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 3akh_1_A DATA FIRST_RESID 9 DATA SEQUENCE TFTNPLAEKR ADPHIFKHTD GYYYFTATVP EYDRIVLRRA TTLQGLATAP DATA SEQUENCE ETTIWTKHAS GVMGAHIWAP EIHFIDGKWY VYFAAGSTSD VWAIRMYVLE DATA SEQUENCE SGAANPLTGS WTEKGQIATP VSSFSLDATT FVVNGVRHLA WAQRNPAEDN DATA SEQUENCE NTSLFIAKMA NPWTISGTPT EISQPTLSWE TVGYKVNEGP AVIQHGGKVF DATA SEQUENCE LTYSASATDA NYCLGMLSAS ASADLLNAAS WTKSSQPVFK TSEATGQYGP DATA SEQUENCE GHNSFTVSED GKSDILVYHD RNYKDISGDP LNDPNRRTRL QKVYWNADGT DATA SEQUENCE PNFGIPVADG VTPVRFSSYN YPDRYIRHWD FRARIEANVT NLADSQFRVV DATA SEQUENCE TGLAGSGTIS LESANYPGYY LRHKNYEVWV EKNDGSSAFK NDASFSRRAG DATA SEQUENCE LADSADGIAF ESYNYPGRYL RHYENLLRIQ PVSTALDRQD ATFYAEK 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.350 174.700 -0.584 0.000 1.109 9 T CA 0.000 61.846 62.100 -0.423 0.000 1.349 9 T CB 0.000 68.781 68.868 -0.144 0.000 0.612 10 F N 0.389 120.339 119.950 -0.001 0.000 2.556 10 F HA 0.753 5.304 4.527 0.040 0.000 0.327 10 F C 0.695 176.490 175.800 -0.009 0.000 1.059 10 F CA -0.939 57.046 58.000 -0.024 0.000 0.953 10 F CB 2.135 41.106 39.000 -0.048 0.000 1.227 10 F HN 0.605 nan 8.300 nan 0.000 0.478 11 T N 2.178 116.840 114.554 0.180 0.000 2.772 11 T HA 0.335 4.704 4.350 0.032 0.000 0.288 11 T C -0.558 174.184 174.700 0.069 0.000 0.994 11 T CA -0.783 61.378 62.100 0.101 0.000 0.951 11 T CB 0.235 69.144 68.868 0.068 0.000 0.933 11 T HN 0.315 nan 8.240 nan 0.000 0.447 12 N N 4.491 123.226 118.700 0.059 0.000 2.443 12 N HA 0.450 5.209 4.740 0.032 0.000 0.295 12 N C -2.605 172.915 175.510 0.017 0.000 1.076 12 N CA -1.665 51.394 53.050 0.014 0.000 0.919 12 N CB 1.822 40.317 38.487 0.013 0.000 1.176 12 N HN 0.300 nan 8.380 nan 0.000 0.487 13 P HA 0.143 nan 4.420 nan 0.000 0.279 13 P C 0.876 178.146 177.300 -0.050 0.000 1.252 13 P CA -0.566 62.509 63.100 -0.041 0.000 0.811 13 P CB 1.254 32.940 31.700 -0.023 0.000 1.035 14 L N 1.187 122.345 121.223 -0.109 0.000 2.072 14 L HA 0.246 4.605 4.340 0.032 0.000 0.205 14 L C 0.578 177.414 176.870 -0.056 0.000 1.079 14 L CA 1.643 56.405 54.840 -0.130 0.000 0.752 14 L CB -0.686 41.202 42.059 -0.285 0.000 0.906 14 L HN 0.544 nan 8.230 nan 0.000 0.436 15 A N -0.575 122.237 122.820 -0.014 0.000 2.480 15 A HA 0.503 4.842 4.320 0.032 0.000 0.289 15 A C -0.853 176.772 177.584 0.068 0.000 1.044 15 A CA -0.815 51.268 52.037 0.077 0.000 0.761 15 A CB 0.672 19.812 19.000 0.234 0.000 1.289 15 A HN 0.070 nan 8.150 nan 0.000 0.401 16 E N 1.513 121.745 120.200 0.054 0.000 2.373 16 E HA 0.235 4.604 4.350 0.032 0.000 0.263 16 E C -0.301 176.323 176.600 0.040 0.000 1.073 16 E CA -0.124 56.301 56.400 0.042 0.000 0.894 16 E CB 0.493 30.215 29.700 0.036 0.000 1.008 16 E HN 0.625 nan 8.360 nan 0.000 0.420 17 K N 0.889 121.302 120.400 0.023 0.000 3.035 17 K HA -0.195 4.144 4.320 0.032 0.000 0.262 17 K C -0.345 176.258 176.600 0.005 0.000 1.024 17 K CA 0.677 56.964 56.287 0.001 0.000 0.748 17 K CB -0.589 31.907 32.500 -0.007 0.000 1.247 17 K HN 0.271 nan 8.250 nan 0.000 0.482 18 R N -0.230 120.290 120.500 0.034 0.000 2.502 18 R HA 0.614 4.973 4.340 0.032 0.000 0.300 18 R C -0.453 175.891 176.300 0.074 0.000 0.984 18 R CA -0.337 55.800 56.100 0.062 0.000 0.882 18 R CB 1.925 32.313 30.300 0.148 0.000 1.180 18 R HN 0.225 nan 8.270 nan 0.000 0.444 19 A N 1.288 124.130 122.820 0.037 0.000 2.346 19 A HA 0.601 4.940 4.320 0.032 0.000 0.313 19 A C -0.684 177.001 177.584 0.168 0.000 1.140 19 A CA -0.498 51.557 52.037 0.030 0.000 0.826 19 A CB 0.591 19.455 19.000 -0.227 0.000 1.332 19 A HN 0.774 nan 8.150 nan 0.000 0.457 20 D N -0.482 120.153 120.400 0.391 0.000 2.697 20 D HA -0.105 4.554 4.640 0.032 0.000 0.238 20 D C -2.342 174.079 176.300 0.201 0.000 1.152 20 D CA 1.009 55.025 54.000 0.026 0.000 0.666 20 D CB -1.751 38.754 40.800 -0.492 0.000 1.037 20 D HN 0.394 nan 8.370 nan 0.000 0.423 21 P HA 0.029 nan 4.420 nan 0.000 0.271 21 P C -0.240 177.313 177.300 0.420 0.000 1.216 21 P CA 0.506 63.857 63.100 0.418 0.000 0.771 21 P CB 0.876 32.787 31.700 0.351 0.000 0.864 22 H N 3.774 123.070 119.070 0.377 0.000 2.609 22 H HA 0.480 5.056 4.556 0.033 0.000 0.344 22 H C -1.079 174.509 175.328 0.434 0.000 1.040 22 H CA -0.775 55.472 56.048 0.333 0.000 1.216 22 H CB 1.015 30.950 29.762 0.288 0.000 1.529 22 H HN 0.314 nan 8.280 nan 0.000 0.519 23 I N 5.877 126.367 120.570 -0.132 0.000 2.436 23 I HA 0.181 4.370 4.170 0.032 0.000 0.289 23 I C -1.041 175.094 176.117 0.030 0.000 1.010 23 I CA -0.836 60.514 61.300 0.084 0.000 1.098 23 I CB 1.807 39.846 38.000 0.066 0.000 1.266 23 I HN 0.376 nan 8.210 nan 0.000 0.434 24 F N 6.972 127.016 119.950 0.157 0.000 2.477 24 F HA 0.424 4.971 4.527 0.033 0.000 0.335 24 F C -0.172 175.847 175.800 0.364 0.000 1.130 24 F CA -0.706 57.438 58.000 0.240 0.000 0.948 24 F CB 1.234 40.438 39.000 0.341 0.000 1.154 24 F HN 0.300 nan 8.300 nan 0.000 0.439 25 K N 5.444 125.622 120.400 -0.370 0.000 2.262 25 K HA 0.199 4.538 4.320 0.032 0.000 0.282 25 K C -1.028 175.296 176.600 -0.460 0.000 1.066 25 K CA -0.399 55.631 56.287 -0.428 0.000 0.901 25 K CB 0.294 32.484 32.500 -0.516 0.000 1.089 25 K HN 0.772 nan 8.250 nan 0.000 0.476 26 H N 1.483 120.506 119.070 -0.079 0.000 2.517 26 H HA 0.148 4.723 4.556 0.032 0.000 0.346 26 H C 0.742 176.074 175.328 0.006 0.000 1.222 26 H CA -0.196 55.930 56.048 0.129 0.000 1.314 26 H CB 1.579 31.713 29.762 0.620 0.000 1.609 26 H HN 0.685 nan 8.280 nan 0.000 0.571 27 T N -1.530 112.696 114.554 -0.546 0.000 3.160 27 T HA -0.096 4.273 4.350 0.032 0.000 0.257 27 T C 0.726 175.213 174.700 -0.356 0.000 1.147 27 T CA 0.627 62.473 62.100 -0.422 0.000 1.064 27 T CB -0.223 68.420 68.868 -0.375 0.000 0.949 27 T HN 0.648 nan 8.240 nan 0.000 0.526 28 D N 0.906 121.097 120.400 -0.348 0.000 2.328 28 D HA 0.213 4.872 4.640 0.032 0.000 0.226 28 D C 1.554 177.915 176.300 0.102 0.000 1.066 28 D CA 0.293 54.288 54.000 -0.008 0.000 0.861 28 D CB -0.750 40.187 40.800 0.228 0.000 0.912 28 D HN 0.507 nan 8.370 nan 0.000 0.521 29 G N -0.664 108.121 108.800 -0.024 0.000 2.143 29 G HA2 -0.274 3.705 3.960 0.032 0.000 0.249 29 G HA3 -0.274 3.705 3.960 0.032 0.000 0.249 29 G C -0.395 174.322 174.900 -0.305 0.000 0.981 29 G CA 0.187 45.189 45.100 -0.163 0.000 0.665 29 G HN 0.399 nan 8.290 nan 0.000 0.528 30 Y N -1.044 119.252 120.300 -0.008 0.000 2.524 30 Y HA 0.693 5.263 4.550 0.033 0.000 0.344 30 Y C 0.179 175.991 175.900 -0.147 0.000 1.012 30 Y CA -1.291 56.759 58.100 -0.082 0.000 1.068 30 Y CB 1.315 39.639 38.460 -0.227 0.000 1.249 30 Y HN 0.116 nan 8.280 nan 0.000 0.468 31 Y N 1.177 121.515 120.300 0.064 0.000 2.323 31 Y HA 0.409 4.978 4.550 0.032 0.000 0.331 31 Y C -1.011 174.862 175.900 -0.044 0.000 1.092 31 Y CA -0.782 57.377 58.100 0.099 0.000 1.150 31 Y CB 0.780 39.283 38.460 0.072 0.000 1.200 31 Y HN 0.419 nan 8.280 nan 0.000 0.472 32 Y N 3.222 123.816 120.300 0.491 0.000 2.352 32 Y HA 0.415 4.985 4.550 0.033 0.000 0.339 32 Y C -0.894 175.263 175.900 0.428 0.000 0.992 32 Y CA -1.103 57.234 58.100 0.394 0.000 1.100 32 Y CB 1.345 40.009 38.460 0.340 0.000 1.192 32 Y HN 0.481 nan 8.280 nan 0.000 0.458 33 F N 3.154 123.271 119.950 0.278 0.000 2.499 33 F HA 0.625 5.172 4.527 0.034 0.000 0.333 33 F C -0.639 175.262 175.800 0.167 0.000 1.138 33 F CA -0.729 57.385 58.000 0.191 0.000 0.945 33 F CB 1.394 40.458 39.000 0.107 0.000 1.181 33 F HN 0.414 nan 8.300 nan 0.000 0.435 34 T N 4.244 118.767 114.554 -0.053 0.000 2.930 34 T HA 0.960 5.329 4.350 0.032 0.000 0.290 34 T C -1.238 173.287 174.700 -0.291 0.000 1.052 34 T CA -0.039 61.905 62.100 -0.260 0.000 1.017 34 T CB 1.396 70.246 68.868 -0.030 0.000 1.137 34 T HN 1.193 nan 8.240 nan 0.000 0.511 35 A N 1.146 123.817 122.820 -0.249 0.000 2.564 35 A HA 0.656 4.995 4.320 0.032 0.000 0.291 35 A C -0.585 176.982 177.584 -0.029 0.000 1.102 35 A CA -0.783 51.199 52.037 -0.090 0.000 0.660 35 A CB 0.801 19.724 19.000 -0.127 0.000 1.283 35 A HN 0.707 nan 8.150 nan 0.000 0.430 36 T N 1.703 116.276 114.554 0.031 0.000 2.779 36 T HA 0.475 4.844 4.350 0.032 0.000 0.296 36 T C 0.483 175.225 174.700 0.070 0.000 0.938 36 T CA 0.297 62.453 62.100 0.093 0.000 1.119 36 T CB 0.124 69.045 68.868 0.088 0.000 0.891 36 T HN 1.519 nan 8.240 nan 0.000 0.526 37 V N 3.066 123.027 119.914 0.079 0.000 2.743 37 V HA 0.406 4.545 4.120 0.032 0.000 0.301 37 V C -1.951 174.100 176.094 -0.072 0.000 1.057 37 V CA -2.137 60.164 62.300 0.002 0.000 1.006 37 V CB 1.040 32.849 31.823 -0.022 0.000 1.024 37 V HN 0.457 nan 8.190 nan 0.000 0.473 38 P HA -0.042 nan 4.420 nan 0.000 0.222 38 P C 1.052 177.973 177.300 -0.632 0.000 1.147 38 P CA 1.126 63.988 63.100 -0.396 0.000 0.790 38 P CB 0.217 31.784 31.700 -0.222 0.000 0.780 39 E N -2.422 117.584 120.200 -0.322 0.000 2.358 39 E HA -0.072 4.297 4.350 0.032 0.000 0.195 39 E C -0.133 176.421 176.600 -0.076 0.000 1.010 39 E CA 0.199 56.473 56.400 -0.210 0.000 0.856 39 E CB -0.818 28.828 29.700 -0.089 0.000 0.795 39 E HN 0.206 nan 8.360 nan 0.000 0.504 40 Y N 0.361 120.735 120.300 0.123 0.000 3.491 40 Y HA -0.236 4.333 4.550 0.032 0.000 0.215 40 Y C 0.463 176.419 175.900 0.095 0.000 1.219 40 Y CA 0.663 58.880 58.100 0.194 0.000 1.485 40 Y CB -2.564 36.103 38.460 0.344 0.000 1.450 40 Y HN 0.289 nan 8.280 nan 0.000 0.603 41 D N -0.657 119.835 120.400 0.153 0.000 2.500 41 D HA 0.199 4.858 4.640 0.032 0.000 0.217 41 D C 0.658 176.966 176.300 0.014 0.000 1.159 41 D CA 0.332 54.365 54.000 0.055 0.000 0.828 41 D CB 0.497 41.293 40.800 -0.006 0.000 1.039 41 D HN 0.603 nan 8.370 nan 0.000 0.512 42 R N -0.700 119.833 120.500 0.056 0.000 2.712 42 R HA 0.546 4.905 4.340 0.032 0.000 0.272 42 R C -1.683 174.631 176.300 0.024 0.000 1.032 42 R CA -0.905 55.211 56.100 0.026 0.000 0.874 42 R CB 0.359 30.628 30.300 -0.051 0.000 1.256 42 R HN -0.119 nan 8.270 nan 0.000 0.468 43 I N 2.577 123.139 120.570 -0.012 0.000 2.355 43 I HA 0.320 4.509 4.170 0.032 0.000 0.288 43 I C 0.312 176.344 176.117 -0.141 0.000 0.999 43 I CA -1.145 60.075 61.300 -0.134 0.000 1.163 43 I CB 1.834 39.642 38.000 -0.321 0.000 1.316 43 I HN 0.490 nan 8.210 nan 0.000 0.454 44 V N 5.041 124.875 119.914 -0.134 0.000 2.834 44 V HA 0.749 4.888 4.120 0.032 0.000 0.313 44 V C -0.805 175.197 176.094 -0.153 0.000 1.060 44 V CA -0.705 61.516 62.300 -0.132 0.000 0.989 44 V CB 2.082 33.831 31.823 -0.123 0.000 1.041 44 V HN 0.592 nan 8.190 nan 0.000 0.459 45 L N 3.161 124.319 121.223 -0.109 0.000 2.472 45 L HA 0.844 5.203 4.340 0.032 0.000 0.260 45 L C -0.515 176.354 176.870 -0.002 0.000 0.963 45 L CA -0.427 54.378 54.840 -0.057 0.000 0.829 45 L CB 2.044 44.087 42.059 -0.026 0.000 1.348 45 L HN 1.140 nan 8.230 nan 0.000 0.408 46 R N 2.897 123.431 120.500 0.058 0.000 2.799 46 R HA 0.946 5.305 4.340 0.032 0.000 0.270 46 R C -1.499 174.884 176.300 0.137 0.000 1.010 46 R CA -1.049 55.111 56.100 0.099 0.000 0.916 46 R CB 2.105 32.476 30.300 0.119 0.000 1.228 46 R HN 0.719 nan 8.270 nan 0.000 0.469 47 R N 0.932 121.466 120.500 0.057 0.000 2.774 47 R HA 0.881 5.240 4.340 0.032 0.000 0.272 47 R C -1.897 174.464 176.300 0.100 0.000 1.000 47 R CA -0.889 55.180 56.100 -0.053 0.000 0.906 47 R CB 2.429 32.461 30.300 -0.447 0.000 1.227 47 R HN 0.824 nan 8.270 nan 0.000 0.468 48 A N 0.296 123.258 122.820 0.237 0.000 2.605 48 A HA 0.360 4.699 4.320 0.032 0.000 0.294 48 A C 0.312 178.060 177.584 0.274 0.000 1.062 48 A CA -0.288 51.922 52.037 0.288 0.000 0.682 48 A CB 1.492 20.583 19.000 0.152 0.000 1.278 48 A HN 0.919 nan 8.150 nan 0.000 0.410 49 T N -1.506 113.084 114.554 0.060 0.000 2.962 49 T HA 0.184 4.553 4.350 0.032 0.000 0.270 49 T C 0.876 175.663 174.700 0.146 0.000 1.088 49 T CA 1.808 63.836 62.100 -0.120 0.000 1.127 49 T CB -0.709 68.020 68.868 -0.233 0.000 0.883 49 T HN 1.747 nan 8.240 nan 0.000 0.493 50 T N -1.785 112.860 114.554 0.150 0.000 2.916 50 T HA 0.652 5.021 4.350 0.032 0.000 0.292 50 T C 0.948 175.548 174.700 -0.166 0.000 1.064 50 T CA -1.023 61.127 62.100 0.084 0.000 1.011 50 T CB 1.607 70.499 68.868 0.039 0.000 1.152 50 T HN -0.006 nan 8.240 nan 0.000 0.510 51 L N 0.930 121.886 121.223 -0.444 0.000 2.017 51 L HA -0.139 4.220 4.340 0.032 0.000 0.208 51 L C 3.139 179.895 176.870 -0.190 0.000 1.073 51 L CA 1.277 55.824 54.840 -0.489 0.000 0.745 51 L CB -0.535 41.255 42.059 -0.448 0.000 0.894 51 L HN 0.738 nan 8.230 nan 0.000 0.432 52 Q N 0.025 119.805 119.800 -0.033 0.000 2.170 52 Q HA -0.139 4.220 4.340 0.032 0.000 0.203 52 Q C 2.143 178.139 176.000 -0.007 0.000 0.976 52 Q CA 1.768 57.580 55.803 0.016 0.000 0.858 52 Q CB -1.233 27.539 28.738 0.057 0.000 0.907 52 Q HN 0.498 nan 8.270 nan 0.000 0.433 53 G N 1.645 110.442 108.800 -0.004 0.000 2.479 53 G HA2 -0.143 3.836 3.960 0.032 0.000 0.220 53 G HA3 -0.143 3.836 3.960 0.032 0.000 0.220 53 G C 1.521 176.440 174.900 0.031 0.000 1.115 53 G CA 0.476 45.591 45.100 0.024 0.000 0.757 53 G HN 0.292 nan 8.290 nan 0.000 0.560 54 L N 0.480 121.701 121.223 -0.004 0.000 2.191 54 L HA -0.030 4.329 4.340 0.032 0.000 0.212 54 L C 3.303 180.199 176.870 0.043 0.000 1.103 54 L CA 0.698 55.553 54.840 0.025 0.000 0.769 