CA 0.869 58.789 58.000 -0.134 0.000 1.331 417 F CB 0.650 39.641 39.000 -0.016 0.000 1.138 417 F HN 0.756 nan 8.300 nan 0.000 0.602 418 G N 2.563 110.784 108.800 -0.965 0.000 2.614 418 G HA2 0.120 4.085 3.960 0.009 0.000 0.239 418 G HA3 0.120 4.085 3.960 0.009 0.000 0.239 418 G C -0.009 174.705 174.900 -0.310 0.000 1.240 418 G CA -0.019 44.729 45.100 -0.586 0.000 0.842 418 G HN 0.779 nan 8.290 nan 0.000 0.584 419 D N -1.448 118.864 120.400 -0.146 0.000 2.340 419 D HA 0.069 4.714 4.640 0.009 0.000 0.217 419 D C 0.481 176.756 176.300 -0.042 0.000 1.081 419 D CA 0.004 53.978 54.000 -0.042 0.000 0.842 419 D CB 0.268 41.053 40.800 -0.024 0.000 0.934 419 D HN 0.121 nan 8.370 nan 0.000 0.511 420 T N 0.276 114.781 114.554 -0.083 0.000 2.847 420 T HA 0.318 4.673 4.350 0.009 0.000 0.291 420 T C -0.669 173.993 174.700 -0.065 0.000 0.998 420 T CA -0.658 61.410 62.100 -0.052 0.000 0.967 420 T CB 1.612 70.456 68.868 -0.040 0.000 0.954 420 T HN 0.031 nan 8.240 nan 0.000 0.441 421 S N 2.995 118.682 115.700 -0.022 0.000 2.549 421 S HA 0.561 5.036 4.470 0.009 0.000 0.279 421 S C 0.243 174.836 174.600 -0.012 0.000 1.321 421 S CA -0.537 57.664 58.200 0.003 0.000 1.054 421 S CB 0.005 63.218 63.200 0.022 0.000 0.899 421 S HN 0.681 nan 8.310 nan 0.000 0.497 422 V N 2.640 122.553 119.914 -0.001 0.000 3.102 422 V HA 0.640 4.765 4.120 0.009 0.000 0.312 422 V C -0.246 175.847 176.094 -0.002 0.000 1.135 422 V CA -1.404 60.894 62.300 -0.003 0.000 1.022 422 V CB 1.406 33.230 31.823 0.002 0.000 1.056 422 V HN 0.944 nan 8.190 nan 0.000 0.436 423 K N 0.863 121.258 120.400 -0.009 0.000 2.472 423 K HA 0.331 4.656 4.320 0.009 0.000 0.280 423 K C -0.816 175.774 176.600 -0.016 0.000 1.028 423 K CA 0.282 56.557 56.287 -0.020 0.000 1.045 423 K CB 0.047 32.538 32.500 -0.014 0.000 0.902 423 K HN 1.015 nan 8.250 nan 0.000 0.478 424 C N 6.049 125.324 119.300 -0.043 0.000 2.789 424 C HA 0.352 4.817 4.460 0.009 0.000 0.367 424 C C -1.592 173.329 174.990 -0.115 0.000 1.062 424 C CA -0.662 58.320 59.018 -0.060 0.000 1.297 424 C CB 0.462 28.177 27.740 -0.042 0.000 1.794 424 C HN 0.854 nan 8.230 nan 0.000 0.474 425 E N 2.748 122.886 120.200 -0.103 0.000 2.195 425 E HA 0.510 4.865 4.350 0.009 0.000 0.271 425 E C -0.322 176.202 176.600 -0.126 0.000 0.923 425 E CA -0.202 56.134 56.400 -0.106 0.000 0.790 425 E CB 2.223 31.887 29.700 -0.060 0.000 1.155 425 E HN 0.684 nan 8.360 nan 0.000 0.402 426 T N -0.430 114.057 114.554 -0.111 0.000 2.885 426 T HA 0.214 4.569 4.350 0.009 0.000 0.285 426 T C 0.937 175.615 174.700 -0.035 0.000 1.019 426 T CA -0.402 61.643 62.100 -0.091 0.000 1.010 426 T CB 0.803 69.622 68.868 -0.082 0.000 1.022 426 T HN 0.384 nan 8.240 nan 0.000 0.466 427 S N 2.194 117.877 115.700 -0.029 0.000 2.562 427 S HA 0.135 4.610 4.470 0.009 0.000 0.221 427 S C 0.300 174.904 174.600 0.006 0.000 0.975 427 S CA -0.008 58.183 58.200 -0.014 0.000 0.918 427 S CB 0.037 63.219 63.200 -0.031 0.000 0.772 427 S HN 0.715 nan 8.310 nan 0.000 0.531 428 D N 1.186 121.599 120.400 0.022 0.000 2.328 428 D HA 0.208 4.853 4.640 0.009 0.000 0.243 428 D C 0.711 177.049 176.300 0.064 0.000 1.324 428 D CA -0.480 53.542 54.000 0.036 0.000 0.966 428 D CB 0.869 41.678 40.800 0.015 0.000 1.324 428 D HN 0.359 nan 8.370 nan 0.000 0.549 429 I N -0.015 120.608 120.570 0.088 0.000 3.291 429 I HA 0.121 4.296 4.170 0.009 0.000 0.279 429 I C 1.420 177.599 176.117 0.104 0.000 1.294 429 I CA 0.473 61.853 61.300 0.134 0.000 1.428 