54 L CB -0.302 41.717 42.059 -0.066 0.000 0.908 54 L HN 0.286 nan 8.230 nan 0.000 0.438 55 A N -0.030 122.791 122.820 0.002 0.000 1.978 55 A HA -0.197 4.143 4.320 0.032 0.000 0.220 55 A C 2.087 179.701 177.584 0.051 0.000 1.170 55 A CA 2.220 54.269 52.037 0.019 0.000 0.636 55 A CB -0.687 18.316 19.000 0.004 0.000 0.810 55 A HN 0.492 nan 8.150 nan 0.000 0.448 56 T N -3.643 110.942 114.554 0.051 0.000 3.228 56 T HA 0.644 5.014 4.350 0.032 0.000 0.278 56 T C 0.237 174.975 174.700 0.063 0.000 1.014 56 T CA 0.275 62.407 62.100 0.053 0.000 0.904 56 T CB -0.026 68.868 68.868 0.044 0.000 1.110 56 T HN 0.589 nan 8.240 nan 0.000 0.541 57 A N 3.402 126.270 122.820 0.080 0.000 2.328 57 A HA 0.682 5.021 4.320 0.032 0.000 0.284 57 A C -2.311 175.319 177.584 0.077 0.000 1.160 57 A CA -1.680 50.408 52.037 0.085 0.000 0.818 57 A CB 0.234 19.299 19.000 0.108 0.000 1.087 57 A HN 0.350 nan 8.150 nan 0.000 0.504 58 P HA 0.216 nan 4.420 nan 0.000 0.275 58 P C -0.598 176.722 177.300 0.034 0.000 1.227 58 P CA -0.097 63.027 63.100 0.040 0.000 0.781 58 P CB 0.829 32.547 31.700 0.031 0.000 0.906 59 E N 0.831 121.042 120.200 0.019 0.000 2.283 59 E HA 0.277 4.646 4.350 0.032 0.000 0.278 59 E C -0.235 176.360 176.600 -0.008 0.000 1.027 59 E CA -0.264 56.134 56.400 -0.003 0.000 0.843 59 E CB 0.744 30.428 29.700 -0.026 0.000 1.062 59 E HN 0.352 nan 8.360 nan 0.000 0.401 60 T N 2.069 116.616 114.554 -0.012 0.000 2.794 60 T HA 0.206 4.575 4.350 0.032 0.000 0.280 60 T C -0.209 174.469 174.700 -0.036 0.000 0.987 60 T CA -0.607 61.485 62.100 -0.013 0.000 0.993 60 T CB 1.308 70.180 68.868 0.007 0.000 0.939 60 T HN 0.267 nan 8.240 nan 0.000 0.449 61 T N 3.551 118.080 114.554 -0.041 0.000 2.737 61 T HA 0.209 4.579 4.350 0.032 0.000 0.296 61 T C 1.753 176.419 174.700 -0.057 0.000 0.922 61 T CA -0.321 61.742 62.100 -0.062 0.000 1.079 61 T CB -0.146 68.682 68.868 -0.067 0.000 0.892 61 T HN 0.619 nan 8.240 nan 0.000 0.514 62 I N 0.039 120.550 120.570 -0.098 0.000 3.228 62 I HA 0.505 4.694 4.170 0.032 0.000 0.279 62 I C 0.244 176.309 176.117 -0.086 0.000 1.221 62 I CA -0.221 61.004 61.300 -0.124 0.000 1.458 62 I CB 0.392 38.185 38.000 -0.345 0.000 1.105 62 I HN 0.543 nan 8.210 nan 0.000 0.445 63 W N 0.848 121.960 121.300 -0.314 0.000 3.479 63 W HA 0.543 5.222 4.660 0.032 0.000 0.304 63 W C -1.696 174.677 176.519 -0.244 0.000 1.243 63 W CA -0.308 56.863 57.345 -0.290 0.000 1.202 63 W CB 1.629 30.821 29.460 -0.447 0.000 1.346 63 W HN -0.287 nan 8.180 nan 0.000 0.539 64 T N 4.266 118.290 114.554 -0.883 0.000 2.893 64 T HA 0.359 4.728 4.350 0.032 0.000 0.291 64 T C -0.386 173.486 174.700 -1.381 0.000 1.028 64 T CA -1.058 60.570 62.100 -0.787 0.000 0.995 64 T CB 1.617 70.217 68.868 -0.447 0.000 1.051 64 T HN 0.427 nan 8.240 nan 0.000 0.470 65 K N 1.724 121.650 120.400 -0.789 0.000 2.494 65 K HA 0.099 4.438 4.320 0.032 0.000 0.273 65 K C -0.320 176.065 176.600 -0.359 0.000 0.970 65 K CA 0.026 55.984 56.287 -0.547 0.000 0.963 65 K CB 0.314 32.720 32.500 -0.156 0.000 0.913 65 K HN 0.668 nan 8.250 nan 0.000 0.502 66 H N -0.009 118.872 119.070 -0.314 0.000 2.707 66 H HA 0.057 4.632 4.556 0.032 0.000 0.359 66 H C 1.104 176.334 175.328 -0.163 0.000 1.113 66 H CA -0.168 55.754 56.048 -0.211 0.000 1.422 66 H CB 1.439 31.143 29.762 -0.096 0.000 1.443 66 H HN 0.854 nan 8.280 nan 0.000 0.591 67 A N 2.826 125.616 122.820 -0.050 0.000 1.969 67 A HA -0.068 4.272 4.320 0.032 0.000 0.218 67 A C 1.044 178.605 177.584 -0.038 0.000 1.169 67 A CA 1.293 53.291 52.037 -0.066 0.000 0.635 67 A CB 0.193 19.140 19.000 -0.089 0.000 0.810 67 A HN 0.459 nan 8.150 nan 0.000 0.445 68 S N -3.388 112.305 115.700 -0.011 0.000 2.537 68 S HA 0.559 5.048 4.470 0.032 0.000 0.270 68 S C -0.038 174.579 174.600 0.028 0.000 1.142 68 S CA 0.519 58.716 58.200 -0.006 0.000 0.870 68 S CB 0.903 64.092 63.200 -0.019 0.000 1.112 68 S HN 2.130 nan 8.310 nan 0.000 0.466 69 G N 1.555 110.363 108.800 0.013 0.000 2.527 69 G HA2 -0.100 3.879 3.960 0.032 0.000 0.227 69 G HA3 -0.100 3.879 3.960 0.032 0.000 0.227 69 G C 0.009 174.915 174.900 0.010 0.000 1.291 69 G CA -0.134 44.980 45.100 0.024 0.000 0.904 69 G HN 2.015 nan 8.290 nan 0.000 0.577 70 V N -2.037 117.887 119.914 0.016 0.000 3.139 70 V HA 0.505 4.644 4.120 0.032 0.000 0.307 70 V C 1.809 177.786 176.094 -0.195 0.000 1.095 70 V CA 1.156 63.427 62.300 -0.049 0.000 1.160 70 V CB 0.589 32.421 31.823 0.015 0.000 1.003 70 V HN 1.912 nan 8.190 nan 0.000 0.489 71 M N 1.516 120.888 119.600 -0.380 0.000 2.576 71 M HA -0.166 4.333 4.480 0.032 0.000 0.200 71 M C 0.921 177.135 176.300 -0.143 0.000 0.487 71 M CA 1.130 56.183 55.300 -0.413 0.000 0.553 71 M CB -1.838 30.339 32.600 -0.705 0.000 2.042 71 M HN 1.116 nan 8.290 nan 0.000 0.758 72 G N -0.778 107.958 108.800 -0.107 0.000 3.228 72 G HA2 0.652 4.632 3.960 0.032 0.000 0.245 72 G HA3 0.652 4.632 3.960 0.032 0.000 0.245 72 G C 0.091 174.926 174.900 -0.108 0.000 1.051 72 G CA 0.684 45.744 45.100 -0.067 0.000 0.809 72 G HN 0.737 nan 8.290 nan 0.000 0.531 73 A N -0.944 121.781 122.820 -0.158 0.000 2.606 73 A HA 0.644 4.983 4.320 0.032 0.000 0.293 73 A C -0.139 177.252 177.584 -0.323 0.000 1.082 73 A CA -0.663 51.211 52.037 -0.272 0.000 0.685 73 A CB 0.158 18.909 19.000 -0.416 0.000 1.284 73 A HN 0.561 nan 8.150 nan 0.000 0.408 74 H N -0.142 118.695 119.070 -0.390 0.000 2.592 74 H HA -0.144 4.431 4.556 0.032 0.000 0.323 74 H C -0.287 174.554 175.328 -0.812 0.000 1.117 74 H CA 0.215 55.711 56.048 -0.921 0.000 1.120 74 H CB -1.069 27.721 29.762 -1.621 0.000 1.561 74 H HN 0.436 nan 8.280 nan 0.000 0.409 75 I N 1.280 121.805 120.570 -0.075 0.000 2.406 75 I HA -0.041 4.148 4.170 0.032 0.000 0.293 75 I C 0.353 176.676 176.117 0.343 0.000 1.101 75 I CA 0.410 61.802 61.300 0.154 0.000 1.334 75 I CB -0.658 37.480 38.000 0.228 0.000 1.421 75 I HN 0.319 nan 8.210 nan 0.000 0.513 76 W N 4.208 125.585 121.300 0.127 0.000 2.785 76 W HA 0.578 5.257 4.660 0.033 0.000 0.333 76 W C 0.455 177.029 176.519 0.093 0.000 1.062 76 W CA -1.698 55.673 57.345 0.043 0.000 1.233 76 W CB 1.455 30.874 29.460 -0.067 0.000 1.413 76 W HN 0.631 nan 8.180 nan 0.000 0.489 77 A N 3.309 126.275 122.820 0.243 0.000 2.416 77 A HA -0.151 4.188 4.320 0.032 0.000 0.293 77 A C -2.288 175.436 177.584 0.233 0.000 1.452 77 A CA -0.072 52.057 52.037 0.153 0.000 0.738 77 A CB -1.875 17.197 19.000 0.120 0.000 1.123 77 A HN 0.179 nan 8.150 nan 0.000 0.389 78 P HA 0.384 nan 4.420 nan 0.000 0.271 78 P C -0.083 177.324 177.300 0.178 0.000 1.216 78 P CA 0.377 63.586 63.100 0.181 0.000 0.776 78 P CB 0.780 32.505 31.700 0.041 0.000 0.881 79 E N 1.511 121.814 120.200 0.173 0.000 2.266 79 E HA 0.542 4.911 4.350 0.032 0.000 0.268 79 E C -0.762 175.966 176.600 0.213 0.000 0.879 79 E CA -0.973 55.393 56.400 -0.057 0.000 0.762 79 E CB 2.560 32.105 29.700 -0.258 0.000 1.199 79 E HN 0.405 nan 8.360 nan 0.000 0.422 80 I N 2.595 123.330 120.570 0.276 0.000 2.433 80 I HA 0.313 4.502 4.170 0.032 0.000 0.292 80 I C -1.055 175.114 176.117 0.088 0.000 1.001 80 I CA -0.429 61.063 61.300 0.320 0.000 1.119 80 I CB 0.677 38.842 38.000 0.274 0.000 1.289 80 I HN 0.521 nan 8.210 nan 0.000 0.438 81 H N 6.452 125.629 119.070 0.178 0.000 2.768 81 H HA 0.305 4.880 4.556 0.032 0.000 0.371 81 H C -1.660 173.576 175.328 -0.153 0.000 1.151 81 H CA -0.535 55.428 56.048 -0.142 0.000 1.165 81 H CB 2.485 32.393 29.762 0.243 0.000 1.722 81 H HN 0.483 nan 8.280 nan 0.000 0.543 82 F N 3.225 122.814 119.950 -0.601 0.000 2.404 82 F HA 0.464 5.011 4.527 0.032 0.000 0.354 82 F C -0.764 175.033 175.800 -0.006 0.000 1.122 82 F CA -0.510 57.215 58.000 -0.457 0.000 1.080 82 F CB 0.328 38.861 39.000 -0.778 0.000 1.131 82 F HN 0.311 nan 8.300 nan 0.000 0.471 83 I N 5.683 126.048 120.570 -0.342 0.000 2.512 83 I HA 0.200 4.389 4.170 0.032 0.000 0.287 83 I C -0.969 175.014 176.117 -0.223 0.000 1.069 83 I CA -0.919 60.328 61.300 -0.090 0.000 1.056 83 I CB 1.800 39.833 38.000 0.055 0.000 1.229 83 I HN 0.477 nan 8.210 nan 0.000 0.429 84 D N 5.386 125.705 120.400 -0.137 0.000 2.692 84 D HA -0.207 4.452 4.640 0.032 0.000 0.233 84 D C 1.146 177.338 176.300 -0.180 0.000 1.172 84 D CA 1.745 55.691 54.000 -0.089 0.000 0.636 84 D CB -0.899 39.885 40.800 -0.027 0.000 1.028 84 D HN 1.184 nan 8.370 nan 0.000 0.419 85 G N -0.945 107.620 108.800 -0.391 0.000 2.176 85 G HA2 -0.348 3.631 3.960 0.032 0.000 0.253 85 G HA3 -0.348 3.631 3.960 0.032 0.000 0.253 85 G C 0.314 174.845 174.900 -0.614 0.000 0.979 85 G CA 0.768 45.677 45.100 -0.319 0.000 0.641 85 G HN 0.546 nan 8.290 nan 0.000 0.530 86 K N -1.234 118.622 120.400 -0.906 0.000 2.395 86 K HA 0.542 4.881 4.320 0.032 0.000 0.247 86 K C -0.926 175.112 176.600 -0.938 0.000 0.973 86 K CA -1.042 54.808 56.287 -0.729 0.000 0.828 86 K CB 1.523 33.771 32.500 -0.420 0.000 1.272 86 K HN 0.101 nan 8.250 nan 0.000 0.439 87 W N 1.205 122.173 121.300 -0.554 0.000 2.315 87 W HA 0.315 4.994 4.660 0.031 0.000 0.316 87 W C -0.494 175.718 176.519 -0.510 0.000 1.211 87 W CA -0.138 57.011 57.345 -0.327 0.000 1.201 87 W CB 0.509 29.837 29.460 -0.220 0.000 1.184 87 W HN 0.372 nan 8.180 nan 0.000 0.544 88 Y N 1.583 122.114 120.300 0.386 0.000 2.391 88 Y HA 0.543 5.112 4.550 0.031 0.000 0.341 88 Y C -0.304 175.752 175.900 0.260 0.000 0.965 88 Y CA -1.304 56.950 58.100 0.256 0.000 1.067 88 Y CB 1.511 40.013 38.460 0.070 0.000 1.199 88 Y HN -0.034 nan 8.280 nan 0.000 0.450 89 V N 4.130 124.165 119.914 0.200 0.000 2.417 89 V HA 0.346 4.486 4.120 0.032 0.000 0.291 89 V C -1.135 174.966 176.094 0.011 0.000 1.024 89 V CA -1.125 61.232 62.300 0.095 0.000 0.861 89 V CB 0.856 32.557 31.823 -0.203 0.000 0.985 89 V HN 0.558 nan 8.190 nan 0.000 0.436 90 Y N 6.178 126.608 120.300 0.215 0.000 2.328 90 Y HA 0.725 5.294 4.550 0.032 0.000 0.337 90 Y C -0.048 175.986 175.900 0.224 0.000 1.008 90 Y CA -0.761 57.433 58.100 0.156 0.000 1.129 90 Y CB 1.319 39.833 38.460 0.090 0.000 1.185 90 Y HN 0.681 nan 8.280 nan 0.000 0.476 91 F N 0.212 120.201 119.950 0.066 0.000 2.715 91 F HA 0.987 5.533 4.527 0.032 0.000 0.318 91 F C -1.383 174.456 175.800 0.065 0.000 1.141 91 F CA -1.924 56.098 58.000 0.036 0.000 0.950 91 F CB 0.906 39.846 39.000 -0.100 0.000 1.374 91 F HN 0.457 nan 8.300 nan 0.000 0.477 92 A N 0.975 123.883 122.820 0.147 0.000 2.356 92 A HA 1.020 5.359 4.320 0.032 0.000 0.323 92 A C -1.147 176.477 177.584 0.066 0.000 1.119 92 A CA -0.364 51.686 52.037 0.022 0.000 0.790 92 A CB 1.137 20.183 19.000 0.076 0.000 1.273 92 A HN 2.118 nan 8.150 nan 0.000 0.452 93 A N 0.358 123.174 122.820 -0.006 0.000 2.577 93 A HA 0.751 5.090 4.320 0.032 0.000 0.297 93 A C 0.015 177.539 177.584 -0.100 0.000 1.060 93 A CA 0.057 52.043 52.037 -0.086 0.000 0.697 93 A CB 0.799 19.755 19.000 -0.073 0.000 1.281 93 A HN 2.015 nan 8.150 nan 0.000 0.402 94 G N -0.171 108.500 108.800 -0.215 0.000 2.532 94 G HA2 0.586 4.565 3.960 0.032 0.000 0.291 94 G HA3 0.586 4.565 3.960 0.032 0.000 0.291 94 G C 0.111 174.930 174.900 -0.135 0.000 1.349 94 G CA 0.314 45.317 45.100 -0.162 0.000 1.038 94 G HN 1.276 nan 8.290 nan 0.000 0.518 95 S N -2.351 113.288 115.700 -0.101 0.000 2.638 95 S HA 0.436 4.925 4.470 0.032 0.000 0.298 95 S C 1.785 176.324 174.600 -0.101 0.000 1.111 95 S CA 0.309 58.464 58.200 -0.075 0.000 1.027 95 S CB 1.274 64.461 63.200 -0.021 0.000 1.064 95 S HN 0.905 nan 8.310 nan 0.000 0.525 96 T N 1.042 115.550 114.554 -0.077 0.000 2.833 96 T HA -0.083 4.286 4.350 0.032 0.000 0.269 96 T C 1.681 176.350 174.700 -0.052 0.000 1.054 96 T CA 1.781 63.836 62.100 -0.075 0.000 1.135 96 T CB -0.627 68.211 68.868 -0.051 0.000 0.869 96 T HN 0.444 nan 8.240 nan 0.000 0.466 97 S N 1.327 117.011 115.700 -0.028 0.000 2.357 97 S HA 0.039 4.528 4.470 0.032 0.000 0.221 97 S C 0.826 175.430 174.600 0.007 0.000 1.031 97 S CA 0.788 58.985 58.200 -0.005 0.000 0.982 97 S CB -0.209 62.995 63.200 0.007 0.000 0.853 97 S HN 0.600 nan 8.310 nan 0.000 0.458 98 D N 1.401 121.805 120.400 0.007 0.000 2.408 98 D HA 0.285 4.944 4.640 0.032 0.000 0.261 98 D C 0.931 177.234 176.300 0.005 0.000 1.190 98 D CA -0.392 53.636 54.000 0.046 0.000 0.910 98 D CB 1.312 42.161 40.800 0.081 0.000 1.097 98 D HN 0.053 nan 8.370 nan 0.000 0.522 99 V N 1.356 121.227 119.914 -0.071 0.000 2.594 99 V HA -0.069 4.071 4.120 0.032 0.000 0.253 99 V C 1.388 177.334 176.094 -0.247 0.000 1.069 99 V CA 0.991 63.102 62.300 -0.316 0.000 1.082 99 V CB -0.760 30.713 31.823 -0.583 0.000 0.680 99 V HN 0.484 nan 8.190 nan 0.000 0.469 100 W N 0.487 121.851 121.300 0.108 0.000 3.290 100 W HA 0.651 5.330 4.660 0.031 0.000 0.287 100 W C 1.620 178.280 176.519 0.234 0.000 1.288 100 W CA 0.016 57.489 57.345 0.212 0.000 1.725 100 W CB 0.117 29.678 29.460 0.169 0.000 1.103 100 W HN 0.250 nan 8.180 nan 0.000 0.670 101 A N 1.578 124.565 122.820 0.278 0.000 3.091 101 A HA 0.297 4.636 4.320 0.032 0.000 0.264 101 A C -0.009 177.638 177.584 0.105 0.000 1.673 101 A CA -0.079 52.080 52.037 0.203 0.000 1.362 101 A CB -1.161 17.912 19.000 0.122 0.000 1.137 101 A HN 0.143 nan 8.150 nan 0.000 0.617 102 I N 1.891 122.519 120.570 0.097 0.000 2.395 102 I HA 0.329 4.518 4.170 0.032 0.000 0.289 102 I C 0.323 176.329 176.117 -0.186 0.000 1.023 102 I CA -0.341 60.876 61.300 -0.138 0.000 1.350 102 I CB 0.687 38.469 38.000 -0.363 0.000 1.409 102 I HN 0.458 nan 8.210 nan 0.000 0.507 103 R N 5.668 126.083 120.500 -0.142 0.000 2.905 103 R HA 0.652 5.011 4.340 0.032 0.000 0.260 103 R C -0.968 175.087 176.300 -0.408 0.000 1.086 103 R CA -1.156 54.776 56.100 -0.279 0.000 0.978 103 R CB 1.588 31.691 30.300 -0.329 0.000 1.215 103 R HN 0.525 nan 8.270 nan 0.000 0.480 104 M N 1.289 120.514 119.600 -0.624 0.000 2.300 104 M HA 0.467 4.966 4.480 0.032 0.000 0.348 104 M C -1.107 174.599 176.300 -0.990 0.000 1.151 104 M CA -0.271 54.670 55.300 -0.599 0.000 1.046 104 M CB 1.072 33.410 32.600 -0.437 0.000 1.647 104 M HN 0.356 nan 8.290 nan 0.000 0.451 105 Y N 0.557 120.450 120.300 -0.679 0.000 2.605 105 Y HA 0.772 5.341 4.550 0.032 0.000 0.343 105 Y C -0.495 175.012 175.900 -0.655 0.000 1.036 105 Y CA -1.041 56.590 58.100 -0.782 0.000 1.065 105 Y CB 1.885 39.598 38.460 -1.245 0.000 1.288 105 Y HN 0.326 nan 8.280 nan 0.000 0.481 106 V N 3.036 122.820 119.914 -0.217 0.000 2.789 106 V HA 0.514 4.653 4.120 0.032 0.000 0.311 106 V C -0.797 175.281 176.094 -0.028 0.000 1.073 106 V CA -0.948 61.256 62.300 -0.161 0.000 0.921 106 V CB 2.083 33.802 31.823 -0.173 0.000 1.009 106 V HN 0.536 nan 8.190 nan 0.000 0.426 107 L N 2.985 124.219 121.223 0.017 0.000 2.333 107 L HA 0.739 5.098 4.340 0.032 0.000 0.269 107 L C -0.324 176.670 176.870 0.207 0.000 1.010 107 L CA -0.494 54.397 54.840 0.085 0.000 0.818 107 L CB 2.166 44.201 42.059 -0.040 0.000 1.306 107 L HN 0.690 nan 8.230 nan 0.000 0.430 108 E N 1.089 121.390 120.200 0.168 0.000 2.266 108 E HA 0.545 4.914 4.350 0.032 0.000 0.268 108 E C -1.709 174.750 176.600 -0.234 0.000 0.879 108 E CA -0.347 55.953 56.400 -0.167 0.000 0.762 108 E CB 2.398 31.926 29.700 -0.286 0.000 1.199 108 E HN 0.481 nan 8.360 nan 0.000 0.422 109 S N 1.717 117.076 115.700 -0.568 0.000 2.548 109 S HA 0.549 5.038 4.470 0.032 0.000 0.276 109 S C 0.155 174.530 174.600 -0.375 0.000 1.129 109 S CA -0.053 57.727 58.200 -0.701 0.000 0.931 109 S CB 1.448 63.709 63.200 -1.566 0.000 1.068 109 S HN 0.638 nan 8.310 nan 0.000 0.480 110 G N 1.995 110.639 108.800 -0.260 0.000 3.088 110 G HA2 0.461 4.440 3.960 0.032 0.000 0.217 110 G HA3 0.461 4.440 3.960 0.032 0.000 0.217 110 G C 0.555 175.442 174.900 -0.023 0.000 1.159 110 G CA 0.341 45.364 45.100 -0.128 0.000 0.760 110 G HN 1.019 nan 8.290 nan 0.000 0.550 111 A N 0.096 122.885 122.820 -0.052 0.000 2.425 111 A HA 0.620 4.959 4.320 0.032 0.000 0.242 111 A C 1.826 179.547 177.584 0.229 0.000 1.077 111 A CA 0.505 52.551 52.037 0.015 0.000 0.781 111 A CB 0.574 19.505 19.000 -0.116 0.000 1.020 111 A HN 0.692 nan 8.150 nan 0.000 0.494 112 A N 1.677 124.619 122.820 0.204 0.000 1.873 112 A HA -0.065 4.274 4.320 0.032 0.000 0.215 112 A C 1.248 179.057 177.584 0.374 0.000 1.186 112 A CA 1.622 53.844 52.037 0.309 0.000 0.616 112 A CB -0.364 18.754 19.000 0.197 0.000 0.823 112 A HN 0.793 nan 8.150 nan 0.000 0.442 113 N N -0.025 118.768 118.700 0.156 0.000 2.457 113 N HA 0.252 5.011 4.740 0.032 0.000 0.250 113 N C -2.214 173.187 175.510 -0.181 0.000 0.982 113 N CA -2.290 50.779 53.050 0.031 0.000 0.941 113 N CB 1.665 40.170 38.487 0.032 0.000 1.120 113 N HN 0.046 nan 8.380 nan 0.000 0.505 114 P HA -0.044 nan 4.420 nan 0.000 0.229 114 P C 1.312 178.581 177.300 -0.052 0.000 1.160 114 P CA 0.367 63.116 63.100 -0.585 0.000 0.777 114 P CB 0.693 31.629 31.700 -1.274 0.000 0.814 115 L N 0.468 121.668 121.223 -0.037 0.000 2.056 115 L HA -0.072 4.287 4.340 0.032 0.000 0.207 115 L C 2.500 179.408 176.870 0.065 0.000 1.078 115 L CA 2.494 57.365 54.840 0.051 0.000 0.749 115 L CB -1.793 40.288 42.059 0.037 0.000 0.901 115 L HN 0.111 nan 8.230 nan 0.000 0.433 116 T N -4.232 110.333 114.554 0.018 0.000 3.022 116 T HA 0.265 4.635 4.350 0.032 0.000 0.250 116 T C 1.078 175.771 174.700 -0.012 0.000 1.060 116 T CA 0.215 62.323 62.100 0.014 0.000 1.013 116 T CB -0.430 68.440 68.868 0.003 0.000 0.982 116 T HN 0.182 nan 8.240 nan 0.000 0.508 117 G N 1.095 109.848 108.800 -0.080 0.000 2.634 117 G HA2 0.453 4.432 3.960 0.032 0.000 0.255 117 G HA3 0.453 4.432 3.960 0.032 0.000 0.255 117 G C -0.522 174.237 174.900 -0.235 0.000 1.205 117 G CA -0.552 44.429 45.100 -0.199 0.000 0.884 117 G HN 0.338 nan 8.290 nan 0.000 0.549 118 S N -0.460 115.082 115.700 -0.264 0.000 2.554 118 S HA 0.443 4.932 4.470 0.032 0.000 0.278 118 S C -1.100 173.303 174.600 -0.328 0.000 1.242 118 S CA -0.224 57.877 58.200 -0.165 0.000 1.051 118 S CB 0.766 63.919 63.200 -0.077 0.000 0.986 118 S HN 0.467 nan 8.310 nan 0.000 0.502 119 W N 1.017 122.308 121.300 -0.014 0.000 2.606 119 W HA 0.477 5.155 4.660 0.031 0.000 0.332 119 W C -0.081 176.437 176.519 -0.001 0.000 1.052 119 W CA -0.517 56.818 57.345 -0.017 0.000 1.223 119 W CB 1.430 30.895 29.460 0.009 0.000 1.383 119 W HN 0.341 nan 8.180 nan 0.000 0.524 120 T N 2.381 117.051 114.554 0.195 0.000 2.792 120 T HA 0.244 4.613 4.350 0.032 0.000 0.280 120 T C -0.582 174.167 174.700 0.081 0.000 0.990 120 T CA -0.863 61.289 62.100 0.086 0.000 0.960 120 T CB 0.969 69.815 68.868 -0.036 0.000 0.939 120 T HN 0.263 nan 8.240 nan 0.000 0.439 121 E N 2.360 122.617 120.200 0.095 0.000 2.324 121 E HA 0.109 4.479 4.350 0.032 0.000 0.271 121 E C 0.538 177.102 176.600 -0.060 0.000 1.028 121 E CA -0.371 56.067 56.400 0.063 0.000 0.890 121 E CB 0.637 30.436 29.700 0.165 0.000 1.004 121 E HN 0.273 nan 8.360 nan 0.000 0.431 122 K N 2.058 122.376 120.400 -0.137 0.000 2.374 122 K HA 0.163 4.502 4.320 0.032 0.000 0.196 122 K C 0.688 177.183 176.600 -0.176 0.000 1.023 122 K CA 0.354 56.437 56.287 -0.340 0.000 1.103 122 K CB 0.668 32.773 32.500 -0.658 0.000 0.848 122 K HN 0.800 nan 8.250 nan 0.000 0.528 123 G N 1.566 110.351 108.800 -0.025 0.000 2.660 123 G HA2 -0.271 3.708 3.960 0.032 0.000 0.215 123 G HA3 -0.271 3.708 3.960 0.032 0.000 0.215 123 G C -0.875 174.056 174.900 0.051 0.000 1.345 123 G CA -0.590 44.553 45.100 0.071 0.000 0.877 123 G HN 0.258 nan 8.290 nan 0.000 0.549 124 Q N -0.532 119.239 119.800 -0.048 0.000 2.332 124 Q HA 0.443 4.802 4.340 0.032 0.000 0.263 124 Q C 0.527 176.331 176.000 -0.326 0.000 0.979 124 Q CA -0.450 55.066 55.803 -0.478 0.000 0.885 124 Q CB 0.322 28.769 28.738 -0.485 0.000 1.218 124 Q HN 0.468 nan 8.270 nan 0.000 0.405 125 I N 3.673 123.988 120.570 -0.426 0.000 2.421 125 I HA 0.087 4.276 4.170 0.032 0.000 0.291 125 I C 0.359 176.263 176.117 -0.353 0.000 1.089 125 I CA -0.281 60.822 61.300 -0.328 0.000 1.354 125 I CB 0.576 38.346 38.000 -0.383 0.000 1.413 125 I HN 0.601 nan 8.210 nan 0.000 0.513 126 A N 5.608 128.279 122.820 -0.247 0.000 2.440 126 A HA 0.531 4.870 4.320 0.032 0.000 0.251 126 A C 0.416 177.853 177.584 -0.245 0.000 1.089 126 A CA -0.107 51.802 52.037 -0.213 0.000 0.779 126 A CB 0.174 19.094 19.000 -0.133 0.000 1.022 126 A HN 0.755 nan 8.150 nan 0.000 0.492 127 T N 0.098 114.526 114.554 -0.210 0.000 2.906 127 T HA 0.633 5.002 4.350 0.032 0.000 0.295 127 T C -2.147 172.496 174.700 -0.095 0.000 1.061 127 T CA -1.350 60.651 62.100 -0.165 0.000 1.000 127 T CB 1.444 70.203 68.868 -0.181 0.000 1.103 127 T HN 0.264 nan 8.240 nan 0.000 0.486 128 P HA 0.047 nan 4.420 nan 0.000 0.215 128 P C 0.176 177.453 177.300 -0.038 0.000 1.153 128 P CA 0.454 63.532 63.100 -0.037 0.000 0.853 128 P CB -0.037 31.655 31.700 -0.014 0.000 0.788 129 V N 0.085 119.969 119.914 -0.050 0.000 2.498 129 V HA 0.180 4.319 4.120 0.032 0.000 0.279 129 V C 0.657 176.725 176.094 -0.043 0.000 1.048 129 V CA -0.315 61.961 62.300 -0.040 0.000 0.967 129 V CB 1.187 32.981 31.823 -0.049 0.000 0.988 129 V HN -0.011 nan 8.190 nan 0.000 0.473 130 S N 4.330 120.017 115.700 -0.022 0.000 2.642 130 S HA 0.529 5.018 4.470 0.032 0.000 0.309 130 S C 0.002 174.614 174.600 0.019 0.000 1.125 130 S CA -0.143 58.048 58.200 -0.015 0.000 1.055 130 S CB -0.365 62.830 63.200 -0.008 0.000 1.157 130 S HN 1.077 nan 8.310 nan 0.000 0.513 131 S N 4.026 119.745 115.700 0.031 0.000 2.625 131 S HA 0.563 5.053 4.470 0.032 0.000 0.271 131 S C -0.651 174.041 174.600 0.154 0.000 1.161 131 S CA -0.934 57.327 58.200 0.102 0.000 0.820 131 S CB 0.249 63.512 63.200 0.105 0.000 1.137 131 S HN 0.500 nan 8.310 nan 0.000 0.470 132 F N 2.453 122.445 119.950 0.071 0.000 2.548 132 F HA 0.347 4.893 4.527 0.032 0.000 0.403 132 F C 0.014 175.890 175.800 0.127 0.000 1.004 132 F CA 1.218 59.285 58.000 0.112 0.000 1.177 132 F CB -0.205 38.879 39.000 0.140 0.000 0.974 132 F HN 0.640 nan 8.300 nan 0.000 0.541 133 S N 6.840 122.384 115.700 -0.259 0.000 2.546 133 S HA 0.819 5.308 4.470 0.032 0.000 0.272 133 S C -0.877 173.600 174.600 -0.206 0.000 1.140 133 S CA -0.730 57.409 58.200 -0.102 0.000 0.920 133 S CB 1.741 64.900 63.200 -0.069 0.000 1.083 133 S HN 0.798 nan 8.310 nan 0.000 0.476 134 L N -1.029 120.192 121.223 -0.003 0.000 3.041 134 L HA 0.692 5.051 4.340 0.032 0.000 0.278 134 L C -1.669 175.320 176.870 0.199 0.000 1.051 134 L CA -1.117 53.749 54.840 0.044 0.000 0.957 134 L CB 1.150 43.231 42.059 0.037 0.000 1.538 134 L HN 0.510 nan 8.230 nan 0.000 0.393 135 D N -0.266 120.274 120.400 0.234 0.000 2.800 135 D HA -0.123 4.536 4.640 0.032 0.000 0.232 135 D C 0.287 176.735 176.300 0.247 0.000 1.137 135 D CA 1.411 55.581 54.000 0.284 0.000 0.718 135 D CB -1.058 39.910 40.800 0.279 0.000 1.084 135 D HN 1.048 nan 8.370 nan 0.000 0.432 136 A N 0.055 123.001 122.820 0.210 0.000 2.511 136 A HA 0.476 4.815 4.320 0.032 0.000 0.242 136 A C 0.835 178.454 177.584 0.057 0.000 1.069 136 A CA 0.901 53.035 52.037 0.163 0.000 0.763 136 A CB 0.819 19.869 19.000 0.083 0.000 1.001 136 A HN 0.184 nan 8.150 nan 0.000 0.498 137 T N 0.410 114.982 114.554 0.030 0.000 2.896 137 T HA 0.661 5.030 4.350 0.032 0.000 0.297 137 T C -0.512 174.123 174.700 -0.107 0.000 1.108 137 T CA -0.025 62.051 62.100 -0.040 0.000 1.004 137 T CB 1.714 70.694 68.868 0.187 0.000 1.159 137 T HN 0.962 nan 8.240 nan 0.000 0.499 138 T N 2.470 116.858 114.554 -0.277 0.000 2.900 138 T HA 0.839 5.208 4.350 0.032 0.000 0.295 138 T C -1.715 173.116 174.700 0.218 0.000 1.044 138 T CA -0.597 61.383 62.100 -0.199 0.000 0.995 138 T CB 0.572 69.110 68.868 -0.550 0.000 1.072 138 T HN 0.572 nan 8.240 nan 0.000 0.473 139 F N 0.986 120.983 119.950 0.080 0.000 2.713 139 F HA 0.786 5.332 4.527 0.032 0.000 0.311 139 F C -1.933 173.979 175.800 0.188 0.000 1.141 139 F CA -1.302 56.806 58.000 0.180 0.000 0.939 139 F CB 0.664 39.785 39.000 0.200 0.000 1.325 139 F HN 0.330 nan 8.300 nan 0.000 0.453 140 V N 2.156 122.243 119.914 0.289 0.000 2.495 140 V HA 0.718 4.858 4.120 0.032 0.000 0.298 140 V C -0.876 175.365 176.094 0.245 0.000 1.031 140 V CA -0.841 61.573 62.300 0.189 0.000 0.871 140 V CB 1.682 33.598 31.823 0.154 0.000 0.988 140 V HN 0.753 nan 8.190 nan 0.000 0.432 141 V N 4.740 124.779 119.914 0.209 0.000 2.407 141 V HA 0.473 4.612 4.120 0.032 0.000 0.291 141 V C 0.123 176.288 176.094 0.118 0.000 1.018 141 V CA -0.851 61.544 62.300 0.159 0.000 0.842 141 V CB 1.372 33.267 31.823 0.120 0.000 0.996 141 V HN 0.976 nan 8.190 nan 0.000 0.426 142 N N 4.129 122.876 118.700 0.078 0.000 2.714 142 N HA -0.207 4.552 4.740 0.032 0.000 0.253 142 N C 1.219 176.759 175.510 0.049 0.000 1.024 142 N CA 1.449 54.529 53.050 0.050 0.000 0.726 142 N CB -0.928 37.576 38.487 0.029 0.000 0.908 142 N HN 1.558 nan 8.380 nan 0.000 0.542 143 G N -2.632 106.201 108.800 0.055 0.000 2.168 143 G HA2 -0.321 3.658 3.960 0.032 0.000 0.263 143 G HA3 -0.321 3.658 3.960 0.032 0.000 0.263 143 G C 0.001 174.913 174.900 0.020 0.000 0.977 143 G CA 0.488 45.610 45.100 0.037 0.000 0.659 143 G HN 0.570 nan 8.290 nan 0.000 0.533 144 V N 0.940 120.879 119.914 0.042 0.000 2.378 144 V HA 0.515 4.654 4.120 0.032 0.000 0.288 144 V C 0.689 176.777 176.094 -0.011 0.000 1.016 144 V CA -0.867 61.426 62.300 -0.012 0.000 0.840 144 V CB 1.528 33.353 31.823 0.003 0.000 0.994 144 V HN 0.470 nan 8.190 nan 0.000 0.431 145 R N 3.167 123.594 120.500 -0.121 0.000 2.390 145 R HA 0.458 4.817 4.340 0.032 0.000 0.291 145 R C -0.855 175.246 176.300 -0.333 0.000 1.070 145 R CA -0.215 55.796 56.100 -0.149 0.000 1.014 145 R CB 0.481 30.695 30.300 -0.143 0.000 1.007 145 R HN 0.805 nan 8.270 nan 0.000 0.466 146 H N 2.078 120.860 119.070 -0.481 0.000 2.731 146 H HA 0.422 4.998 4.556 0.032 0.000 0.368 146 H C -1.165 173.884 175.328 -0.465 0.000 1.168 146 H CA -0.692 55.057 56.048 -0.499 0.000 1.181 146 H CB 1.686 30.995 29.762 -0.755 0.000 1.743 146 H HN 0.361 nan 8.280 nan 0.000 0.547 147 L N 1.269 122.477 121.223 -0.025 0.000 2.329 147 L HA 0.790 5.149 4.340 0.032 0.000 0.279 147 L C -0.794 176.329 176.870 0.422 0.000 1.014 147 L CA -0.431 54.484 54.840 0.125 0.000 0.814 147 L CB 1.174 43.297 42.059 0.108 0.000 1.257 147 L HN 0.795 nan 8.230 nan 0.000 0.424 148 A N 4.006 127.117 122.820 0.485 0.000 2.365 148 A HA 0.880 5.219 4.320 0.032 0.000 0.318 148 A C -1.627 176.244 177.584 0.478 0.000 1.091 148 A CA -0.390 51.901 