429 I CB 0.212 38.366 38.000 0.256 0.000 1.070 429 I HN 0.199 nan 8.210 nan 0.000 0.478 430 E N 1.240 121.481 120.200 0.069 0.000 2.102 430 E HA -0.082 4.274 4.350 0.009 0.000 0.190 430 E C 2.024 178.659 176.600 0.058 0.000 0.971 430 E CA 0.583 57.012 56.400 0.048 0.000 0.821 430 E CB 0.416 30.143 29.700 0.046 0.000 0.777 430 E HN 0.340 nan 8.360 nan 0.000 0.460 431 V N 0.414 120.365 119.914 0.062 0.000 3.506 431 V HA 0.092 4.217 4.120 0.009 0.000 0.263 431 V C 0.154 176.315 176.094 0.113 0.000 1.203 431 V CA 0.993 63.335 62.300 0.070 0.000 1.133 431 V CB 0.507 32.350 31.823 0.033 0.000 0.802 431 V HN 0.387 nan 8.190 nan 0.000 0.459 432 S N -1.519 114.253 115.700 0.120 0.000 2.625 432 S HA 0.749 5.225 4.470 0.009 0.000 0.271 432 S C -0.803 173.824 174.600 0.044 0.000 1.161 432 S CA -0.531 57.752 58.200 0.138 0.000 0.820 432 S CB 2.286 65.672 63.200 0.311 0.000 1.137 432 S HN 0.111 nan 8.310 nan 0.000 0.470 433 S N -0.233 115.440 115.700 -0.045 0.000 2.536 433 S HA 0.913 5.389 4.470 0.009 0.000 0.271 433 S C -1.214 173.175 174.600 -0.352 0.000 1.134 433 S CA -0.461 57.628 58.200 -0.184 0.000 0.897 433 S CB 1.615 64.789 63.200 -0.044 0.000 1.094 433 S HN 1.539 nan 8.310 nan 0.000 0.473 434 A N 2.140 124.576 122.820 -0.639 0.000 2.459 434 A HA 0.795 5.120 4.320 0.009 0.000 0.296 434 A C -2.150 174.958 177.584 -0.794 0.000 1.039 434 A CA -0.572 51.144 52.037 -0.536 0.000 0.698 434 A CB 0.887 19.682 19.000 -0.341 0.000 1.261 434 A HN 0.669 nan 8.150 nan 0.000 0.405 435 Y N 0.447 120.731 120.300 -0.027 0.000 2.425 435 Y HA 0.730 5.285 4.550 0.009 0.000 0.344 435 Y C 0.422 176.454 175.900 0.220 0.000 0.969 435 Y CA -0.363 57.777 58.100 0.065 0.000 1.052 435 Y CB 2.478 40.971 38.460 0.056 0.000 1.215 435 Y HN 0.998 nan 8.280 nan 0.000 0.451 436 A N 1.725 124.746 122.820 0.334 0.000 2.413 436 A HA 0.941 5.266 4.320 0.009 0.000 0.307 436 A C -0.741 176.882 177.584 0.064 0.000 1.087 436 A CA -0.431 51.731 52.037 0.209 0.000 0.750 436 A CB 1.407 20.458 19.000 0.086 0.000 1.296 436 A HN 0.877 nan 8.150 nan 0.000 0.423 437 S N 0.132 115.705 115.700 -0.212 0.000 2.588 437 S HA 0.805 5.280 4.470 0.009 0.000 0.269 437 S C -0.582 173.882 174.600 -0.227 0.000 1.157 437 S CA -0.250 57.731 58.200 -0.366 0.000 0.824 437 S CB 0.765 63.392 63.200 -0.956 0.000 1.126 437 S HN 1.745 nan 8.310 nan 0.000 0.464 438 I N -1.816 118.665 120.570 -0.148 0.000 3.294 438 I HA 0.879 5.054 4.170 0.009 0.000 0.311 438 I C -1.362 174.718 176.117 -0.062 0.000 1.111 438 I CA -1.612 59.664 61.300 -0.040 0.000 0.976 438 I CB 1.748 39.749 38.000 0.001 0.000 1.260 438 I HN 0.451 nan 8.210 nan 0.000 0.474 439 V N 2.708 122.617 119.914 -0.008 0.000 2.350 439 V HA 0.611 4.736 4.120 0.009 0.000 0.276 439 V C 0.960 177.048 176.094 -0.010 0.000 1.028 439 V CA 0.702 62.989 62.300 -0.021 0.000 0.860 439 V CB -0.314 31.514 31.823 0.009 0.000 0.990 439 V HN 1.242 nan 8.190 nan 0.000 0.453 440 G N 5.351 114.139 108.800 -0.019 0.000 2.596 440 G HA2 -0.244 3.721 3.960 0.009 0.000 0.304 440 G HA3 -0.244 3.721 3.960 0.009 0.000 0.304 440 G C 0.417 175.313 174.900 -0.005 0.000 1.189 440 G CA 0.507 45.602 45.100 -0.009 0.000 0.986 440 G HN 0.660 nan 8.290 nan 0.000 0.548 441 E N 1.401 121.602 120.200 0.001 0.000 2.548 441 E HA 0.226 4.581 4.350 0.009 0.000 0.206 441 E C -0.083 176.523 176.600 0.010 0.000 1.005 441 E CA -0.022 56.380 56.400 0.004 0.000 0.951 441 E CB 0.700 30.403 29.700 0.004 0.000 1.035 