52.037 0.424 0.000 0.763 148 A CB 0.787 19.998 19.000 0.352 0.000 1.248 148 A HN 0.900 nan 8.150 nan 0.000 0.442 149 W N 0.041 121.402 121.300 0.101 0.000 2.961 149 W HA 0.756 5.435 4.660 0.031 0.000 0.368 149 W C -0.651 175.943 176.519 0.125 0.000 1.213 149 W CA -0.498 56.898 57.345 0.086 0.000 1.173 149 W CB 1.036 30.526 29.460 0.049 0.000 1.487 149 W HN 1.007 nan 8.180 nan 0.000 0.585 150 A N 1.634 124.620 122.820 0.277 0.000 2.318 150 A HA 0.741 5.080 4.320 0.032 0.000 0.324 150 A C -1.027 176.760 177.584 0.338 0.000 1.170 150 A CA -0.637 51.519 52.037 0.198 0.000 0.810 150 A CB 1.558 20.678 19.000 0.200 0.000 1.198 150 A HN 0.740 nan 8.150 nan 0.000 0.484 151 Q N 1.069 121.072 119.800 0.339 0.000 2.386 151 Q HA 0.487 4.846 4.340 0.032 0.000 0.274 151 Q C -0.857 175.360 176.000 0.363 0.000 1.011 151 Q CA -0.910 55.095 55.803 0.337 0.000 0.867 151 Q CB 1.607 30.467 28.738 0.203 0.000 1.409 151 Q HN 0.777 nan 8.270 nan 0.000 0.395 152 R N 2.494 123.189 120.500 0.325 0.000 2.458 152 R HA 0.112 4.472 4.340 0.032 0.000 0.303 152 R C -0.770 175.656 176.300 0.210 0.000 1.013 152 R CA 0.239 56.489 56.100 0.249 0.000 1.026 152 R CB 0.193 30.621 30.300 0.214 0.000 0.948 152 R HN 0.546 nan 8.270 nan 0.000 0.417 153 N N 5.989 124.832 118.700 0.239 0.000 2.406 153 N HA 0.173 4.932 4.740 0.032 0.000 0.251 153 N C -2.069 173.509 175.510 0.114 0.000 1.069 153 N CA -2.278 50.898 53.050 0.209 0.000 0.947 153 N CB 1.430 40.054 38.487 0.229 0.000 1.111 153 N HN 0.413 nan 8.380 nan 0.000 0.497 154 P HA -0.006 nan 4.420 nan 0.000 0.225 154 P C 0.421 177.747 177.300 0.043 0.000 1.148 154 P CA 0.782 63.917 63.100 0.058 0.000 0.779 154 P CB 0.265 31.994 31.700 0.048 0.000 0.780 155 A N -0.976 121.872 122.820 0.047 0.000 2.238 155 A HA 0.018 4.357 4.320 0.032 0.000 0.208 155 A C 0.770 178.369 177.584 0.024 0.000 1.177 155 A CA 0.466 52.522 52.037 0.032 0.000 0.804 155 A CB -0.517 18.502 19.000 0.033 0.000 0.823 155 A HN 0.180 nan 8.150 nan 0.000 0.482 156 E N 0.006 120.224 120.200 0.029 0.000 2.202 156 E HA 0.285 4.654 4.350 0.032 0.000 0.272 156 E C -1.358 175.248 176.600 0.011 0.000 0.951 156 E CA -0.692 55.716 56.400 0.014 0.000 0.813 156 E CB 1.249 30.955 29.700 0.010 0.000 1.151 156 E HN 0.139 nan 8.360 nan 0.000 0.398 157 D N 2.895 123.295 120.400 -0.000 0.000 2.563 157 D HA 0.096 4.755 4.640 0.032 0.000 0.222 157 D C -1.135 175.163 176.300 -0.004 0.000 1.145 157 D CA -0.182 53.816 54.000 -0.003 0.000 1.001 157 D CB -0.444 40.352 40.800 -0.007 0.000 1.049 157 D HN 0.443 nan 8.370 nan 0.000 0.515 158 N N 0.760 119.462 118.700 0.002 0.000 3.449 158 N HA 0.246 5.005 4.740 0.032 0.000 0.312 158 N C -0.059 175.455 175.510 0.007 0.000 1.582 158 N CA -0.638 52.417 53.050 0.008 0.000 0.850 158 N CB 0.246 38.734 38.487 0.002 0.000 1.822 158 N HN -0.123 nan 8.380 nan 0.000 0.577 159 N N -1.287 117.423 118.700 0.016 0.000 2.413 159 N HA 0.221 4.980 4.740 0.032 0.000 0.193 159 N C -0.517 175.037 175.510 0.073 0.000 1.043 159 N CA 1.764 54.801 53.050 -0.021 0.000 0.910 159 N CB 0.051 38.509 38.487 -0.048 0.000 1.111 159 N HN 0.869 nan 8.380 nan 0.000 0.452 160 T N -2.568 112.057 114.554 0.118 0.000 2.916 160 T HA 0.758 5.127 4.350 0.032 0.000 0.305 160 T C -0.719 174.024 174.700 0.072 0.000 1.119 160 T CA -0.869 61.340 62.100 0.181 0.000 1.008 160 T CB 2.045 71.083 68.868 0.284 0.000 1.129 160 T HN -0.102 nan 8.240 nan 0.000 0.480 161 S N 0.802 116.539 115.700 0.062 0.000 2.677 161 S HA 0.718 5.207 4.470 0.032 0.000 0.304 161 S C -0.516 173.933 174.600 -0.251 0.000 1.108 161 S CA -1.030 57.075 58.200 -0.157 0.000 0.944 161 S CB 0.916 63.967 63.200 -0.248 0.000 1.127 161 S HN 0.692 nan 8.310 nan 0.000 0.511 162 L N 1.892 122.813 121.223 -0.504 0.000 2.292 162 L HA 0.544 4.903 4.340 0.032 0.000 0.284 162 L C -1.268 175.087 176.870 -0.858 0.000 1.065 162 L CA -0.203 54.314 54.840 -0.537 0.000 0.806 162 L CB 0.313 42.044 42.059 -0.547 0.000 1.175 162 L HN 0.509 nan 8.230 nan 0.000 0.431 163 F N 3.182 122.683 119.950 -0.749 0.000 2.561 163 F HA 0.642 5.188 4.527 0.032 0.000 0.321 163 F C -0.024 175.226 175.800 -0.915 0.000 1.065 163 F CA -0.589 56.829 58.000 -0.970 0.000 0.934 163 F CB 2.176 40.241 39.000 -1.558 0.000 1.215 163 F HN 0.246 nan 8.300 nan 0.000 0.471 164 I N 1.353 121.699 120.570 -0.373 0.000 2.769 164 I HA 0.863 5.053 4.170 0.032 0.000 0.298 164 I C -1.550 174.669 176.117 0.169 0.000 1.128 164 I CA -0.519 60.760 61.300 -0.034 0.000 1.031 164 I CB 1.796 39.845 38.000 0.081 0.000 1.235 164 I HN 0.724 nan 8.210 nan 0.000 0.423 165 A N 5.820 128.846 122.820 0.343 0.000 2.606 165 A HA 0.594 4.933 4.320 0.032 0.000 0.293 165 A C -1.406 176.234 177.584 0.093 0.000 1.082 165 A CA -0.802 51.396 52.037 0.269 0.000 0.685 165 A CB 1.609 20.839 19.000 0.382 0.000 1.284 165 A HN 0.667 nan 8.150 nan 0.000 0.408 166 K N 0.200 120.567 120.400 -0.055 0.000 2.120 166 K HA 0.601 4.940 4.320 0.032 0.000 0.245 166 K C -0.442 176.051 176.600 -0.178 0.000 1.024 166 K CA 0.141 56.279 56.287 -0.247 0.000 0.906 166 K CB 0.548 32.898 32.500 -0.251 0.000 1.051 166 K HN 0.692 nan 8.250 nan 0.000 0.491 167 M N 0.887 120.347 119.600 -0.233 0.000 2.393 167 M HA 0.282 4.781 4.480 0.032 0.000 0.316 167 M C 0.231 176.385 176.300 -0.242 0.000 1.087 167 M CA -0.577 54.586 55.300 -0.228 0.000 0.937 167 M CB 2.068 34.523 32.600 -0.241 0.000 1.668 167 M HN 0.783 nan 8.290 nan 0.000 0.438 168 A N 2.535 125.194 122.820 -0.269 0.000 1.975 168 A HA 0.103 4.442 4.320 0.032 0.000 0.215 168 A C 0.436 177.798 177.584 -0.371 0.000 1.170 168 A CA 1.426 53.297 52.037 -0.277 0.000 0.656 168 A CB -0.230 18.613 19.000 -0.262 0.000 0.821 168 A HN 0.952 nan 8.150 nan 0.000 0.449 169 N N -4.033 114.353 118.700 -0.522 0.000 3.106 169 N HA 0.363 5.122 4.740 0.032 0.000 0.253 169 N C -3.073 172.022 175.510 -0.691 0.000 1.506 169 N CA -1.400 51.230 53.050 -0.701 0.000 0.876 169 N CB 0.273 38.075 38.487 -1.141 0.000 1.452 169 N HN -0.307 nan 8.380 nan 0.000 0.542 170 P HA 0.024 nan 4.420 nan 0.000 0.228 170 P C -0.152 177.053 177.300 -0.159 0.000 1.151 170 P CA 1.184 64.022 63.100 -0.436 0.000 0.770 170 P CB -0.141 30.981 31.700 -0.965 0.000 0.786 171 W N -2.840 118.324 121.300 -0.227 0.000 2.862 171 W HA 0.458 5.136 4.660 0.031 0.000 0.376 171 W C -0.942 175.481 176.519 -0.160 0.000 1.028 171 W CA -0.264 56.976 57.345 -0.174 0.000 1.757 171 W CB -0.645 28.728 29.460 -0.145 0.000 1.128 171 W HN -0.362 nan 8.180 nan 0.000 0.566 172 T N 3.018 117.313 114.554 -0.430 0.000 2.991 172 T HA 0.401 4.770 4.350 0.032 0.000 0.303 172 T C -0.149 174.373 174.700 -0.298 0.000 1.015 172 T CA -0.696 61.196 62.100 -0.347 0.000 1.007 172 T CB 1.758 70.368 68.868 -0.430 0.000 1.034 172 T HN 0.208 nan 8.240 nan 0.000 0.446 173 I N 0.127 120.555 120.570 -0.235 0.000 2.823 173 I HA 0.747 4.936 4.170 0.032 0.000 0.290 173 I C 0.284 176.310 176.117 -0.152 0.000 1.091 173 I CA -0.281 60.910 61.300 -0.182 0.000 1.365 173 I CB 0.974 38.887 38.000 -0.145 0.000 1.427 173 I HN 0.529 nan 8.210 nan 0.000 0.583 174 S N 3.067 118.694 115.700 -0.122 0.000 2.503 174 S HA 0.741 5.230 4.470 0.032 0.000 0.301 174 S C 0.112 174.678 174.600 -0.056 0.000 1.087 174 S CA 0.336 58.475 58.200 -0.103 0.000 1.042 174 S CB 0.630 63.755 63.200 -0.124 0.000 1.043 174 S HN 1.645 nan 8.310 nan 0.000 0.489 175 G N 3.272 112.047 108.800 -0.041 0.000 2.569 175 G HA2 -0.199 3.780 3.960 0.032 0.000 0.259 175 G HA3 -0.199 3.780 3.960 0.032 0.000 0.259 175 G C -0.271 174.639 174.900 0.016 0.000 1.263 175 G CA 0.009 45.101 45.100 -0.012 0.000 0.928 175 G HN 1.058 nan 8.290 nan 0.000 0.572 176 T N 3.440 118.019 114.554 0.042 0.000 2.867 176 T HA 0.642 5.011 4.350 0.032 0.000 0.282 176 T C -2.141 172.636 174.700 0.128 0.000 1.000 176 T CA -0.409 61.735 62.100 0.073 0.000 1.042 176 T CB 1.798 70.704 68.868 0.062 0.000 0.973 176 T HN 0.574 nan 8.240 nan 0.000 0.465 177 P HA 0.407 nan 4.420 nan 0.000 0.274 177 P C -0.730 176.703 177.300 0.222 0.000 1.237 177 P CA -0.463 62.798 63.100 0.268 0.000 0.793 177 P CB 0.495 32.413 31.700 0.364 0.000 0.977 178 T N 0.728 115.386 114.554 0.172 0.000 2.824 178 T HA 0.241 4.610 4.350 0.032 0.000 0.282 178 T C -0.513 174.131 174.700 -0.094 0.000 0.993 178 T CA -0.557 61.593 62.100 0.083 0.000 0.967 178 T CB 0.905 69.810 68.868 0.062 0.000 0.960 178 T HN 0.378 nan 8.240 nan 0.000 0.441 179 E N 3.004 123.043 120.200 -0.269 0.000 2.257 179 E HA 0.220 4.590 4.350 0.032 0.000 0.278 179 E C 0.743 177.044 176.600 -0.498 0.000 1.049 179 E CA -0.225 55.685 56.400 -0.816 0.000 0.876 179 E CB 0.322 29.567 29.700 -0.759 0.000 1.035 179 E HN 0.723 nan 8.360 nan 0.000 0.419 180 I N 0.816 121.038 120.570 -0.579 0.000 4.181 180 I HA 0.343 4.532 4.170 0.032 0.000 0.331 180 I C 0.331 176.191 176.117 -0.428 0.000 1.312 180 I CA -0.503 60.529 61.300 -0.447 0.000 1.146 180 I CB 0.955 38.567 38.000 -0.647 0.000 1.074 180 I HN 0.195 nan 8.210 nan 0.000 0.402 181 S N 1.296 116.698 115.700 -0.497 0.000 2.535 181 S HA 0.514 5.003 4.470 0.032 0.000 0.272 181 S C -1.489 172.856 174.600 -0.425 0.000 1.149 181 S CA -0.561 57.378 58.200 -0.435 0.000 0.888 181 S CB 1.635 64.495 63.200 -0.567 0.000 1.110 181 S HN 0.490 nan 8.310 nan 0.000 0.463 182 Q N 2.933 122.545 119.800 -0.314 0.000 2.397 182 Q HA 0.682 5.041 4.340 0.032 0.000 0.275 182 Q C -2.962 172.906 176.000 -0.220 0.000 1.090 182 Q CA -2.526 53.126 55.803 -0.252 0.000 0.809 182 Q CB 2.098 30.724 28.738 -0.187 0.000 1.362 182 Q HN 0.345 nan 8.270 nan 0.000 0.431 183 P HA 0.009 nan 4.420 nan 0.000 0.274 183 P C -0.041 177.165 177.300 -0.156 0.000 1.291 183 P CA 0.082 63.080 63.100 -0.169 0.000 0.815 183 P CB 0.961 32.602 31.700 -0.099 0.000 0.897 184 T N 0.405 114.841 114.554 -0.197 0.000 2.966 184 T HA 0.185 4.554 4.350 0.032 0.000 0.254 184 T C 0.751 175.334 174.700 -0.195 0.000 0.961 184 T CA -0.019 61.986 62.100 -0.159 0.000 0.915 184 T CB -0.207 68.589 68.868 -0.120 0.000 1.186 184 T HN 0.077 nan 8.240 nan 0.000 0.505 185 L N 3.089 124.116 121.223 -0.328 0.000 2.436 185 L HA 0.364 4.723 4.340 0.032 0.000 0.265 185 L C 2.189 178.825 176.870 -0.390 0.000 1.168 185 L CA -0.202 54.393 54.840 -0.408 0.000 0.815 185 L CB 0.923 42.552 42.059 -0.716 0.000 1.109 185 L HN 0.337 nan 8.230 nan 0.000 0.462 186 S N 1.909 117.489 115.700 -0.200 0.000 2.374 186 S HA -0.199 4.290 4.470 0.032 0.000 0.227 186 S C 1.455 176.048 174.600 -0.011 0.000 1.037 186 S CA 1.404 59.569 58.200 -0.057 0.000 1.024 186 S CB -0.505 62.726 63.200 0.052 0.000 0.861 186 S HN 0.863 nan 8.310 nan 0.000 0.456 187 W N 1.533 122.849 121.300 0.027 0.000 2.937 187 W HA 0.312 4.992 4.660 0.033 0.000 0.245 187 W C 0.878 177.424 176.519 0.047 0.000 1.306 187 W CA 0.460 57.822 57.345 0.027 0.000 1.470 187 W CB -0.608 28.858 29.460 0.010 0.000 1.132 187 W HN 0.426 nan 8.180 nan 0.000 0.675 188 E N 0.955 120.964 120.200 -0.318 0.000 2.452 188 E HA -0.040 4.329 4.350 0.032 0.000 0.197 188 E C 1.272 177.843 176.600 -0.049 0.000 1.022 188 E CA 1.107 57.382 56.400 -0.208 0.000 0.890 188 E CB 0.248 29.691 29.700 -0.428 0.000 0.918 188 E HN 0.181 nan 8.360 nan 0.000 0.496 189 T N -1.933 112.594 114.554 -0.044 0.000 3.252 189 T HA 0.237 4.606 4.350 0.032 0.000 0.286 189 T C 0.205 174.913 174.700 0.015 0.000 1.013 189 T CA -0.407 61.685 62.100 -0.013 0.000 0.914 189 T CB 0.054 68.891 68.868 -0.051 0.000 1.131 189 T HN -0.211 nan 8.240 nan 0.000 0.529 190 V N 1.976 121.922 119.914 0.054 0.000 2.389 190 V HA 0.629 4.768 4.120 0.032 0.000 0.264 190 V C 1.635 177.745 176.094 0.028 0.000 1.049 190 V CA 0.627 62.954 62.300 0.045 0.000 0.932 190 V CB -0.250 31.622 31.823 0.082 0.000 1.011 190 V HN 0.791 nan 8.190 nan 0.000 0.475 191 G N 4.557 113.312 108.800 -0.074 0.000 3.206 191 G HA2 -0.264 3.715 3.960 0.032 0.000 0.217 191 G HA3 -0.264 3.715 3.960 0.032 0.000 0.217 191 G C -0.212 174.392 174.900 -0.493 0.000 1.350 191 G CA 0.407 45.357 45.100 -0.250 0.000 0.836 191 G HN 0.607 nan 8.290 nan 0.000 0.548 192 Y N 0.473 120.785 120.300 0.021 0.000 2.562 192 Y HA 0.644 5.213 4.550 0.032 0.000 0.345 192 Y C 0.033 175.942 175.900 0.014 0.000 1.045 192 Y CA -0.997 57.105 58.100 0.003 0.000 1.028 192 Y CB 1.578 40.040 38.460 0.003 0.000 1.297 192 Y HN 0.098 nan 8.280 nan 0.000 0.463 193 K N 2.288 122.786 120.400 0.165 0.000 2.231 193 K HA 0.571 4.910 4.320 0.032 0.000 0.275 193 K C -1.375 175.274 176.600 0.082 0.000 1.105 193 K CA -0.289 56.043 56.287 0.075 0.000 0.931 193 K CB 0.709 33.221 32.500 0.021 0.000 1.296 193 K HN 0.288 nan 8.250 nan 0.000 0.446 194 V N 3.000 122.973 119.914 0.098 0.000 2.638 194 V HA 0.252 4.391 4.120 0.032 0.000 0.306 194 V C -0.691 175.459 176.094 0.093 0.000 1.052 194 V CA -1.030 61.343 62.300 0.121 0.000 0.885 194 V CB 1.995 33.941 31.823 0.205 0.000 0.999 194 V HN 0.737 nan 8.190 nan 0.000 0.424 195 N N 3.922 122.643 118.700 0.035 0.000 2.372 195 N HA 0.664 5.423 4.740 0.032 0.000 0.285 195 N C -0.861 174.680 175.510 0.053 0.000 1.008 195 N CA -0.693 52.348 53.050 -0.015 0.000 0.880 195 N CB 2.164 40.448 38.487 -0.339 0.000 1.239 195 N HN 0.911 nan 8.380 nan 0.000 0.484 196 E N 0.122 120.401 120.200 0.132 0.000 2.421 196 E HA 0.443 4.812 4.350 0.032 0.000 0.265 196 E C -0.175 176.455 176.600 0.050 0.000 0.990 196 E CA -1.214 55.267 56.400 0.135 0.000 0.874 196 E CB 0.885 30.731 29.700 0.243 0.000 1.646 196 E HN 0.419 nan 8.360 nan 0.000 0.451 197 G N 1.756 110.530 108.800 -0.043 0.000 2.393 197 G HA2 -0.183 3.796 3.960 0.032 0.000 0.299 197 G HA3 -0.183 3.796 3.960 0.032 0.000 0.299 197 G C -2.114 172.675 174.900 -0.185 0.000 0.990 197 G CA 0.208 45.069 45.100 -0.400 0.000 1.118 197 G HN 0.440 nan 8.290 nan 0.000 0.513 198 P HA 0.447 nan 4.420 nan 0.000 0.269 198 P C -0.018 177.296 177.300 0.023 0.000 1.209 198 P CA 0.799 63.905 63.100 0.010 0.000 0.776 198 P CB 1.428 33.133 31.700 0.008 0.000 0.876 199 A N 2.456 125.305 122.820 0.048 0.000 2.520 199 A HA 0.570 4.909 4.320 0.032 0.000 0.298 199 A C -1.297 176.429 177.584 0.236 0.000 1.051 199 A CA -0.588 51.530 52.037 0.136 0.000 0.690 199 A CB 1.493 20.513 19.000 0.033 0.000 1.281 199 A HN 0.275 nan 8.150 nan 0.000 0.402 200 V N 2.991 123.023 119.914 0.197 0.000 2.448 200 V HA 0.576 4.715 4.120 0.032 0.000 0.295 200 V C -0.399 175.748 176.094 0.088 0.000 1.025 200 V CA -0.365 61.934 62.300 -0.002 0.000 0.859 200 V CB 1.508 32.940 31.823 -0.653 0.000 0.988 200 V HN 0.809 nan 8.190 nan 0.000 0.431 201 I N 3.947 124.452 120.570 -0.108 0.000 2.569 201 I HA 0.544 4.733 4.170 0.032 0.000 0.296 201 I C -0.638 175.544 176.117 0.108 0.000 1.028 201 I CA -0.331 60.833 61.300 -0.227 0.000 1.082 201 I CB 2.039 39.482 38.000 -0.929 0.000 1.264 201 I HN 0.634 nan 8.210 nan 0.000 0.429 202 Q N 5.528 125.403 119.800 0.124 0.000 2.337 202 Q HA 0.485 4.844 4.340 0.032 0.000 0.266 202 Q C -1.562 174.501 176.000 0.104 0.000 1.023 202 Q CA -0.822 55.052 55.803 0.117 0.000 0.829 202 Q CB 2.563 31.336 28.738 0.058 0.000 1.306 202 Q HN 0.612 nan 8.270 nan 0.000 0.449 203 H N -0.860 118.163 119.070 -0.078 0.000 3.123 203 H HA 0.360 4.935 4.556 0.032 0.000 0.346 203 H C 0.150 175.348 175.328 -0.215 0.000 1.138 203 H CA 0.655 56.500 56.048 -0.338 0.000 1.273 203 H CB 1.559 30.690 29.762 -1.053 0.000 1.926 203 H HN 0.753 nan 8.280 nan 0.000 0.524 204 G N 2.318 110.762 108.800 -0.595 0.000 2.283 204 G HA2 -0.040 3.939 3.960 0.032 0.000 0.280 204 G HA3 -0.040 3.939 3.960 0.032 0.000 0.280 204 G C 1.173 175.969 174.900 -0.173 0.000 1.029 204 G CA 1.294 46.190 45.100 -0.340 0.000 0.840 204 G HN 1.912 nan 8.290 nan 0.000 0.505 205 G N -1.815 106.881 108.800 -0.174 0.000 2.148 205 G HA2 -0.276 3.703 3.960 0.032 0.000 0.254 205 G HA3 -0.276 3.703 3.960 0.032 0.000 0.254 205 G C 0.357 175.156 174.900 -0.168 0.000 0.981 205 G CA 1.213 46.228 45.100 -0.141 0.000 0.670 205 G HN 0.916 nan 8.290 nan 0.000 0.528 206 K N -0.335 119.943 120.400 -0.203 0.000 2.208 206 K HA 0.699 5.038 4.320 0.032 0.000 0.247 206 K C -0.335 175.981 176.600 -0.474 0.000 0.953 206 K CA -0.774 55.272 56.287 -0.402 0.000 0.837 206 K CB 2.750 34.922 32.500 -0.547 0.000 1.131 206 K HN 0.082 nan 8.250 nan 0.000 0.431 207 V N 2.973 122.547 119.914 -0.566 0.000 2.409 207 V HA 0.409 4.549 4.120 0.032 0.000 0.291 207 V C -0.976 174.878 176.094 -0.399 0.000 1.020 207 V CA -0.783 61.318 62.300 -0.332 0.000 0.848 207 V CB 0.652 32.377 31.823 -0.164 0.000 0.990 207 V HN 0.500 nan 8.190 nan 0.000 0.430 208 F N 5.000 125.039 119.950 0.147 0.000 2.402 208 F HA 0.578 5.125 4.527 0.033 0.000 0.355 208 F C -0.113 175.795 175.800 0.179 0.000 1.123 208 F CA -0.577 57.542 58.000 0.199 0.000 1.021 208 F CB 1.639 40.742 39.000 0.171 0.000 1.160 208 F HN 0.305 nan 8.300 nan 0.000 0.451 209 L N 5.084 126.530 121.223 0.372 0.000 2.301 209 L HA 0.486 4.845 4.340 0.032 0.000 0.278 209 L C 0.126 177.143 176.870 0.245 0.000 1.022 209 L CA -0.337 54.612 54.840 0.182 0.000 0.854 209 L CB 0.574 42.578 42.059 -0.091 0.000 1.226 209 L HN 0.755 nan 8.230 nan 0.000 0.429 210 T N 1.096 115.798 114.554 0.247 0.000 2.882 210 T HA 0.524 4.893 4.350 0.032 0.000 0.287 210 T C -0.496 174.249 174.700 0.074 0.000 1.014 210 T CA -0.283 61.879 62.100 0.103 0.000 1.049 210 T CB 1.334 70.206 68.868 0.006 0.000 1.001 210 T HN 0.547 nan 8.240 nan 0.000 0.525 211 Y N -1.973 118.283 120.300 -0.073 0.000 2.689 211 Y HA 0.712 5.282 4.550 0.033 0.000 0.333 211 Y C -0.918 174.892 175.900 -0.151 0.000 1.208 211 Y CA -1.407 56.620 58.100 -0.122 0.000 1.055 211 Y CB 0.700 39.103 38.460 -0.094 0.000 1.304 211 Y HN 0.665 nan 8.280 nan 0.000 0.455 212 S N 0.861 116.548 115.700 -0.021 0.000 2.565 212 S HA 0.925 5.414 4.470 0.032 0.000 0.290 212 S C -0.556 174.066 174.600 0.036 0.000 1.150 212 S CA -0.188 57.858 58.200 -0.256 0.000 1.058 212 S CB 1.342 64.216 63.200 -0.543 0.000 1.032 212 S HN 1.005 nan 8.310 nan 0.000 0.510 213 A N 1.731 124.536 122.820 -0.024 0.000 2.479 213 A HA 0.924 5.263 4.320 0.032 0.000 0.296 213 A C -0.022 177.709 177.584 0.246 0.000 1.121 213 A CA -0.680 51.478 52.037 0.200 0.000 0.743 213 A CB 0.875 20.055 19.000 0.300 0.000 1.323 213 A HN 1.027 nan 8.150 nan 0.000 0.415 214 S N -1.756 114.099 115.700 0.258 0.000 3.654 214 S HA 0.089 4.578 4.470 0.032 0.000 0.640 214 S C 0.618 175.457 174.600 0.399 0.000 2.223 214 S CA 0.189 58.560 58.200 0.285 0.000 2.391 214 S CB -1.300 62.051 63.200 0.252 0.000 0.328 214 S HN 2.526 nan 8.310 nan 0.000 1.790 215 A N 0.757 123.780 122.820 0.337 0.000 2.429 215 A HA 0.466 4.805 4.320 0.032 0.000 0.242 215 A C 1.481 179.177 177.584 0.188 0.000 1.088 215 A CA 0.598 52.828 52.037 0.321 0.000 0.784 215 A CB -0.181 18.986 19.000 0.277 0.000 1.038 215 A HN 1.642 nan 8.150 nan 0.000 0.501 216 T N -0.987 113.520 114.554 -0.078 0.000 3.473 216 T HA 0.233 4.602 4.350 0.032 0.000 0.247 216 T C 0.104 174.685 174.700 -0.198 0.000 1.010 216 T CA 0.309 62.113 62.100 -0.493 0.000 0.940 216 T CB -1.116 67.438 68.868 -0.524 0.000 1.068 216 T HN 0.752 nan 8.240 nan 0.000 0.604 217 D N 0.863 121.257 120.400 -0.010 0.000 2.509 217 D HA 0.543 5.202 4.640 0.032 0.000 0.275 217 D C 1.761 178.113 176.300 0.085 0.000 1.189 217 D CA -0.470 53.545 54.000 0.024 0.000 1.098 217 D CB -0.103 40.722 40.800 0.042 0.000 1.177 217 D HN 0.045 nan 8.370 nan 0.000 0.599 218 A N -0.758 122.110 122.820 0.080 0.000 2.125 218 A HA -0.161 4.178 4.320 0.032 0.000 0.219 218 A C 1.567 179.247 177.584 0.160 0.000 1.156 218 A CA 1.013 53.135 52.037 0.142 0.000 0.671 218 A CB -0.913 18.172 19.000 0.141 0.000 0.794 218 A HN 0.493 nan 8.150 nan 0.000 0.459 219 N N -1.303 117.492 118.700 0.158 0.000 2.515 219 N HA -0.038 4.721 4.740 0.032 0.000 0.185 219 N C -0.177 175.476 175.510 0.239 0.000 1.109 219 N CA 0.191 53.343 53.050 0.169 0.000 0.903 219 N CB -0.139 38.441 38.487 0.154 0.000 0.969 219 N HN 0.528 nan 8.380 nan 0.000 0.450 220 Y N 1.937 122.296 120.300 0.098 0.000 2.497 220 Y HA 0.048 4.617 4.550 0.031 0.000 0.334 220 Y C 0.846 176.782 175.900 0.061 0.000 1.199 220 Y CA -0.998 57.167 58.100 0.108 0.000 1.425 220 Y CB 0.242 38.781 38.460 0.131 0.000 1.291 220 Y HN 0.204 nan 8.280 nan 0.000 0.562 221 C N 4.359 123.575 119.300 -0.141 0.000 3.306 221 C HA 0.674 5.153 4.460 0.032 0.000 0.335 221 C C -1.533 173.292 174.990 -0.275 0.000 1.382 221 C CA -1.724 57.192 59.018 -0.170 0.000 1.254 221 C CB 0.593 28.284 27.740 -0.081 0.000 1.555 221 C HN 0.744 nan 8.230 nan 0.000 0.463 222 L N 2.118 123.188 121.223 -0.256 0.000 2.307 222 L HA 0.705 5.064 4.340 0.032 0.000 0.284 222 L C 0.878 177.525 176.870 -0.372 0.000 1.023 222 L CA 0.191 54.827 54.840 -0.340 0.000 0.810 222 L CB 1.438 43.297 42.059 -0.334 0.000 1.231 222 L HN 1.112 nan 8.230 nan 0.000 0.423 223 G N 2.644 111.062 108.800 -0.637 0.000 2.613 223 G HA2 0.764 4.743 3.960 0.032 0.000 0.303 223 G HA3 0.764 4.743 3.960 0.032 0.000 0.303 223 G C -1.115 173.419 174.900 -0.609 0.000 1.312 223 G CA -0.555 44.176 45.100 -0.615 0.000 1.036 223 G HN 0.513 nan 8.290 nan 0.000 0.513 224 M N -0.127 119.405 119.600 -0.113 0.000 2.365 224 M HA 0.461 4.960 4.480 0.032 0.000 0.288 224 M C -1.854 174.669 176.300 0.371 0.000 1.152 224 M CA -0.561 54.842 55.300 0.173 0.000 0.948 224 M CB 1.902 34.619 32.600 0.196 0.000 1.729 224 M HN 0.346 nan 8.290 nan 0.000 0.487 225 L N 2.589 124.052 121.223 0.400 0.000 2.331 225 L HA 0.727 5.086 4.340 0.032 0.000 0.275 225 L C -0.478 176.707 176.870 0.524 0.000 1.022 225 L CA -0.687 54.397 54.840 0.406 0.000 0.812 225 L CB 2.119 44.307 42.059 0.214 0.000 1.257 225 L HN 0.668 nan 8.230 nan 0.000 0.435 226 S N 1.116 117.096 115.700 0.466 0.000 2.526 226 S HA 0.886 5.375 4.470 0.032 0.000 0.293 226 S C -0.613 173.971 174.600 -0.027 0.000 1.092 226 S CA -0.643 57.687 58.200 0.217 0.000 0.980 226 S CB 2.200 65.525 63.200 0.209 0.000 1.048 226 S HN 0.760 nan 8.310 nan 0.000 0.483 227 A N 1.326 123.902 122.820 -0.408 0.000 2.594 227 A HA 0.852 5.192 4.320 0.032 0.000 0.291 227 A C -0.406 176.872 177.584 -0.510 0.000 1.105 227 A CA -0.725 50.923 52.037 -0.648 0.000 0.694 227 A CB 1.460 19.584 19.000 -1.460 0.000 1.291 227 A HN 0.667 nan 8.150 nan 0.000 0.410 228 S N 0.018 115.478 115.700 -0.401 0.000 2.565 228 S HA 0.460 4.949 4.470 0.032 0.000 0.274 228 S C 1.315 175.743 174.600 -0.287 0.000 1.309 228 S CA 0.161 58.185 58.200 -0.293 0.000 1.043 228 S CB 1.023 64.100 63.200 -0.205 0.000 0.939 228 S HN 1.835 nan 8.310 nan 0.000 0.504 229 A N 3.449 126.138 122.820 -0.219 0.000 2.070 229 A HA -0.005 4.334 4.320 0.032 0.000 0.220 229 A C 2.143 179.657 177.584 -0.118 0.000 1.159 229 A CA 1.631 53.574 52.037 -0.157 0.000 0.656 229 A CB -0.848 18.085 19.000 -0.113 0.000 0.800 229 A HN 1.167 nan 8.150 nan 0.000 0.453 230 S N -0.905 114.722 115.700 -0.121 0.000 2.593 230 S HA 0.533 5.022 4.470 0.032 0.000 0.217 230 S C 0.864 175.406 174.600 -0.096 0.000 0.966 230 S CA 0.272 58.419 58.200 -0.089 0.000 0.914 230 S CB -0.426 62.726 63.200 -0.080 0.000 0.776 230 S HN 0.768 nan 8.310 nan 0.000 0.523 231 A N 1.544 124.279 122.820 -0.143 0.000 2.271 231 A HA 0.516 4.855 4.320 0.032 0.000 0.288 231 A C -0.151 177.363 177.584 -0.116 0.000 1.094 231 A CA -0.520 51.427 52.037 -0.150 0.000 0.828 231 A CB 0.170 19.032 19.000 -0.231 0.000 1.091 231 A HN 0.272 nan 8.150 nan 0.000 0.493 232 D N 1.052 121.404 120.400 -0.080 0.000 2.342 232 D HA 0.184 4.843 4.640 0.032 0.000 0.260 232 D C 0.766 177.055 176.300 -0.017 0.000 1.278 232 D CA 0.101 54.091 54.000 -0.017 0.000 0.910 232 D CB 0.090 40.891 40.800 0.002 0.000 1.079 232 D HN 0.383 nan 8.370 nan 0.000 0.496 233 L N 3.244 124.497 121.223 0.050 0.000 2.552 233 L HA -0.056 4.303 4.340 0.032 0.000 0.227 233 L C 1.569 178.668 176.870 0.382 0.000 1.146 233 L CA 0.090 55.018 54.840 0.147 0.000 0.858 233 L CB -0.054 42.112 42.059 0.179 0.000 0.969 233 L HN 0.399 nan 8.230 nan 0.000 0.451 234 L N -0.490 120.883 121.223 0.249 0.000 2.592 234 L HA 0.112 4.471 4.340 0.032 0.000 0.227 234 L C 0.769 177.733 176.870 0.157 0.000 1.127 234 L CA 0.561 55.529 54.840 0.213 0.000 0.884 234 L CB -0.538 41.617 42.059 0.160 0.000 1.065 234 L HN 0.163 nan 8.230 nan 0.000 0.457 235 N N 0.088 118.870 118.700 0.138 0.000 2.426 235 N HA 0.202 4.961 4.740 0.032 0.000 0.257 235 N C 1.052 176.655 175.510 0.156 0.000 1.002 235 N CA 0.478 53.587 53.050 0.097 0.000 0.942 235 N CB 1.736 40.246 38.487 0.040 0.000 1.112 235 N HN 0.077 nan 8.380 nan 0.000 0.499 236 A N 3.907 126.815 122.820 0.146 0.000 2.032 236 A HA -0.130 4.210 4.320 0.032 0.000 0.221 236 A C 1.941 179.629 177.584 0.174 0.000 1.165 236 A CA 1.901 54.048 52.037 0.183 0.000 0.645 236 A CB -0.650 18.382 19.000 0.054 0.000 0.807 236 A HN 0.750 nan 8.150 nan 0.000 0.453 237 A N -0.730 122.142 122.820 0.086 0.000 2.121 237 A HA 0.026 4.365 4.320 0.032 0.000 0.218 237 A C 2.221 179.809 177.584 0.007 0.000 1.154 237 A CA 1.607 53.670 52.037 0.045 0.000 0.679 237 A CB -0.575 18.435 19.000 0.017 0.000 0.795 237 A HN 0.431 nan 8.150 nan 0.000 0.458 238 S N -1.556 114.119 115.700 -0.041 0.000 2.481 238 S HA -0.037 4.452 4.470 0.032 0.000 0.231 238 S C -0.093 174.308 174.600 -0.332 0.000 0.996 238 S CA 0.257 58.311 58.200 -0.244 0.000 0.942 238 S CB -0.166 62.787 63.200 -0.412 0.000 0.768 238 S HN 0.698 nan 8.310 nan 0.000 0.520 239 W N 1.402 122.687 121.300 -0.025 0.000 2.478 239 W HA 0.453 5.131 4.660 0.031 0.000 0.318 239 W C -0.360 176.159 176.519 0.000 0.000 1.062 239 W CA -0.625 56.709 57.345 -0.018 0.000 1.210 239 W CB 0.932 30.375 29.460 -0.028 0.000 1.325 239 W HN -0.285 nan 8.180 nan 0.000 0.496 240 T N 3.605 118.315 114.554 0.261 0.000 2.770 240 T HA 0.236 4.605 4.350 0.032 0.000 0.283 240 T C -0.508 174.330 174.700 0.229 0.000 0.988 240 T CA -0.886 61.326 62.100 0.187 0.000 0.957 240 T CB 0.926 69.870 68.868 0.127 0.000 0.930 240 T HN 0.237 nan 8.240 nan 0.000 0.443 241 K N 2.636 123.153 120.400 0.195 0.000 2.201 241 K HA 0.376 4.715 4.320 0.032 0.000 0.278 241 K C -0.065 176.676 176.600 0.236 0.000 1.027 241 K CA -0.451 55.974 56.287 0.230 0.000 0.909 241 K CB 0.579 33.187 32.500 0.180 0.000 1.062 241 K HN 0.481 nan 8.250 nan 0.000 