441 E HN 0.455 nan 8.360 nan 0.000 0.470 442 D N 2.131 122.540 120.400 0.015 0.000 2.329 442 D HA 0.053 4.698 4.640 0.009 0.000 0.232 442 D C -0.050 176.276 176.300 0.043 0.000 1.088 442 D CA -0.310 53.705 54.000 0.025 0.000 0.835 442 D CB 1.158 41.972 40.800 0.024 0.000 1.078 442 D HN -0.118 nan 8.370 nan 0.000 0.495 443 D N 1.311 121.745 120.400 0.057 0.000 2.336 443 D HA 0.005 4.651 4.640 0.009 0.000 0.228 443 D C 1.003 177.402 176.300 0.166 0.000 1.120 443 D CA -0.168 53.895 54.000 0.105 0.000 0.839 443 D CB 0.230 41.101 40.800 0.119 0.000 0.932 443 D HN 0.039 nan 8.370 nan 0.000 0.509 444 S N 0.051 115.816 115.700 0.109 0.000 2.383 444 S HA -0.104 4.372 4.470 0.009 0.000 0.229 444 S C 0.811 175.526 174.600 0.191 0.000 1.030 444 S CA 0.885 59.157 58.200 0.119 0.000 1.002 444 S CB -0.052 63.184 63.200 0.061 0.000 0.829 444 S HN 0.318 nan 8.310 nan 0.000 0.467 445 K N 0.909 121.381 120.400 0.121 0.000 2.450 445 K HA 0.414 4.740 4.320 0.009 0.000 0.257 445 K C -1.532 175.038 176.600 -0.050 0.000 0.953 445 K CA -0.526 55.773 56.287 0.020 0.000 0.844 445 K CB 1.873 34.377 32.500 0.007 0.000 1.103 445 K HN -0.004 nan 8.250 nan 0.000 0.429 446 L N 4.039 125.113 121.223 -0.249 0.000 2.287 446 L HA 0.297 4.642 4.340 0.009 0.000 0.287 446 L C -0.796 175.869 176.870 -0.341 0.000 1.022 446 L CA -0.163 54.511 54.840 -0.276 0.000 0.814 446 L CB 0.522 42.290 42.059 -0.485 0.000 1.217 446 L HN 0.573 nan 8.230 nan 0.000 0.420 447 H N 6.454 125.417 119.070 -0.179 0.000 2.473 447 H HA 0.514 5.076 4.556 0.009 0.000 0.327 447 H C -0.802 174.497 175.328 -0.047 0.000 1.105 447 H CA -0.332 55.651 56.048 -0.107 0.000 1.280 447 H CB 1.810 31.460 29.762 -0.187 0.000 1.450 447 H HN 0.541 nan 8.280 nan 0.000 0.492 448 I N 4.481 125.104 120.570 0.088 0.000 2.512 448 I HA 0.133 4.309 4.170 0.009 0.000 0.287 448 I C -0.475 175.615 176.117 -0.045 0.000 1.069 448 I CA -0.619 60.734 61.300 0.088 0.000 1.056 448 I CB 2.165 40.173 38.000 0.013 0.000 1.229 448 I HN 0.319 nan 8.210 nan 0.000 0.429 449 I N 6.715 127.246 120.570 -0.065 0.000 2.315 449 I HA 0.313 4.488 4.170 0.009 0.000 0.291 449 I C -0.516 175.533 176.117 -0.115 0.000 1.006 449 I CA -0.508 60.636 61.300 -0.261 0.000 1.265 449 I CB 1.392 39.133 38.000 -0.433 0.000 1.387 449 I HN 0.343 nan 8.210 nan 0.000 0.475 450 L N 8.689 129.833 121.223 -0.131 0.000 2.343 450 L HA 0.530 4.875 4.340 0.009 0.000 0.278 450 L C -1.073 175.696 176.870 -0.168 0.000 0.996 450 L CA -0.204 54.532 54.840 -0.174 0.000 0.831 450 L CB 1.193 43.164 42.059 -0.147 0.000 1.232 450 L HN 0.354 nan 8.230 nan 0.000 0.413 451 L N 4.555 125.688 121.223 -0.151 0.000 2.305 451 L HA 0.517 4.862 4.340 0.009 0.000 0.284 451 L C -0.398 176.473 176.870 0.002 0.000 1.013 451 L CA -0.621 54.174 54.840 -0.074 0.000 0.819 451 L CB 1.532 43.583 42.059 -0.013 0.000 1.227 451 L HN 0.584 nan 8.230 nan 0.000 0.417 452 N N 2.604 121.332 118.700 0.048 0.000 2.485 452 N HA 0.191 4.936 4.740 0.009 0.000 0.243 452 N C 0.214 175.765 175.510 0.069 0.000 0.987 452 N CA -0.284 52.859 53.050 0.155 0.000 0.940 452 N CB 1.068 39.671 38.487 0.192 0.000 1.122 452 N HN 0.457 nan 8.380 nan 0.000 0.509 453 K N 1.351 121.802 120.400 0.085 0.000 2.444 453 K HA 0.080 4.405 4.320 0.009 0.000 0.193 453 K C 0.223 176.871 176.600 0.079 0.000 1.024 453 K CA -0.228 56.102 56.287 0.070 0.000 1.077 453 K CB 0.085 32.638 32.500 0.088 0.000 0.833 453 K HN 0.445 nan 8.250 nan 0.000 0.517 454 N N 