0.465 242 S N 1.990 117.853 115.700 0.273 0.000 2.537 242 S HA -0.059 4.430 4.470 0.032 0.000 0.286 242 S C 1.247 176.041 174.600 0.324 0.000 1.299 242 S CA -0.185 58.155 58.200 0.234 0.000 1.067 242 S CB 0.965 64.268 63.200 0.172 0.000 0.864 242 S HN 0.788 nan 8.310 nan 0.000 0.494 243 S N 2.374 118.223 115.700 0.249 0.000 2.489 243 S HA 0.046 4.535 4.470 0.032 0.000 0.228 243 S C 0.483 175.346 174.600 0.438 0.000 0.995 243 S CA 0.259 58.650 58.200 0.319 0.000 0.934 243 S CB 0.054 63.368 63.200 0.190 0.000 0.771 243 S HN 0.636 nan 8.310 nan 0.000 0.522 244 Q N 1.087 120.959 119.800 0.120 0.000 2.433 244 Q HA 0.574 4.933 4.340 0.032 0.000 0.279 244 Q C -3.087 172.409 176.000 -0.840 0.000 1.105 244 Q CA -2.516 53.061 55.803 -0.377 0.000 0.815 244 Q CB 1.171 29.752 28.738 -0.262 0.000 1.403 244 Q HN 0.082 nan 8.270 nan 0.000 0.435 245 P HA -0.029 nan 4.420 nan 0.000 0.267 245 P C 0.713 177.726 177.300 -0.479 0.000 1.200 245 P CA 0.072 62.509 63.100 -1.105 0.000 0.772 245 P CB 0.491 31.645 31.700 -0.910 0.000 0.855 246 V N -1.090 118.659 119.914 -0.274 0.000 3.647 246 V HA 0.428 4.567 4.120 0.032 0.000 0.279 246 V C -0.034 176.138 176.094 0.130 0.000 1.314 246 V CA 0.518 62.794 62.300 -0.040 0.000 1.125 246 V CB -0.918 30.962 31.823 0.094 0.000 0.907 246 V HN 0.312 nan 8.190 nan 0.000 0.434 247 F N 1.728 121.520 119.950 -0.263 0.000 2.639 247 F HA 0.671 5.216 4.527 0.030 0.000 0.326 247 F C -0.742 174.871 175.800 -0.310 0.000 1.150 247 F CA -1.278 56.547 58.000 -0.292 0.000 1.057 247 F CB 1.626 40.376 39.000 -0.417 0.000 1.300 247 F HN 0.331 nan 8.300 nan 0.000 0.486 248 K N 1.819 121.903 120.400 -0.527 0.000 2.533 248 K HA 0.561 4.900 4.320 0.032 0.000 0.284 248 K C -1.234 175.087 176.600 -0.464 0.000 1.025 248 K CA -1.002 55.041 56.287 -0.406 0.000 0.900 248 K CB 1.442 33.768 32.500 -0.290 0.000 1.519 248 K HN 0.380 nan 8.250 nan 0.000 0.432 249 T N 1.250 115.626 114.554 -0.297 0.000 2.923 249 T HA -0.012 4.357 4.350 0.032 0.000 0.304 249 T C -0.152 174.327 174.700 -0.367 0.000 1.044 249 T CA 0.556 62.474 62.100 -0.304 0.000 1.141 249 T CB 0.162 68.940 68.868 -0.150 0.000 1.023 249 T HN 0.480 nan 8.240 nan 0.000 0.533 250 S N 2.136 117.565 115.700 -0.452 0.000 2.622 250 S HA 0.255 4.744 4.470 0.032 0.000 0.283 250 S C 0.983 175.294 174.600 -0.481 0.000 1.197 250 S CA -0.770 57.187 58.200 -0.405 0.000 1.146 250 S CB 0.849 63.829 63.200 -0.366 0.000 1.007 250 S HN 0.782 nan 8.310 nan 0.000 0.478 251 E N 3.732 123.693 120.200 -0.397 0.000 2.130 251 E HA -0.140 4.229 4.350 0.032 0.000 0.196 251 E C 2.086 178.557 176.600 -0.215 0.000 0.998 251 E CA 1.688 57.908 56.400 -0.300 0.000 0.806 251 E CB -0.086 29.561 29.700 -0.089 0.000 0.738 251 E HN 0.848 nan 8.360 nan 0.000 0.459 252 A N -0.060 122.621 122.820 -0.233 0.000 1.940 252 A HA -0.189 4.150 4.320 0.032 0.000 0.219 252 A C 2.302 179.777 177.584 -0.182 0.000 1.176 252 A CA 2.133 54.037 52.037 -0.222 0.000 0.631 252 A CB -0.774 18.014 19.000 -0.355 0.000 0.814 252 A HN 0.429 nan 8.150 nan 0.000 0.446 253 T N -4.421 110.007 114.554 -0.209 0.000 3.086 253 T HA 0.420 4.789 4.350 0.032 0.000 0.250 253 T C 1.190 175.814 174.700 -0.126 0.000 1.074 253 T CA 0.928 62.939 62.100 -0.149 0.000 0.988 253 T CB -0.014 68.765 68.868 -0.149 0.000 0.988 253 T HN 1.711 nan 8.240 nan 0.000 0.530 254 G N 1.965 110.658 108.800 -0.179 0.000 2.273 254 G HA2 -0.196 3.783 3.960 0.032 0.000 0.280 254 G HA3 -0.196 3.783 3.960 0.032 0.000 0.280 254 G C -0.364 174.431 174.900 -0.175 0.000 1.047 254 G CA -0.294 44.742 45.100 -0.107 0.000 0.869 254 G HN 0.600 nan 8.290 nan 0.000 0.502 255 Q N -0.621 118.916 119.800 -0.438 0.000 2.341 255 Q HA 0.583 4.942 4.340 0.032 0.000 0.268 255 Q C -0.815 174.892 176.000 -0.487 0.000 1.013 255 Q CA -0.457 55.174 55.803 -0.287 0.000 0.798 255 Q CB 1.431 30.063 28.738 -0.177 0.000 1.253 255 Q HN 0.460 nan 8.270 nan 0.000 0.457 256 Y N -0.713 119.552 120.300 -0.057 0.000 2.393 256 Y HA 0.469 5.039 4.550 0.033 0.000 0.341 256 Y C 1.175 177.066 175.900 -0.014 0.000 0.988 256 Y CA -0.562 57.501 58.100 -0.062 0.000 1.078 256 Y CB 2.178 40.586 38.460 -0.087 0.000 1.203 256 Y HN 0.830 nan 8.280 nan 0.000 0.453 257 G N 3.330 112.222 108.800 0.153 0.000 2.338 257 G HA2 -0.206 3.773 3.960 0.032 0.000 0.296 257 G HA3 -0.206 3.773 3.960 0.032 0.000 0.296 257 G C -2.731 172.337 174.900 0.280 0.000 1.040 257 G CA -0.842 44.390 45.100 0.220 0.000 1.004 257 G HN 0.366 nan 8.290 nan 0.000 0.509 258 P HA 0.502 nan 4.420 nan 0.000 0.271 258 P C 0.722 178.072 177.300 0.083 0.000 1.220 258 P CA 1.108 64.289 63.100 0.135 0.000 0.768 258 P CB 1.569 33.128 31.700 -0.235 0.000 0.848 259 G N 1.439 110.280 108.800 0.067 0.000 2.428 259 G HA2 0.217 4.196 3.960 0.032 0.000 0.305 259 G HA3 0.217 4.196 3.960 0.032 0.000 0.305 259 G C -0.872 173.862 174.900 -0.278 0.000 1.260 259 G CA -0.517 44.460 45.100 -0.204 0.000 0.853 259 G HN 0.630 nan 8.290 nan 0.000 0.480 260 H N 0.937 119.850 119.070 -0.262 0.000 2.387 260 H HA -0.157 4.418 4.556 0.031 0.000 0.315 260 H C 0.388 175.636 175.328 -0.134 0.000 0.955 260 H CA 1.260 57.244 56.048 -0.107 0.000 1.046 260 H CB -0.969 28.852 29.762 0.100 0.000 1.615 260 H HN 0.798 nan 8.280 nan 0.000 0.346 261 N N 0.679 119.286 118.700 -0.155 0.000 2.482 261 N HA 0.408 5.167 4.740 0.032 0.000 0.279 261 N C -0.213 175.166 175.510 -0.219 0.000 1.182 261 N CA 0.066 52.983 53.050 -0.223 0.000 0.969 261 N CB 2.041 40.226 38.487 -0.503 0.000 1.201 261 N HN 0.391 nan 8.380 nan 0.000 0.523 262 S N -0.857 114.676 115.700 -0.279 0.000 2.732 262 S HA 0.754 5.243 4.470 0.032 0.000 0.293 262 S C -1.227 173.059 174.600 -0.522 0.000 1.159 262 S CA -0.803 57.262 58.200 -0.226 0.000 0.847 262 S CB 0.934 64.216 63.200 0.138 0.000 1.169 262 S HN 0.442 nan 8.310 nan 0.000 0.501 263 F N 0.027 120.024 119.950 0.078 0.000 2.540 263 F HA 0.797 5.342 4.527 0.030 0.000 0.317 263 F C 0.680 176.521 175.800 0.068 0.000 1.104 263 F CA -0.387 57.648 58.000 0.059 0.000 0.913 263 F CB 2.394 41.458 39.000 0.106 0.000 1.170 263 F HN 0.848 nan 8.300 nan 0.000 0.450 264 T N 1.369 116.068 114.554 0.242 0.000 2.645 264 T HA 0.832 5.201 4.350 0.032 0.000 0.273 264 T C -1.442 173.383 174.700 0.209 0.000 0.960 264 T CA -0.466 61.752 62.100 0.198 0.000 1.051 264 T CB 1.448 70.420 68.868 0.172 0.000 1.366 264 T HN 0.579 nan 8.240 nan 0.000 0.536 265 V N 0.364 120.413 119.914 0.225 0.000 3.001 265 V HA 0.880 5.019 4.120 0.032 0.000 0.314 265 V C 0.231 176.488 176.094 0.273 0.000 1.099 265 V CA -0.660 61.765 62.300 0.209 0.000 0.989 265 V CB 1.278 33.191 31.823 0.150 0.000 1.040 265 V HN 1.111 nan 8.190 nan 0.000 0.434 266 S N 0.517 116.349 115.700 0.220 0.000 2.596 266 S HA 0.147 4.636 4.470 0.032 0.000 0.260 266 S C 1.012 175.761 174.600 0.247 0.000 1.336 266 S CA 0.576 58.912 58.200 0.227 0.000 0.993 266 S CB 0.628 63.917 63.200 0.148 0.000 0.923 266 S HN 0.995 nan 8.310 nan 0.000 0.567 267 E N 1.485 121.823 120.200 0.230 0.000 2.114 267 E HA -0.254 4.115 4.350 0.032 0.000 0.199 267 E C 1.247 177.911 176.600 0.107 0.000 1.008 267 E CA 2.083 58.601 56.400 0.196 0.000 0.810 267 E CB -0.531 29.248 29.700 0.132 0.000 0.739 267 E HN 0.920 nan 8.360 nan 0.000 0.456 268 D N -1.678 118.771 120.400 0.081 0.000 2.349 268 D HA 0.037 4.696 4.640 0.032 0.000 0.224 268 D C 1.339 177.668 176.300 0.048 0.000 1.029 268 D CA 0.997 55.027 54.000 0.050 0.000 0.879 268 D CB -0.229 40.593 40.800 0.038 0.000 0.906 268 D HN 0.292 nan 8.370 nan 0.000 0.528 269 G N 0.726 109.567 108.800 0.069 0.000 2.189 269 G HA2 -0.410 3.569 3.960 0.032 0.000 0.267 269 G HA3 -0.410 3.569 3.960 0.032 0.000 0.267 269 G C 1.103 176.043 174.900 0.068 0.000 0.975 269 G CA 0.674 45.812 45.100 0.063 0.000 0.644 269 G HN 0.490 nan 8.290 nan 0.000 0.537 270 K N -0.107 120.333 120.400 0.067 0.000 2.352 270 K HA 0.276 4.615 4.320 0.032 0.000 0.194 270 K C 0.667 177.320 176.600 0.088 0.000 1.038 270 K CA 0.718 57.044 56.287 0.065 0.000 1.023 270 K CB 0.444 32.972 32.500 0.048 0.000 0.840 270 K HN 0.312 nan 8.250 nan 0.000 0.519 271 S N 1.310 117.066 115.700 0.094 0.000 2.482 271 S HA 0.248 4.737 4.470 0.032 0.000 0.303 271 S C -0.884 173.796 174.600 0.133 0.000 1.091 271 S CA -0.974 57.283 58.200 0.095 0.000 1.057 271 S CB 1.644 64.864 63.200 0.033 0.000 1.031 271 S HN 0.048 nan 8.310 nan 0.000 0.485 272 D N 2.025 122.524 120.400 0.165 0.000 2.302 272 D HA 0.305 4.964 4.640 0.032 0.000 0.248 272 D C -0.441 175.931 176.300 0.120 0.000 1.094 272 D CA -0.043 54.069 54.000 0.185 0.000 0.897 272 D CB 0.884 41.848 40.800 0.273 0.000 1.200 272 D HN 0.223 nan 8.370 nan 0.000 0.429 273 I N 2.551 123.218 120.570 0.162 0.000 2.436 273 I HA 0.189 4.378 4.170 0.032 0.000 0.289 273 I C -0.064 176.116 176.117 0.105 0.000 1.010 273 I CA -0.873 60.482 61.300 0.092 0.000 1.098 273 I CB 1.393 39.402 38.000 0.015 0.000 1.266 273 I HN 0.178 nan 8.210 nan 0.000 0.434 274 L N 8.105 129.343 121.223 0.025 0.000 2.290 274 L HA 0.485 4.844 4.340 0.032 0.000 0.284 274 L C -0.580 176.213 176.870 -0.128 0.000 1.078 274 L CA 0.035 54.807 54.840 -0.113 0.000 0.815 274 L CB 1.136 43.043 42.059 -0.253 0.000 1.162 274 L HN 0.324 nan 8.230 nan 0.000 0.435 275 V N 7.088 126.883 119.914 -0.198 0.000 2.409 275 V HA 0.581 4.720 4.120 0.032 0.000 0.291 275 V C -0.684 175.367 176.094 -0.072 0.000 1.020 275 V CA -0.462 61.733 62.300 -0.175 0.000 0.848 275 V CB 0.846 32.563 31.823 -0.178 0.000 0.990 275 V HN 0.816 nan 8.190 nan 0.000 0.430 276 Y N 2.246 122.446 120.300 -0.167 0.000 2.705 276 Y HA 0.720 5.288 4.550 0.030 0.000 0.332 276 Y C -0.625 175.284 175.900 0.014 0.000 1.221 276 Y CA -1.399 56.626 58.100 -0.124 0.000 1.059 276 Y CB 1.337 39.703 38.460 -0.156 0.000 1.298 276 Y HN 0.743 nan 8.280 nan 0.000 0.459 277 H N -0.259 118.921 119.070 0.182 0.000 2.710 277 H HA 0.860 5.435 4.556 0.031 0.000 0.361 277 H C -1.736 173.737 175.328 0.243 0.000 1.175 277 H CA -0.635 55.468 56.048 0.093 0.000 1.206 277 H CB 2.795 32.617 29.762 0.101 0.000 1.750 277 H HN 0.872 nan 8.280 nan 0.000 0.553 278 D N 0.511 121.135 120.400 0.373 0.000 2.779 278 D HA 0.325 4.984 4.640 0.032 0.000 0.331 278 D C -0.902 175.466 176.300 0.113 0.000 1.331 278 D CA -0.887 53.298 54.000 0.309 0.000 0.866 278 D CB 1.488 42.457 40.800 0.281 0.000 1.409 278 D HN 0.655 nan 8.370 nan 0.000 0.486 279 R N -0.906 119.617 120.500 0.039 0.000 2.828 279 R HA 0.489 4.848 4.340 0.032 0.000 0.264 279 R C 0.129 176.435 176.300 0.010 0.000 1.022 279 R CA -0.817 55.213 56.100 -0.117 0.000 1.021 279 R CB 1.038 31.054 30.300 -0.473 0.000 1.163 279 R HN 0.593 nan 8.270 nan 0.000 0.494 280 N N 0.632 119.348 118.700 0.026 0.000 2.279 280 N HA 0.012 4.771 4.740 0.032 0.000 0.226 280 N C -0.978 174.721 175.510 0.316 0.000 1.126 280 N CA -0.134 53.044 53.050 0.213 0.000 0.846 280 N CB 0.036 38.633 38.487 0.182 0.000 1.050 280 N HN 0.499 nan 8.380 nan 0.000 0.502 281 Y N -3.617 116.730 120.300 0.079 0.000 2.597 281 Y HA 0.505 5.074 4.550 0.031 0.000 0.340 281 Y C 0.768 176.259 175.900 -0.681 0.000 1.097 281 Y CA -1.379 56.549 58.100 -0.287 0.000 1.037 281 Y CB 1.023 39.394 38.460 -0.149 0.000 1.305 281 Y HN -0.227 nan 8.280 nan 0.000 0.463 282 K N 0.052 119.947 120.400 -0.842 0.000 2.044 282 K HA 0.035 4.374 4.320 0.032 0.000 0.204 282 K C -0.656 175.824 176.600 -0.201 0.000 1.045 282 K CA 1.055 56.886 56.287 -0.759 0.000 0.951 282 K CB -0.046 32.080 32.500 -0.624 0.000 0.738 282 K HN 0.786 nan 8.250 nan 0.000 0.443 283 D N 1.886 122.277 120.400 -0.016 0.000 2.249 283 D HA 0.120 4.779 4.640 0.032 0.000 0.246 283 D C -0.045 176.354 176.300 0.164 0.000 1.114 283 D CA -0.260 53.768 54.000 0.048 0.000 0.854 283 D CB 0.990 41.798 40.800 0.013 0.000 1.132 283 D HN 0.075 nan 8.370 nan 0.000 0.461 284 I N 1.382 122.020 120.570 0.113 0.000 2.710 284 I HA -0.074 4.115 4.170 0.032 0.000 0.286 284 I C 1.049 177.236 176.117 0.116 0.000 1.181 284 I CA 0.483 61.870 61.300 0.145 0.000 1.430 284 I CB 0.163 38.211 38.000 0.080 0.000 1.367 284 I HN 0.156 nan 8.210 nan 0.000 0.577 285 S N 4.599 120.373 115.700 0.124 0.000 2.438 285 S HA 0.666 5.155 4.470 0.032 0.000 0.316 285 S C 0.185 174.811 174.600 0.043 0.000 1.084 285 S CA 0.370 58.593 58.200 0.038 0.000 1.107 285 S CB 0.514 63.692 63.200 -0.038 0.000 0.981 285 S HN 1.193 nan 8.310 nan 0.000 0.466 286 G N 4.084 112.904 108.800 0.034 0.000 2.741 286 G HA2 -0.205 3.774 3.960 0.032 0.000 0.222 286 G HA3 -0.205 3.774 3.960 0.032 0.000 0.222 286 G C -0.584 174.353 174.900 0.062 0.000 1.364 286 G CA -0.242 44.883 45.100 0.041 0.000 0.866 286 G HN 0.856 nan 8.290 nan 0.000 0.555 287 D N 0.930 121.373 120.400 0.071 0.000 2.662 287 D HA 0.199 4.858 4.640 0.032 0.000 0.237 287 D C -0.247 176.120 176.300 0.111 0.000 1.154 287 D CA -0.599 53.459 54.000 0.098 0.000 0.861 287 D CB 0.807 41.672 40.800 0.109 0.000 1.146 287 D HN 0.080 nan 8.370 nan 0.000 0.518 288 P HA -0.141 nan 4.420 nan 0.000 0.215 288 P C 1.804 179.180 177.300 0.125 0.000 1.153 288 P CA 0.550 63.718 63.100 0.113 0.000 0.853 288 P CB 