0.931 119.670 118.700 0.065 0.000 2.440 454 N HA -0.116 4.630 4.740 0.009 0.000 0.265 454 N C 0.361 175.910 175.510 0.065 0.000 1.239 454 N CA 0.514 53.604 53.050 0.066 0.000 0.909 454 N CB 0.351 38.852 38.487 0.024 0.000 1.066 454 N HN 0.114 nan 8.380 nan 0.000 0.474 455 Y N 2.441 122.757 120.300 0.027 0.000 2.220 455 Y HA -0.170 4.385 4.550 0.009 0.000 0.291 455 Y C 0.982 176.896 175.900 0.023 0.000 1.129 455 Y CA 1.833 59.952 58.100 0.032 0.000 1.161 455 Y CB 0.443 38.927 38.460 0.040 0.000 0.997 455 Y HN 0.666 nan 8.280 nan 0.000 0.522 456 D N -2.629 117.877 120.400 0.177 0.000 2.582 456 D HA 0.155 4.800 4.640 0.009 0.000 0.246 456 D C -0.506 175.822 176.300 0.048 0.000 1.334 456 D CA -0.155 53.911 54.000 0.110 0.000 0.805 456 D CB 0.105 40.990 40.800 0.141 0.000 1.087 456 D HN -0.026 nan 8.370 nan 0.000 0.499 457 Q N 0.195 120.011 119.800 0.026 0.000 2.416 457 Q HA 0.441 4.786 4.340 0.009 0.000 0.281 457 Q C -2.939 173.046 176.000 -0.026 0.000 1.067 457 Q CA -1.757 54.044 55.803 -0.003 0.000 0.809 457 Q CB 2.382 31.117 28.738 -0.006 0.000 1.418 457 Q HN -0.015 nan 8.270 nan 0.000 0.411 458 P HA 0.303 nan 4.420 nan 0.000 0.274 458 P C -0.740 176.497 177.300 -0.104 0.000 1.256 458 P CA -0.094 62.968 63.100 -0.062 0.000 0.795 458 P CB 0.672 32.331 31.700 -0.067 0.000 1.038 459 T N 0.472 114.936 114.554 -0.151 0.000 2.881 459 T HA 0.390 4.745 4.350 0.009 0.000 0.290 459 T C -0.641 173.783 174.700 -0.460 0.000 1.000 459 T CA -0.416 61.476 62.100 -0.347 0.000 0.978 459 T CB 0.755 69.331 68.868 -0.488 0.000 0.997 459 T HN 0.141 nan 8.240 nan 0.000 0.443 460 T N 3.729 118.019 114.554 -0.440 0.000 2.744 460 T HA 0.529 4.885 4.350 0.009 0.000 0.291 460 T C -0.683 173.761 174.700 -0.426 0.000 0.957 460 T CA -0.246 61.681 62.100 -0.288 0.000 1.002 460 T CB -0.085 68.696 68.868 -0.145 0.000 0.919 460 T HN 0.310 nan 8.240 nan 0.000 0.468 461 F N 3.056 123.026 119.950 0.033 0.000 2.427 461 F HA 0.403 4.935 4.527 0.009 0.000 0.346 461 F C 0.727 176.524 175.800 -0.005 0.000 1.120 461 F CA -1.147 56.835 58.000 -0.029 0.000 1.033 461 F CB 1.110 40.119 39.000 0.016 0.000 1.126 461 F HN 0.347 nan 8.300 nan 0.000 0.462 462 N N 4.188 122.896 118.700 0.015 0.000 2.457 462 N HA 0.266 5.011 4.740 0.009 0.000 0.250 462 N C -1.088 174.310 175.510 -0.187 0.000 0.982 462 N CA -0.254 52.780 53.050 -0.026 0.000 0.941 462 N CB 0.761 39.224 38.487 -0.039 0.000 1.120 462 N HN 0.362 nan 8.380 nan 0.000 0.505 463 F N 0.518 120.245 119.950 -0.371 0.000 2.394 463 F HA 0.269 4.801 4.527 0.009 0.000 0.340 463 F C 1.106 176.700 175.800 -0.344 0.000 1.105 463 F CA -0.291 57.404 58.000 -0.507 0.000 1.124 463 F CB 1.360 39.634 39.000 -1.210 0.000 1.145 463 F HN 0.167 nan 8.300 nan 0.000 0.505 464 S N 5.115 120.792 115.700 -0.038 0.000 2.707 464 S HA 0.690 5.165 4.470 0.009 0.000 0.303 464 S C -0.943 173.689 174.600 0.052 0.000 1.132 464 S CA -0.486 57.717 58.200 0.005 0.000 1.046 464 S CB 0.163 63.354 63.200 -0.016 0.000 1.004 464 S HN 0.487 nan 8.310 nan 0.000 0.483 465 I N 3.425 124.055 120.570 0.101 0.000 2.474 465 I HA 0.423 4.599 4.170 0.009 0.000 0.294 465 I C -1.094 175.095 176.117 0.120 0.000 1.005 465 I CA -0.825 60.556 61.300 0.135 0.000 1.113 465 I CB 2.144 40.277 38.000 0.221 0.000 1.289 465 I HN 0.477 nan 8.210 nan 0.000 0.436 466 D N 4.293 124.751 120.400 0.097 0.000 2.392 466 D HA 0.541 5.186 4.640 0.009 0.000 0.228 466 D C -0.553 175.797 176.300 0.084 0.000 1.074 466 D CA 0.022 54.063 54.000 0.069 0.000 0.838 466 D CB 1.617 42.443 40.800 0.043 0.000 1.067 466 D HN 0.385 nan 8.370 nan 0.000 0.511 467 S N 0.293 116.031 115.700 0.063 0.000 2.596 467 S HA 0.403 4.878 4.470 0.009 0.000 0.270 467 S C 0.545 175.123 174.600 -0.037 0.000 1.155 467 S CA -0.591 57.635 58.200 0.043 0.000 0.827 467 S CB 1.210 64.481 63.200 0.117 0.000 1.130 467 S HN 0.273 nan 8.310 nan 0.000 0.467 468 S N 1.297 116.968 115.700 -0.048 0.000 2.562 468 S HA 0.293 4.769 4.470 0.009 0.000 0.221 468 S C 0.248 174.770 174.600 -0.129 0.000 0.975 468 S CA 0.025 58.185 58.200 -0.066 0.000 0.918 468 S CB -0.241 62.936 63.200 -0.038 0.000 0.772 468 S HN 0.497 nan 8.310 nan 0.000 0.531 469 K N 2.119 122.374 120.400 -0.243 0.000 2.267 469 K HA 0.417 4.742 4.320 0.009 0.000 0.246 469 K C -1.126 175.134 176.600 -0.568 0.000 0.954 469 K CA -0.557 55.494 56.287 -0.394 0.000 0.824 469 K CB 0.803 33.007 32.500 -0.494 0.000 1.167 469 K HN 0.063 nan 8.250 nan 0.000 0.431 470 N N 2.515 120.965 118.700 -0.415 0.000 2.589 470 N HA 0.159 4.904 4.740 0.009 0.000 0.232 470 N C -0.875 174.465 175.510 -0.282 0.000 1.015 470 N CA -0.299 52.571 53.050 -0.299 0.000 0.931 470 N CB 0.275 38.679 38.487 -0.138 0.000 1.150 470 N HN 0.312 nan 8.380 nan 0.000 0.512 471 Y N 0.622 120.915 120.300 -0.012 0.000 2.511 471 Y HA -0.007 4.548 4.550 0.009 0.000 0.332 471 Y C 2.146 178.013 175.900 -0.055 0.000 1.177 471 Y CA -0.067 58.009 58.100 -0.040 0.000 1.422 471 Y CB 0.503 38.938 38.460 -0.043 0.000 1.271 471 Y HN 0.416 nan 8.280 nan 0.000 0.550 472 T N -0.179 114.419 114.554 0.073 0.000 2.959 472 T HA 0.347 4.703 4.350 0.009 0.000 0.254 472 T C 0.132 174.795 174.700 -0.061 0.000 1.003 472 T CA -0.018 62.081 62.100 -0.003 0.000 0.950 472 T CB 0.191 69.051 68.868 -0.014 0.000 1.090 472 T HN 0.522 nan 8.240 nan 0.000 0.503 473 I N 0.246 120.766 120.570 -0.083 0.000 2.827 473 I HA 0.642 4.817 4.170 0.009 0.000 0.298 473 I C -1.642 174.329 176.117 -0.243 0.000 1.235 473 I CA -1.157 60.044 61.300 -0.166 0.000 1.021 473 I CB 2.142 40.069 38.000 -0.122 0.000 1.259 473 I HN 0.206 nan 8.210 nan 0.000 0.427 474 G N 5.859 114.445 108.800 -0.358 0.000 2.866 474 G HA2 0.332 4.297 3.960 0.009 0.000 0.291 474 G HA3 0.332 4.297 3.960 0.009 0.000 0.291 474 G C -1.110 173.559 174.900 -0.385 0.000 1.476 474 G CA -0.515 44.326 45.100 -0.430 0.000 1.048 474 G HN 0.568 nan 8.290 nan 0.000 0.542 475 N N 0.470 119.004 118.700 -0.277 0.000 2.525 475 N HA 0.434 5.179 4.740 0.009 0.000 0.271 475 N C -0.386 174.884 175.510 -0.400 0.000 1.194 475 N CA 0.007 52.839 53.050 -0.362 0.000 0.964 475 N CB 2.385 40.706 38.487 -0.277 0.000 1.126 475 N HN 0.170 nan 8.380 nan 0.000 0.452 476 V N 1.835 121.380 119.914 -0.615 0.000 2.709 476 V HA 0.485 4.610 4.120 0.009 0.000 0.308 476 V C -0.695 175.101 176.094 -0.496 0.000 1.062 476 V CA -0.888 61.185 62.300 -0.378 0.000 0.901 476 V CB 2.419 34.081 31.823 -0.268 0.000 1.003 476 V HN 0.549 nan 8.190 nan 0.000 0.425 477 W N 2.258 123.513 121.300 -0.075 0.000 2.819 477 W HA 0.846 5.512 4.660 0.009 0.000 0.337 477 W C -0.155 176.374 176.519 0.017 0.000 1.077 477 W CA -0.554 56.791 57.345 0.000 0.000 1.226 477 W CB 2.557 32.040 29.460 0.038 0.000 1.419 477 W HN 0.764 nan 8.180 nan 0.000 0.502 478 A N 2.555 125.517 122.820 0.236 0.000 2.586 478 A HA 0.851 5.176 4.320 0.009 0.000 0.290 478 A C -1.969 175.740 177.584 0.209 0.000 1.086 478 A CA -0.680 51.433 52.037 0.126 0.000 0.665 