0.137 31.914 31.700 0.128 0.000 0.788 289 L N -1.267 120.064 121.223 0.180 0.000 2.261 289 L HA -0.158 4.202 4.340 0.032 0.000 0.216 289 L C 1.531 178.555 176.870 0.257 0.000 1.114 289 L CA 1.577 56.556 54.840 0.232 0.000 0.777 289 L CB -0.418 41.834 42.059 0.322 0.000 0.910 289 L HN 0.015 nan 8.230 nan 0.000 0.440 290 N N -0.745 118.059 118.700 0.173 0.000 2.236 290 N HA -0.050 4.709 4.740 0.032 0.000 0.196 290 N C 0.064 175.606 175.510 0.053 0.000 1.114 290 N CA -0.027 53.089 53.050 0.110 0.000 0.859 290 N CB 0.193 38.739 38.487 0.099 0.000 0.982 290 N HN 0.134 nan 8.380 nan 0.000 0.493 291 D N 0.873 121.312 120.400 0.066 0.000 2.338 291 D HA 0.057 4.716 4.640 0.032 0.000 0.255 291 D C -1.880 174.434 176.300 0.024 0.000 1.237 291 D CA -1.339 52.696 54.000 0.058 0.000 0.883 291 D CB 1.260 42.110 40.800 0.084 0.000 1.087 291 D HN 0.224 nan 8.370 nan 0.000 0.485 292 P HA 0.150 nan 4.420 nan 0.000 0.266 292 P C 0.051 177.342 177.300 -0.015 0.000 1.381 292 P CA -0.163 62.917 63.100 -0.033 0.000 0.940 292 P CB 0.422 32.093 31.700 -0.048 0.000 1.435 293 N N 0.537 119.254 118.700 0.027 0.000 2.314 293 N HA 0.072 4.831 4.740 0.032 0.000 0.200 293 N C 0.520 176.024 175.510 -0.010 0.000 1.135 293 N CA -0.023 53.062 53.050 0.059 0.000 0.835 293 N CB 0.154 38.775 38.487 0.223 0.000 0.989 293 N HN 0.236 nan 8.380 nan 0.000 0.478 294 R N 1.868 122.316 120.500 -0.087 0.000 2.537 294 R HA 0.105 4.464 4.340 0.032 0.000 0.280 294 R C 0.719 176.986 176.300 -0.055 0.000 1.058 294 R CA 0.241 56.259 56.100 -0.137 0.000 1.057 294 R CB 0.593 30.665 30.300 -0.381 0.000 0.973 294 R HN 0.169 nan 8.270 nan 0.000 0.438 295 R N 1.015 121.515 120.500 0.001 0.000 2.807 295 R HA 0.379 4.738 4.340 0.032 0.000 0.276 295 R C -1.101 175.218 176.300 0.031 0.000 0.979 295 R CA -0.767 55.348 56.100 0.025 0.000 0.928 295 R CB 1.300 31.611 30.300 0.018 0.000 1.191 295 R HN 0.329 nan 8.270 nan 0.000 0.471 296 T N 2.612 117.176 114.554 0.017 0.000 2.817 296 T HA 0.446 4.815 4.350 0.032 0.000 0.293 296 T C -0.143 174.417 174.700 -0.234 0.000 0.964 296 T CA -0.443 61.620 62.100 -0.063 0.000 1.085 296 T CB 0.630 69.516 68.868 0.030 0.000 0.921 296 T HN 0.362 nan 8.240 nan 0.000 0.502 297 R N 2.032 122.256 120.500 -0.460 0.000 2.808 297 R HA 0.733 5.092 4.340 0.032 0.000 0.272 297 R C -1.262 174.667 176.300 -0.618 0.000 0.995 297 R CA -0.997 54.772 56.100 -0.553 0.000 0.917 297 R CB 1.797 31.695 30.300 -0.670 0.000 1.217 297 R HN 0.414 nan 8.270 nan 0.000 0.471 298 L N 1.725 122.680 121.223 -0.446 0.000 2.386 298 L HA 0.516 4.875 4.340 0.032 0.000 0.271 298 L C -0.722 176.024 176.870 -0.207 0.000 0.993 298 L CA -0.766 53.784 54.840 -0.483 0.000 0.819 298 L CB 2.086 43.556 42.059 -0.981 0.000 1.294 298 L HN 0.672 nan 8.230 nan 0.000 0.414 299 Q N 1.684 121.456 119.800 -0.047 0.000 2.391 299 Q HA 0.403 4.762 4.340 0.032 0.000 0.279 299 Q C -1.462 174.629 176.000 0.151 0.000 1.028 299 Q CA -1.119 54.794 55.803 0.184 0.000 0.836 299 Q CB 2.692 31.586 28.738 0.261 0.000 1.414 299 Q HN 0.457 nan 8.270 nan 0.000 0.397 300 K N 1.423 121.958 120.400 0.226 0.000 2.448 300 K HA 0.192 4.531 4.320 0.032 0.000 0.278 300 K C -0.726 175.772 176.600 -0.170 0.000 1.009 300 K CA -0.266 56.019 56.287 -0.003 0.000 0.995 300 K CB 0.762 33.152 32.500 -0.183 0.000 0.917 300 K HN 0.496 nan 8.250 nan 0.000 0.481 301 V N 5.447 125.207 119.914 -0.256 0.000 2.530 301 V HA 0.133 4.272 4.120 0.032 0.000 0.282 301 V C -0.603 175.035 176.094 -0.760 0.000 1.048 301 V CA -0.307 61.745 62.300 -0.414 0.000 0.997 301 V CB 0.224 31.782 31.823 -0.442 0.000 0.987 301 V HN 0.591 nan 8.190 nan 0.000 0.477 302 Y N 2.251 122.225 120.300 -0.543 0.000 2.420 302 Y HA 0.475 5.042 4.550 0.029 0.000 0.334 302 Y C -0.280 175.189 175.900 -0.718 0.000 1.094 302 Y CA -0.566 57.251 58.100 -0.472 0.000 1.126 302 Y CB 1.449 39.724 38.460 -0.307 0.000 1.217 302 Y HN 0.606 nan 8.280 nan 0.000 0.462 303 W N 3.369 124.581 121.300 -0.146 0.000 2.349 303 W HA 0.371 5.049 4.660 0.031 0.000 0.309 303 W C -0.228 176.202 176.519 -0.149 0.000 1.083 303 W CA -0.673 56.514 57.345 -0.263 0.000 1.224 303 W CB 0.588 29.825 29.460 -0.372 0.000 1.256 303 W HN 0.429 nan 8.180 nan 0.000 0.461 304 N N 1.530 120.239 118.700 0.015 0.000 2.415 304 N HA 0.058 4.817 4.740 0.032 0.000 0.248 304 N C 1.101 176.659 175.510 0.080 0.000 1.271 304 N CA 0.430 53.483 53.050 0.004 0.000 0.913 304 N CB 1.044 39.498 38.487 -0.055 0.000 1.129 304 N HN 0.620 nan 8.380 nan 0.000 0.444 305 A N 1.107 123.961 122.820 0.057 0.000 1.978 305 A HA -0.217 4.122 4.320 0.032 0.000 0.220 305 A C 1.292 178.919 177.584 0.071 0.000 1.170 305 A CA 1.939 54.017 52.037 0.069 0.000 0.636 305 A CB -0.418 18.610 19.000 0.047 0.000 0.810 305 A HN 0.796 nan 8.150 nan 0.000 0.448 306 D N -2.104 118.333 120.400 0.061 0.000 2.363 306 D HA 0.259 4.918 4.640 0.032 0.000 0.226 306 D C 1.171 177.541 176.300 0.116 0.000 1.020 306 D CA 0.999 55.041 54.000 0.069 0.000 0.892 306 D CB -0.647 40.182 40.800 0.049 0.000 0.900 306 D HN 0.815 nan 8.370 nan 0.000 0.531 307 G N -0.059 108.834 108.800 0.156 0.000 2.199 307 G HA2 -0.274 3.705 3.960 0.032 0.000 0.254 307 G HA3 -0.274 3.705 3.960 0.032 0.000 0.254 307 G C 0.499 175.600 174.900 0.335 0.000 0.982 307 G CA 0.529 45.781 45.100 0.253 0.000 0.632 307 G HN 0.814 nan 8.290 nan 0.000 0.529 308 T N 0.248 114.899 114.554 0.161 0.000 2.904 308 T HA 0.643 5.012 4.350 0.032 0.000 0.290 308 T C -2.113 172.384 174.700 -0.337 0.000 1.018 308 T CA -1.298 60.722 62.100 -0.133 0.000 1.075 308 T CB 2.526 71.318 68.868 -0.127 0.000 0.986 308 T HN 0.194 nan 8.240 nan 0.000 0.523 309 P HA 0.246 nan 4.420 nan 0.000 0.275 309 P C -0.825 175.752 177.300 -1.205 0.000 1.228 309 P CA -0.512 61.706 63.100 -1.471 0.000 0.786 309 P CB 0.510 31.134 31.700 -1.793 0.000 0.927 310 N N 2.014 120.053 118.700 -1.101 0.000 2.483 310 N HA 0.229 4.988 4.740 0.032 0.000 0.267 310 N C -0.261 174.834 175.510 -0.692 0.000 0.998 310 N CA -0.442 52.164 53.050 -0.740 0.000 0.918 310 N CB 0.251 38.499 38.487 -0.397 0.000 1.215 310 N HN 0.100 nan 8.380 nan 0.000 0.500 311 F N 1.677 121.465 119.950 -0.271 0.000 2.776 311 F HA 0.286 4.832 4.527 0.031 0.000 0.300 311 F C 2.007 177.779 175.800 -0.047 0.000 1.116 311 F CA 0.341 58.174 58.000 -0.279 0.000 1.375 311 F CB -0.462 38.226 39.000 -0.521 0.000 1.109 311 F HN 0.637 nan 8.300 nan 0.000 0.585 312 G N 1.997 110.841 108.800 0.074 0.000 2.583 312 G HA2 -0.330 3.649 3.960 0.032 0.000 0.292 312 G HA3 -0.330 3.649 3.960 0.032 0.000 0.292 312 G C 0.005 174.980 174.900 0.126 0.000 1.203 312 G CA 0.281 45.411 45.100 0.049 0.000 0.987 312 G HN 0.535 nan 8.290 nan 0.000 0.554 313 I N -1.306 119.296 120.570 0.052 0.000 2.785 313 I HA 0.698 4.887 4.170 0.032 0.000 0.302 313 I C -2.574 173.480 176.117 -0.106 0.000 1.069 313 I CA -2.923 58.286 61.300 -0.151 0.000 1.045 313 I CB 2.535 40.402 38.000 -0.221 0.000 1.236 313 I HN 0.390 nan 8.210 nan 0.000 0.429 314 P HA 0.046 nan 4.420 nan 0.000 0.266 314 P C 0.015 177.297 177.300 -0.029 0.000 1.215 314 P CA 0.039 63.041 63.100 -0.164 0.000 0.763 314 P CB 0.730 32.214 31.700 -0.359 0.000 0.806 315 V N 1.355 121.334 119.914 0.108 0.000 3.133 315 V HA 0.620 4.759 4.120 0.032 0.000 0.305 315 V C 0.520 176.637 176.094 0.038 0.000 1.084 315 V CA -1.053 61.281 62.300 0.056 0.000 1.089 315 V CB 0.060 31.942 31.823 0.098 0.000 1.073 315 V HN 0.648 nan 8.190 nan 0.000 0.477 316 A N 1.776 124.602 122.820 0.011 0.000 2.483 316 A HA 0.260 4.599 4.320 0.032 0.000 0.238 316 A C 0.310 177.920 177.584 0.043 0.000 1.070 316 A CA -0.110 51.935 52.037 0.014 0.000 0.770 316 A CB -0.506 18.499 19.000 0.008 0.000 1.008 316 A HN 1.019 nan 8.150 nan 0.000 0.497 317 D N 0.121 120.547 120.400 0.043 0.000 2.406 317 D HA 0.423 5.082 4.640 0.032 0.000 0.234 317 D C 1.120 177.455 176.300 0.057 0.000 1.196 317 D CA 2.041 56.071 54.000 0.050 0.000 0.881 317 D CB 0.464 41.294 40.800 0.049 0.000 1.205 317 D HN 1.210 nan 8.370 nan 0.000 0.453 318 G N -0.568 108.268 108.800 0.059 0.000 2.466 318 G HA2 -0.178 3.801 3.960 0.032 0.000 0.218 318 G HA3 -0.178 3.801 3.960 0.032 0.000 0.218 318 G C -0.567 174.379 174.900 0.076 0.000 1.237 318 G CA -0.271 44.869 45.100 0.065 0.000 0.954 318 G HN 0.561 nan 8.290 nan 0.000 0.580 319 V N 2.090 122.052 119.914 0.079 0.000 2.686 319 V HA 0.493 4.632 4.120 0.032 0.000 0.295 319 V C 1.482 177.629 176.094 0.089 0.000 1.055 319 V CA 0.441 62.789 62.300 0.081 0.000 1.050 319 V CB 0.922 32.790 31.823 0.076 0.000 0.984 319 V HN 1.394 nan 8.190 nan 0.000 0.482 320 T N 3.795 118.405 114.554 0.093 0.000 2.899 320 T HA 0.395 4.764 4.350 0.032 0.000 0.295 320 T C -2.118 172.631 174.700 0.083 0.000 1.033 320 T CA -1.257 60.908 62.100 0.107 0.000 1.084 320 T CB 1.127 70.084 68.868 0.149 0.000 0.979 320 T HN 0.606 nan 8.240 nan 0.000 0.532 321 P HA 0.450 nan 4.420 nan 0.000 0.278 321 P C -0.410 176.918 177.300 0.046 0.000 1.258 321 P CA -0.621 62.520 63.100 0.069 0.000 0.811 321 P CB 0.999 32.717 31.700 0.029 0.000 1.063 322 V N -1.528 118.393 119.914 0.011 0.000 3.155 322 V HA 0.717 4.856 4.120 0.032 0.000 0.313 322 V C -0.351 175.652 176.094 -0.153 0.000 1.162 322 V CA -1.224 61.025 62.300 -0.087 0.000 1.048 322 V CB 1.983 33.681 31.823 -0.209 0.000 1.092 322 V HN 0.401 nan 8.190 nan 0.000 0.447 323 R N 0.545 120.934 120.500 -0.185 0.000 2.637 323 R HA 0.678 5.038 4.340 0.032 0.000 0.291 323 R C -1.863 174.406 176.300 -0.052 0.000 0.963 323 R CA -0.349 55.723 56.100 -0.046 0.000 0.901 323 R CB 2.150 32.397 30.300 -0.088 0.000 1.160 323 R HN 0.679 nan 8.270 nan 0.000 0.457 324 F N 1.002 121.194 119.950 0.402 0.000 2.427 324 F HA 0.280 4.802 4.527 -0.008 0.000 0.348 324 F C 0.500 176.502 175.800 0.336 0.000 1.125 324 F CA -0.569 57.638 58.000 0.345 0.000 0.989 324 F CB 1.909 41.007 39.000 0.163 0.000 1.165 324 F HN 0.449 nan 8.300 nan 0.000 0.442 325 S N 0.950 116.876 115.700 0.377 0.000 2.651 325 S HA 0.602 5.091 4.470 0.032 0.000 0.291 325 S C -0.136 174.652 174.600 0.313 0.000 1.141 325 S CA -0.881 57.325 58.200 0.011 0.000 1.027 325 S CB 1.714 64.691 63.200 -0.372 0.000 1.043 325 S HN 0.553 nan 8.310 nan 0.000 0.530 326 S N 0.584 116.384 115.700 0.166 0.000 2.565 326 S HA 0.190 4.679 4.470 0.032 0.000 0.276 326 S C 0.686 175.348 174.600 0.102 0.000 1.326 326 S CA -0.537 57.720 58.200 0.096 0.000 1.045 326 S CB 0.035 63.258 63.200 0.040 0.000 0.918 326 S HN 0.790 nan 8.310 nan 0.000 0.505 327 Y N 5.221 125.453 120.300 -0.114 0.000 2.097 327 Y HA -0.187 4.380 4.550 0.029 0.000 0.282 327 Y C 2.041 177.937 175.900 -0.007 0.000 1.152 327 Y CA 2.627 60.720 58.100 -0.012 0.000 1.136 327 Y CB -0.279 38.070 38.460 -0.185 0.000 0.975 327 Y HN 0.873 nan 8.280 nan 0.000 0.498 328 N N -1.696 117.081 118.700 0.128 0.000 2.422 328 N HA -0.098 4.661 4.740 0.032 0.000 0.181 328 N C -0.884 174.322 175.510 -0.507 0.000 1.080 328 N CA 0.679 53.652 53.050 -0.128 0.000 0.893 328 N CB -0.564 37.912 38.487 -0.019 0.000 0.973 328 N HN 0.410 nan 8.380 nan 0.000 0.456 329 Y N -0.081 120.198 120.300 -0.035 0.000 2.662 329 Y HA 0.425 4.992 4.550 0.029 0.000 0.358 329 Y C -1.861 173.978 175.900 -0.101 0.000 1.041 329 Y CA -2.075 55.979 58.100 -0.077 0.000 1.184 329 Y CB 2.091 40.481 38.460 -0.115 0.000 1.114 329 Y HN -0.055 nan 8.280 nan 0.000 0.650 330 P HA -0.096 nan 4.420 nan 0.000 0.225 330 P C 0.623 177.858 177.300 -0.110 0.000 1.148 330 P CA 1.434 64.493 63.100 -0.067 0.000 0.779 330 P CB 0.463 32.107 31.700 -0.094 0.000 0.780 331 D N -1.314 119.062 120.400 -0.040 0.000 2.350 331 D HA 0.041 4.700 4.640 0.032 0.000 0.213 331 D C 0.654 176.948 176.300 -0.010 0.000 1.031 331 D CA 0.405 54.408 54.000 0.005 0.000 0.861 331 D CB 0.091 40.932 40.800 0.069 0.000 0.926 331 D HN 0.227 nan 8.370 nan 0.000 0.520 332 R N 0.326 120.783 120.500 -0.071 0.000 2.312 332 R HA 0.402 4.761 4.340 0.032 0.000 0.311 332 R C -0.754 175.468 176.300 -0.130 0.000 1.004 332 R CA -0.455 55.627 56.100 -0.031 0.000 0.902 332 R CB 0.995 31.265 30.300 -0.050 0.000 1.073 332 R HN -0.061 nan 8.270 nan 0.000 0.457 333 Y N 1.574 121.932 120.300 0.096 0.000 2.446 333 Y HA 0.358 4.924 4.550 0.027 0.000 0.338 333 Y C 0.717 176.702 175.900 0.142 0.000 1.055 333 Y CA -0.991 57.198 58.100 0.149 0.000 1.101 333 Y CB 1.295 39.818 38.460 0.105 0.000 1.221 333 Y HN 0.352 nan 8.280 nan 0.000 0.460 334 I N 4.388 125.157 120.570 0.332 0.000 2.662 334 I HA 0.069 4.258 4.170 0.032 0.000 0.285 334 I C -0.197 176.125 176.117 0.341 0.000 1.161 334 I CA 0.434 61.858 61.300 0.207 0.000 1.415 334 I CB 0.027 38.022 38.000 -0.008 0.000 1.385 334 I HN 0.616 nan 8.210 nan 0.000 0.552 335 R N 4.410 125.064 120.500 0.256 0.000 2.739 335 R HA 0.559 4.918 4.340 0.032 0.000 0.271 335 R C -1.216 175.225 176.300 0.235 0.000 1.010 335 R CA -1.070 55.180 56.100 0.249 0.000 0.897 335 R CB 0.803 31.163 30.300 0.101 0.000 1.236 335 R HN 0.615 nan 8.270 nan 0.000 0.466 336 H N -1.002 118.188 119.070 0.200 0.000 2.472 336 H HA 0.644 5.218 4.556 0.029 0.000 0.338 336 H C -1.380 173.997 