478 A CB 1.571 20.591 19.000 0.033 0.000 1.279 478 A HN 0.607 nan 8.150 nan 0.000 0.423 479 F N -0.202 119.820 119.950 0.120 0.000 2.603 479 F HA 0.937 5.470 4.527 0.009 0.000 0.317 479 F C -0.547 175.332 175.800 0.131 0.000 1.066 479 F CA -0.721 57.356 58.000 0.128 0.000 0.941 479 F CB 1.638 40.722 39.000 0.141 0.000 1.291 479 F HN 0.791 nan 8.300 nan 0.000 0.472 480 D N -0.518 120.147 120.400 0.442 0.000 2.946 480 D HA 0.306 4.951 4.640 0.009 0.000 0.337 480 D C 0.230 176.692 176.300 0.271 0.000 1.332 480 D CA -0.885 53.263 54.000 0.245 0.000 0.935 480 D CB 0.826 41.678 40.800 0.088 0.000 1.440 480 D HN 0.469 nan 8.370 nan 0.000 0.540 481 R N -0.468 120.077 120.500 0.074 0.000 2.193 481 R HA 0.106 4.451 4.340 0.009 0.000 0.229 481 R C 1.953 178.328 176.300 0.125 0.000 1.110 481 R CA 1.351 57.470 56.100 0.031 0.000 0.988 481 R CB -0.472 29.786 30.300 -0.070 0.000 0.871 481 R HN 0.579 nan 8.270 nan 0.000 0.458 482 G N -0.529 108.343 108.800 0.120 0.000 2.422 482 G HA2 -0.143 3.822 3.960 0.009 0.000 0.218 482 G HA3 -0.143 3.822 3.960 0.009 0.000 0.218 482 G C 0.332 175.304 174.900 0.120 0.000 1.140 482 G CA 0.576 45.736 45.100 0.101 0.000 0.775 482 G HN 0.288 nan 8.290 nan 0.000 0.545 483 S N -2.087 113.713 115.700 0.167 0.000 2.558 483 S HA 0.350 4.825 4.470 0.009 0.000 0.277 483 S C 0.704 175.319 174.600 0.025 0.000 1.143 483 S CA 0.384 58.635 58.200 0.084 0.000 0.865 483 S CB 0.977 64.203 63.200 0.044 0.000 1.102 483 S HN 0.421 nan 8.310 nan 0.000 0.454 484 S N 2.399 117.892 115.700 -0.346 0.000 2.562 484 S HA 0.151 4.627 4.470 0.009 0.000 0.221 484 S C 0.434 174.845 174.600 -0.315 0.000 0.975 484 S CA -0.109 57.660 58.200 -0.718 0.000 0.918 484 S CB -0.499 61.930 63.200 -1.285 0.000 0.772 484 S HN 0.633 nan 8.310 nan 0.000 0.531 485 N N 2.260 120.881 118.700 -0.132 0.000 2.497 485 N HA 0.284 5.029 4.740 0.009 0.000 0.268 485 N C -0.510 175.047 175.510 0.079 0.000 1.171 485 N CA 0.034 53.062 53.050 -0.038 0.000 0.948 485 N CB 0.627 39.108 38.487 -0.010 0.000 1.069 485 N HN 0.370 nan 8.380 nan 0.000 0.460 486 I N 1.742 122.385 120.570 0.122 0.000 2.396 486 I HA 0.041 4.216 4.170 0.009 0.000 0.289 486 I C 0.816 177.078 176.117 0.242 0.000 1.056 486 I CA -0.091 61.358 61.300 0.250 0.000 1.365 486 I CB 0.334 38.502 38.000 0.280 0.000 1.407 486 I HN 0.428 nan 8.210 nan 0.000 0.509 487 T N 2.407 117.101 114.554 0.233 0.000 2.887 487 T HA 0.345 4.700 4.350 0.009 0.000 0.288 487 T C -0.557 174.205 174.700 0.103 0.000 1.021 487 T CA -0.924 61.279 62.100 0.171 0.000 1.000 487 T CB 1.875 70.799 68.868 0.093 0.000 1.034 487 T HN 0.573 nan 8.240 nan 0.000 0.467 488 Q N 1.630 121.414 119.800 -0.026 0.000 2.332 488 Q HA 0.301 4.646 4.340 0.009 0.000 0.263 488 Q C -0.277 175.548 176.000 -0.292 0.000 0.979 488 Q CA -0.551 54.975 55.803 -0.460 0.000 0.885 488 Q CB 0.521 28.928 28.738 -0.550 0.000 1.218 488 Q HN 0.486 nan 8.270 nan 0.000 0.405 489 R N 1.717 122.011 120.500 -0.344 0.000 2.893 489 R HA 0.420 4.766 4.340 0.009 0.000 0.245 489 R C -0.490 175.682 176.300 -0.213 0.000 1.192 489 R CA -0.807 55.182 56.100 -0.185 0.000 1.077 489 R CB 0.319 30.571 30.300 -0.081 0.000 1.253 489 R HN 0.617 nan 8.270 nan 0.000 0.505 490 T N 4.393 118.876 114.554 -0.118 0.000 2.902 490 T HA 0.114 4.469 4.350 0.009 0.000 0.301 490 T C -1.870 172.737 174.700 -0.155 0.000 1.012 490 T CA -0.501 61.531 62.100 -0.113 0.000 1.151 490 T CB 0.144 68.983 68.868 -0.049 0.000 0.946 490 T HN 0.324 nan 8.240 nan 0.000 0.542 491 P HA 0.247 nan 4.420 nan 0.000 0.272 491 P C -0.397 176.759 177.300 -0.239 0.000 1.223 491 P CA -0.419 62.528 63.100 -0.255 0.000 0.784 491 P CB 0.657 32.217 31.700 -0.232 0.000 0.923 492 I N 2.386 122.739 120.570 -0.361 0.000 2.396 492 I HA 0.008 4.183 4.170 0.009 0.000 0.289 492 I C 1.593 177.515 176.117 -0.325 0.000 1.056 492 I CA -0.044 61.014 61.300 -0.403 0.000 1.365 492 I CB 1.077 38.616 38.000 -0.767 0.000 1.407 492 I HN 0.212 nan 8.210 nan 0.000 0.509 493 V N 1.681 121.472 119.914 -0.205 0.000 3.562 493 V HA 0.286 4.411 4.120 0.009 0.000 0.270 493 V C 0.678 176.714 176.094 -0.096 0.000 1.418 493 V CA -0.028 62.184 62.300 -0.146 0.000 1.033 493 V CB 0.257 32.022 31.823 -0.097 0.000 0.820 493 V HN 0.753 nan 8.190 nan 0.000 0.441 494 N N 2.112 120.772 118.700 -0.067 0.000 2.918 494 N HA 0.433 5.178 4.740 0.009 0.000 0.247 494 N C -0.846 174.687 175.510 0.038 0.000 1.117 494 N CA -0.140 52.907 53.050 -0.004 0.000 1.005 494 N CB 0.279 38.784 38.487 0.029 0.000 1.297 494 N HN 0.563 nan 8.380 nan 0.000 0.513 495 I N 2.580 123.163 120.570 0.021 0.000 2.330 495 I HA 0.238 4.413 4.170 0.009 0.000 0.289 495 I C -0.007 176.168 176.117 0.096 0.000 1.001 495 I CA -0.638 60.722 61.300 0.100 0.000 1.193 495 I CB 1.099 39.132 38.000 0.056 0.000 1.345 495 I HN -0.058 nan 8.210 nan 0.000 0.461 496 K N 4.956 125.429 120.400 0.121 0.000 2.367 496 K HA 0.256 4.581 4.320 0.009 0.000 0.263 496 K C -0.394 176.256 176.600 0.084 0.000 1.000 496 K CA -0.684 55.652 56.287 0.082 0.000 0.891 496 K CB 1.017 33.559 32.500 0.070 0.000 1.117 496 K HN 0.549 nan 8.250 nan 0.000 0.443 497 D N 3.219 123.656 120.400 0.061 0.000 2.689 497 D HA -0.221 4.424 4.640 0.009 0.000 0.237 497 D C -0.649 175.700 176.300 0.083 0.000 1.148 497 D CA 0.749 54.780 54.000 0.052 0.000 0.656 497 D CB -1.086 39.737 40.800 0.039 0.000 1.050 497 D HN 0.805 nan 8.370 nan 0.000 0.426 498 N N -0.788 117.986 118.700 0.124 0.000 2.747 498 N HA -0.195 4.550 4.740 0.009 0.000 0.249 498 N C -0.485 175.156 175.510 0.219 0.000 1.107 498 N CA 1.631 54.804 53.050 0.205 0.000 0.707 498 N CB -1.660 36.934 38.487 0.179 0.000 1.054 498 N HN 0.789 nan 8.380 nan 0.000 0.555 499 T N -2.171 112.508 114.554 0.208 0.000 2.893 499 T HA 0.830 5.185 4.350 0.009 0.000 0.291 499 T C -0.364 174.504 174.700 0.279 0.000 1.028 499 T CA -0.823 61.368 62.100 0.151 0.000 0.995 499 T CB 2.387 71.307 68.868 0.086 0.000 1.051 499 T HN 0.312 nan 8.240 nan 0.000 0.470 500 F N -1.820 118.211 119.950 0.135 0.000 2.770 500 F HA 0.732 5.264 4.527 0.009 0.000 0.313 500 F C -1.376 174.550 175.800 0.210 0.000 1.154 500 F CA -1.066 57.004 58.000 0.117 0.000 0.923 500 F CB 1.005 40.026 39.000 0.034 0.000 1.301 500 F HN 0.613 nan 8.300 nan 0.000 0.449 501 T N 1.815 116.620 114.554 0.418 0.000 2.824 501 T HA 0.505 4.860 4.350 0.009 0.000 0.282 501 T C -2.232 172.788 174.700 0.534 0.000 0.993 501 T CA -0.458 61.856 62.100 0.356 0.000 0.967 501 T CB 1.103 70.093 68.868 0.204 0.000 0.960 501 T HN 0.663 nan 8.240 nan 0.000 0.441 502 Y N 2.007 122.546 120.300 0.397 0.000 2.331 502 Y HA 0.439 4.994 4.550 0.009 0.000 0.326 502 Y C -0.495 175.602 175.900 0.328 0.000 1.020 502 Y CA -0.796 57.518 58.100 0.357 0.000 1.136 502 Y CB 1.466 40.190 38.460 0.441 0.000 1.157 502 Y HN 0.560 nan 8.280 nan 0.000 0.444 503 T N 6.081 120.555 114.554 -0.134 0.000 2.767 503 T HA 0.535 4.890 4.350 0.009 0.000 0.288 503 T C -0.752 173.741 174.700 -0.346 0.000 0.963 503 T CA -0.421 61.586 62.100 -0.157 0.000 1.019 503 T CB 0.703 69.504 68.868 -0.112 0.000 0.923 503 T HN 0.366 nan 8.240 nan 0.000 0.468 504 V N 6.965 126.803 119.914 -0.127 0.000 2.483 504 V HA 0.371 4.496 4.120 0.009 0.000 0.295 504 V C -2.137 173.928 176.094 -0.048 0.000 1.035 504 V CA -2.342 59.900 62.300 -0.097 0.000 0.896 504 V CB 1.518 33.424 31.823 0.137 0.000 0.986 504 V HN 0.667 nan 8.190 nan 0.000 0.447 505 P HA 0.181 nan 4.420 nan 0.000 0.271 505 P C -0.293 176.987 177.300 -0.033 0.000 1.233 505 P CA -0.039 63.032 63.100 -0.048 0.000 0.789 505 P CB 0.436 32.109 31.700 -0.045 0.000 0.951 506 A N 1.960 124.757 122.820 -0.040 0.000 2.507 506 A HA 0.139 4.465 4.320 0.009 0.000 0.235 506 A C 0.341 177.873 177.584 -0.086 0.000 1.070 506 A CA -0.137 51.870 52.037 -0.050 0.000 0.768 506 A CB -1.073 17.897 19.000 -0.051 0.000 1.011 506 A HN 0.708 nan 8.150 nan 0.000 0.502 507 L N 0.507 121.663 121.223 -0.112 0.000 3.965 507 L HA -0.201 4.144 4.340 0.009 0.000 0.499 507 L C 0.007 176.809 176.870 -0.114 0.000 1.194 507 L CA 0.561 55.311 54.840 -0.151 0.000 0.707 507 L CB -2.238 39.646 42.059 -0.291 0.000 1.414 507 L HN 0.794 nan 8.230 nan 0.000 0.802 508 T N 0.125 114.621 114.554 -0.096 0.000 2.893 508 T HA 0.759 5.114 4.350 0.009 0.000 0.293 508 T C -0.042 174.525 174.700 -0.222 0.000 1.027 508 T CA -0.051 61.968 62.100 -0.134 0.000 0.988 508 T CB 2.157 70.981 68.868 -0.073 0.000 1.043 508 T HN 0.428 nan 8.240 nan 0.000 0.461 509 A N 1.672 124.207 122.820 -0.474 0.000 2.304 509 A HA 0.703 5.028 4.320 0.009 0.000 0.314 509 A C -0.302 177.031 177.584 -0.419 0.000 1.187 509 A CA -0.596 51.096 52.037 -0.574 0.000 0.810 509 A CB 0.228 18.522 19.000 -1.176 0.000 1.183 509 A HN 0.965 nan 8.150 nan 0.000 0.487 510 C N 0.796 119.978 119.300 -0.198 0.000 2.614 510 C HA 0.730 5.195 4.460 0.009 0.000 0.320 510 C C -0.018 174.949 174.990 -0.038 0.000 1.200 510 C CA -0.515 58.467 59.018 -0.059 0.000 1.700 510 C CB 1.090 28.855 27.740 0.041 0.000 2.275 510 C HN 0.993 nan 8.230 nan 0.000 0.492 511 H N 0.803 119.825 119.070 -0.080 0.000 2.800 511 H HA 0.652 5.213 4.556 0.009 0.000 0.322 511 H C -1.116 174.152 175.328 -0.101 0.000 0.979 511 H CA -0.491 55.473 56.048 -0.140 0.000 1.277 511 H CB 0.473 30.086 29.762 -0.248 0.000 1.484 511 H HN 0.622 nan 8.280 nan 0.000 0.512 512 I N 5.831 126.465 120.570 0.107 0.000 2.392 512 I HA 0.240 4.415 4.170 0.009 0.000 0.295 512 I C -0.544 175.536 176.117 -0.063 0.000 0.985 512 I CA -1.031 60.231 61.300 -0.064 0.000 1.221 512 I CB 1.853 39.699 38.000 -0.257 0.000 1.366 512 I HN 0.324 nan 8.210 nan 0.000 0.467 513 V N 7.393 127.219 119.914 -0.146 0.000 2.349 513 V HA 0.372 4.497 4.120 0.009 0.000 0.284 513 V C -0.039 175.873 176.094 -0.303 0.000 1.014 513 V CA -0.495 61.629 62.300 -0.293 0.000 0.826 513 V CB 1.302 32.990 31.823 -0.225 0.000 1.009 513 V HN 0.488 nan 8.190 nan 0.000 0.431 514 L N 4.875 125.852 121.223 -0.410 0.000 2.312 514 L HA 0.640 4.985 4.340 0.009 0.000 0.281 514 L C 0.282 177.003 176.870 -0.248 0.000 1.070 514 L CA 0.007 54.590 54.840 -0.429 0.000 0.805 514 L CB 1.266 42.868 42.059 -0.762 0.000 1.174 514 L HN 0.649 nan 8.230 nan 0.000 0.434 515 E N 0.000 120.191 120.200 -0.016 0.000 2.725 515 E HA 0.000 4.355 4.350 0.009 0.000 0.291 515 E CA 0.000 56.478 56.400 0.131 0.000 0.976 515 E CB 0.000 29.716 29.700 0.027 0.000 0.812 515 E HN 0.000 nan 8.360 nan 0.000 0.440