175.328 0.082 0.000 1.133 336 H CA -0.806 55.311 56.048 0.115 0.000 1.216 336 H CB 1.772 31.599 29.762 0.108 0.000 1.497 336 H HN 0.669 nan 8.280 nan 0.000 0.500 337 W N 4.238 125.514 121.300 -0.040 0.000 3.042 337 W HA 0.224 4.901 4.660 0.029 0.000 0.337 337 W C -1.026 175.449 176.519 -0.073 0.000 1.086 337 W CA -0.660 56.621 57.345 -0.107 0.000 1.236 337 W CB 1.362 30.763 29.460 -0.098 0.000 1.381 337 W HN 0.936 nan 8.180 nan 0.000 0.472 338 D N 5.831 125.919 120.400 -0.520 0.000 2.751 338 D HA -0.298 4.361 4.640 0.032 0.000 0.233 338 D C 0.547 176.943 176.300 0.160 0.000 1.149 338 D CA 1.983 55.878 54.000 -0.175 0.000 0.682 338 D CB -1.534 39.338 40.800 0.120 0.000 1.068 338 D HN 0.565 nan 8.370 nan 0.000 0.429 339 F N -3.803 116.219 119.950 0.120 0.000 2.825 339 F HA -0.335 4.209 4.527 0.029 0.000 0.358 339 F C 1.224 177.167 175.800 0.239 0.000 0.639 339 F CA 1.059 59.174 58.000 0.192 0.000 1.153 339 F CB -1.393 37.725 39.000 0.195 0.000 1.610 339 F HN 0.108 nan 8.300 nan 0.000 0.305 340 R N 1.832 122.367 120.500 0.058 0.000 2.308 340 R HA 0.743 5.102 4.340 0.032 0.000 0.305 340 R C -0.212 176.000 176.300 -0.147 0.000 1.053 340 R CA 0.282 56.090 56.100 -0.487 0.000 0.957 340 R CB 0.961 30.801 30.300 -0.768 0.000 1.022 340 R HN 0.195 nan 8.270 nan 0.000 0.461 341 A N 5.419 128.138 122.820 -0.168 0.000 2.363 341 A HA 0.584 4.923 4.320 0.032 0.000 0.270 341 A C -0.386 177.167 177.584 -0.051 0.000 1.121 341 A CA -0.455 51.568 52.037 -0.023 0.000 0.800 341 A CB 0.209 19.188 19.000 -0.035 0.000 1.052 341 A HN 0.917 nan 8.150 nan 0.000 0.493 342 R N 1.366 121.874 120.500 0.012 0.000 2.831 342 R HA 0.757 5.116 4.340 0.032 0.000 0.266 342 R C -1.017 175.304 176.300 0.035 0.000 1.051 342 R CA -0.819 55.286 56.100 0.008 0.000 0.943 342 R CB 1.002 31.293 30.300 -0.015 0.000 1.228 342 R HN 0.781 nan 8.270 nan 0.000 0.467 343 I N -1.821 118.755 120.570 0.009 0.000 2.437 343 I HA 0.666 4.855 4.170 0.032 0.000 0.298 343 I C -0.752 175.341 176.117 -0.040 0.000 0.984 343 I CA -0.488 60.813 61.300 0.000 0.000 1.214 343 I CB 1.857 39.813 38.000 -0.073 0.000 1.365 343 I HN 0.827 nan 8.210 nan 0.000 0.469 344 E N 3.952 124.163 120.200 0.018 0.000 2.363 344 E HA 0.693 5.062 4.350 0.032 0.000 0.281 344 E C -1.559 175.085 176.600 0.073 0.000 0.953 344 E CA -0.839 55.560 56.400 -0.002 0.000 0.778 344 E CB 2.173 31.861 29.700 -0.019 0.000 1.220 344 E HN 0.956 nan 8.360 nan 0.000 0.431 345 A N 2.873 125.718 122.820 0.043 0.000 2.264 345 A HA 0.525 4.864 4.320 0.032 0.000 0.304 345 A C -0.201 177.419 177.584 0.059 0.000 1.100 345 A CA -0.227 51.868 52.037 0.097 0.000 0.839 345 A CB 0.309 19.347 19.000 0.064 0.000 1.121 345 A HN 0.824 nan 8.150 nan 0.000 0.496 346 N N -0.809 117.936 118.700 0.076 0.000 2.696 346 N HA -0.124 4.635 4.740 0.032 0.000 0.256 346 N C -0.500 174.997 175.510 -0.021 0.000 1.031 346 N CA 0.924 53.986 53.050 0.019 0.000 0.730 346 N CB -1.609 36.883 38.487 0.008 0.000 0.894 346 N HN 0.483 nan 8.380 nan 0.000 0.544 347 V N 0.667 120.560 119.914 -0.036 0.000 2.403 347 V HA 0.012 4.151 4.120 0.032 0.000 0.265 347 V C 1.808 177.846 176.094 -0.093 0.000 1.034 347 V CA 0.391 62.652 62.300 -0.066 0.000 1.036 347 V CB 0.779 32.546 31.823 -0.094 0.000 1.032 347 V HN 0.409 nan 8.190 nan 0.000 0.478 348 T N 3.304 117.820 114.554 -0.064 0.000 2.812 348 T HA -0.093 4.276 4.350 0.032 0.000 0.264 348 T C 1.212 175.862 174.700 -0.082 0.000 1.042 348 T CA 1.033 63.091 62.100 -0.069 0.000 1.140 348 T CB -0.195 68.650 68.868 -0.039 0.000 0.870 348 T HN 0.566 nan 8.240 nan 0.000 0.445 349 N N 1.878 120.545 118.700 -0.054 0.000 2.807 349 N HA 0.162 4.921 4.740 0.032 0.000 0.259 349 N C 0.772 176.196 175.510 -0.143 0.000 1.149 349 N CA -0.232 52.767 53.050 -0.084 0.000 1.042 349 N CB 0.193 38.652 38.487 -0.047 0.000 1.367 349 N HN 0.046 nan 8.380 nan 0.000 0.516 350 L N 3.234 124.353 121.223 -0.173 0.000 2.043 350 L HA -0.143 4.217 4.340 0.032 0.000 0.212 350 L C 1.940 178.654 176.870 -0.260 0.000 1.075 350 L CA 2.065 56.762 54.840 -0.237 0.000 0.752 350 L CB -0.669 41.241 42.059 -0.248 0.000 0.891 350 L HN 0.520 nan 8.230 nan 0.000 0.432 351 A N -1.191 121.496 122.820 -0.221 0.000 2.070 351 A HA -0.204 4.135 4.320 0.032 0.000 0.220 351 A C 1.838 179.251 177.584 -0.284 0.000 1.159 351 A CA 1.616 53.514 52.037 -0.231 0.000 0.656 351 A CB -0.787 18.103 19.000 -0.184 0.000 0.800 351 A HN 0.562 nan 8.150 nan 0.000 0.453 352 D N 0.038 120.243 120.400 -0.324 0.000 2.309 352 D HA -0.085 4.574 4.640 0.032 0.000 0.212 352 D C 1.750 177.833 176.300 -0.361 0.000 0.968 352 D CA 1.513 55.183 54.000 -0.550 0.000 0.882 352 D CB -0.089 40.390 40.800 -0.534 0.000 0.918 352 D HN 0.611 nan 8.370 nan 0.000 0.503 353 S N -1.202 114.340 115.700 -0.264 0.000 2.602 353 S HA 0.202 4.691 4.470 0.032 0.000 0.240 353 S C 0.419 174.932 174.600 -0.145 0.000 0.992 353 S CA -0.600 57.550 58.200 -0.084 0.000 0.971 353 S CB 0.433 63.579 63.200 -0.090 0.000 0.855 353 S HN 0.003 nan 8.310 nan 0.000 0.481 354 Q N 0.466 119.999 119.800 -0.444 0.000 2.333 354 Q HA 0.681 5.040 4.340 0.032 0.000 0.267 354 Q C -1.762 173.856 176.000 -0.636 0.000 1.012 354 Q CA -0.480 55.112 55.803 -0.351 0.000 0.824 354 Q CB 1.725 30.303 28.738 -0.267 0.000 1.290 354 Q HN 0.461 nan 8.270 nan 0.000 0.449 355 F N 0.754 120.762 119.950 0.097 0.000 2.591 355 F HA 0.448 4.997 4.527 0.037 0.000 0.309 355 F C -0.473 175.422 175.800 0.157 0.000 1.098 355 F CA -1.043 57.051 58.000 0.157 0.000 0.937 355 F CB 1.725 40.879 39.000 0.256 0.000 1.250 355 F HN 0.407 nan 8.300 nan 0.000 0.447 356 R N 1.125 121.811 120.500 0.310 0.000 2.460 356 R HA 0.819 5.178 4.340 0.032 0.000 0.303 356 R C -1.758 174.720 176.300 0.296 0.000 0.968 356 R CA -0.838 55.413 56.100 0.252 0.000 0.889 356 R CB 1.510 31.907 30.300 0.161 0.000 1.123 356 R HN 0.404 nan 8.270 nan 0.000 0.455 357 V N 4.454 124.542 119.914 0.290 0.000 2.427 357 V HA 0.229 4.368 4.120 0.032 0.000 0.268 357 V C 0.540 176.775 176.094 0.235 0.000 1.046 357 V CA -0.355 62.122 62.300 0.295 0.000 0.970 357 V CB 0.645 32.665 31.823 0.327 0.000 1.001 357 V HN 0.679 nan 8.190 nan 0.000 0.476 358 V N 1.965 122.025 119.914 0.243 0.000 3.046 358 V HA 0.653 4.792 4.120 0.032 0.000 0.316 358 V C 0.170 176.367 176.094 0.173 0.000 1.104 358 V CA -0.770 61.655 62.300 0.208 0.000 1.006 358 V CB 1.799 33.772 31.823 0.250 0.000 1.058 358 V HN 0.678 nan 8.190 nan 0.000 0.440 359 T N 2.569 117.201 114.554 0.130 0.000 2.905 359 T HA 0.307 4.676 4.350 0.032 0.000 0.299 359 T C 0.787 175.527 174.700 0.067 0.000 1.024 359 T CA 0.879 63.031 62.100 0.088 0.000 1.151 359 T CB 0.143 69.048 68.868 0.062 0.000 0.987 359 T HN 1.438 nan 8.240 nan 0.000 0.535 360 G N 2.363 111.184 108.800 0.035 0.000 2.321 360 G HA2 0.159 4.138 3.960 0.032 0.000 0.237 360 G HA3 0.159 4.138 3.960 0.032 0.000 0.237 360 G C 1.108 175.957 174.900 -0.084 0.000 1.282 360 G CA -0.634 44.453 45.100 -0.022 0.000 0.886 360 G HN 0.842 nan 8.290 nan 0.000 0.528 361 L N 1.992 123.139 121.223 -0.126 0.000 2.191 361 L HA -0.092 4.267 4.340 0.032 0.000 0.212 361 L C 2.756 179.530 176.870 -0.160 0.000 1.103 361 L CA 1.420 56.173 54.840 -0.146 0.000 0.769 361 L CB -0.145 41.798 42.059 -0.194 0.000 0.908 361 L HN 0.643 nan 8.230 nan 0.000 0.438 362 A N -0.385 122.281 122.820 -0.257 0.000 2.379 362 A HA 0.453 4.792 4.320 0.032 0.000 0.236 362 A C 1.345 178.689 177.584 -0.400 0.000 1.272 362 A CA 0.462 52.282 52.037 -0.360 0.000 0.886 362 A CB -0.425 18.226 19.000 -0.582 0.000 0.962 362 A HN 0.440 nan 8.150 nan 0.000 0.504 363 G N -0.422 108.223 108.800 -0.259 0.000 2.564 363 G HA2 -0.139 3.840 3.960 0.032 0.000 0.273 363 G HA3 -0.139 3.840 3.960 0.032 0.000 0.273 363 G C 0.684 175.472 174.900 -0.187 0.000 1.242 363 G CA 0.295 45.293 45.100 -0.170 0.000 0.951 363 G HN 1.388 nan 8.290 nan 0.000 0.564 364 S N -0.986 114.655 115.700 -0.098 0.000 3.533 364 S HA 0.061 4.551 4.470 0.032 0.000 0.347 364 S C 2.626 177.214 174.600 -0.020 0.000 1.101 364 S CA 2.096 60.269 58.200 -0.045 0.000 1.009 364 S CB -1.489 61.701 63.200 -0.016 0.000 0.916 364 S HN 2.908 nan 8.310 nan 0.000 0.496 365 G N -0.344 108.446 108.800 -0.017 0.000 2.159 365 G HA2 -0.323 3.656 3.960 0.032 0.000 0.256 365 G HA3 -0.323 3.656 3.960 0.032 0.000 0.256 365 G C 0.230 175.147 174.900 0.029 0.000 0.977 365 G CA 0.905 46.014 45.100 0.015 0.000 0.652 365 G HN 1.579 nan 8.290 nan 0.000 0.531 366 T N -0.806 113.742 114.554 -0.009 0.000 2.732 366 T HA 0.679 5.048 4.350 0.032 0.000 0.287 366 T C 0.758 175.500 174.700 0.069 0.000 0.993 366 T CA 0.122 62.236 62.100 0.023 0.000 0.966 366 T CB 1.657 70.471 68.868 -0.090 0.000 1.047 366 T HN 1.380 nan 8.240 nan 0.000 0.527 367 I N -2.689 117.968 120.570 0.146 0.000 2.934 367 I HA 0.795 4.984 4.170 0.032 0.000 0.306 367 I C -0.679 175.575 176.117 0.229 0.000 1.110 367 I CA -1.132 60.280 61.300 0.187 0.000 1.019 367 I CB 2.457 40.605 38.000 0.246 0.000 1.227 367 I HN 0.564 nan 8.210 nan 0.000 0.434 368 S N 3.104 118.939 115.700 0.225 0.000 2.634 368 S HA 0.714 5.203 4.470 0.032 0.000 0.296 368 S C -0.731 174.062 174.600 0.322 0.000 1.104 368 S CA -0.739 57.627 58.200 0.277 0.000 0.920 368 S CB 1.978 65.282 63.200 0.173 0.000 1.111 368 S HN 0.499 nan 8.310 nan 0.000 0.493 369 L N 1.996 123.422 121.223 0.337 0.000 2.324 369 L HA 0.471 4.831 4.340 0.032 0.000 0.274 369 L C -0.012 177.105 176.870 0.412 0.000 1.012 369 L CA -0.261 54.732 54.840 0.255 0.000 0.859 369 L CB 1.171 43.143 42.059 -0.146 0.000 1.224 369 L HN 0.632 nan 8.230 nan 0.000 0.429 370 E N 2.263 122.676 120.200 0.355 0.000 2.259 370 E HA 0.173 4.542 4.350 0.032 0.000 0.281 370 E C -0.203 176.512 176.600 0.191 0.000 1.027 370 E CA -0.341 56.086 56.400 0.044 0.000 0.838 370 E CB 1.496 31.134 29.700 -0.104 0.000 1.066 370 E HN 0.466 nan 8.360 nan 0.000 0.401 371 S N 3.020 118.800 115.700 0.134 0.000 2.552 371 S HA 0.073 4.562 4.470 0.032 0.000 0.289 371 S C 0.989 175.541 174.600 -0.079 0.000 1.304 371 S CA 0.371 58.579 58.200 0.013 0.000 1.063 371 S CB 0.953 64.193 63.200 0.067 0.000 0.848 371 S HN 0.626 nan 8.310 nan 0.000 0.499 372 A N 4.699 127.405 122.820 -0.190 0.000 1.929 372 A HA -0.072 4.267 4.320 0.032 0.000 0.216 372 A C 1.822 179.326 177.584 -0.134 0.000 1.176 372 A CA 1.464 53.421 52.037 -0.134 0.000 0.628 372 A CB -0.607 18.297 19.000 -0.161 0.000 0.816 372 A HN 0.957 nan 8.150 nan 0.000 0.444 373 N N -2.022 116.601 118.700 -0.129 0.000 2.422 373 N HA 0.015 4.774 4.740 0.032 0.000 0.181 373 N C -0.523 174.709 175.510 -0.463 0.000 1.080 373 N CA 0.397 53.307 53.050 -0.234 0.000 0.893 373 N CB -0.312 38.047 38.487 -0.212 0.000 0.973 373 N HN 0.457 nan 8.380 nan 0.000 0.456 374 Y N 0.640 120.810 120.300 -0.218 0.000 2.658 374 Y HA 0.490 5.058 4.550 0.030 0.000 0.362 374 Y C -2.425 173.364 175.900 -0.186 0.000 1.017 374 Y CA -2.602 55.279 58.100 -0.366 0.000 1.134 374 Y CB 1.225 39.215 38.460 -0.784 0.000 1.144 374 Y HN -0.089 nan 8.280 nan 0.000 0.655 375 P HA 0.057 nan 4.420 nan 0.000 0.265 375 P C 1.025 178.387 177.300 0.104 0.000 1.187 375 P CA 1.669 64.768 63.100 -0.002 0.000 0.766 375 P CB 0.794 32.485 31.700 -0.014 0.000 0.820 376 G N 0.420 109.222 108.800 0.003 0.000 2.205 376 G HA2 -0.250 3.729 3.960 0.032 0.000 0.261 376 G HA3 -0.250 3.729 3.960 0.032 0.000 0.261 376 G C -0.318 174.650 174.900 0.113 0.000 0.980 376 G CA -0.212 44.939 45.100 0.084 0.000 0.632 376 G HN 0.409 nan 8.290 nan 0.000 0.533 377 Y N -0.504 119.686 120.300 -0.184 0.000 2.457 377 Y HA 0.779 5.346 4.550 0.029 0.000 0.333 377 Y C 0.242 176.023 175.900 -0.198 0.000 1.119 377 Y CA -1.648 56.442 58.100 -0.018 0.000 1.143 377 Y CB 1.215 39.708 38.460 0.055 0.000 1.230 377 Y HN 0.163 nan 8.280 nan 0.000 0.469 378 Y N 0.091 120.680 120.300 0.482 0.000 2.562 378 Y HA 0.445 5.009 4.550 0.024 0.000 0.345 378 Y C -0.799 175.280 175.900 0.298 0.000 1.045 378 Y CA -1.335 57.002 58.100 0.395 0.000 1.028 378 Y CB 1.324 40.027 38.460 0.404 0.000 1.297 378 Y HN 0.319 nan 8.280 nan 0.000 0.463 379 L N 3.946 125.369 121.223 0.333 0.000 2.534 379 L HA 0.275 4.634 4.340 0.032 0.000 0.271 379 L C -0.222 176.770 176.870 0.204 0.000 1.178 379 L CA 0.295 55.227 54.840 0.153 0.000 0.907 379 L CB -0.058 41.896 42.059 -0.176 0.000 1.164 379 L HN 0.674 nan 8.230 nan 0.000 0.482 380 R N 1.264 121.853 120.500 0.149 0.000 2.774 380 R HA 0.563 4.922 4.340 0.032 0.000 0.272 380 R C -1.033 175.333 176.300 0.110 0.000 1.000 380 R CA -1.069 55.022 56.100 -0.015 0.000 0.906 380 R CB 0.894 30.923 30.300 -0.452 0.000 1.227 380 R HN 0.550 nan 8.270 nan 0.000 0.468 381 H N -0.692 118.417 119.070 0.065 0.000 2.479 381 H HA 0.698 5.270 4.556 0.028 0.000 0.335 381 H C -0.989 174.351 175.328 0.018 0.000 1.142 381 H CA -0.938 55.175 56.048 0.108 0.000 1.234 381 H CB 1.671 31.506 29.762 0.121 0.000 1.503 381 H HN 0.880 nan 8.280 nan 0.000 0.510 382 K N 1.799 122.292 120.400 0.156 0.000 2.553 382 K HA 0.315 4.654 4.320 0.032 0.000 0.250 382 K C -1.069 175.538 176.600 0.013 0.000 0.953 382 K CA -0.955 55.329 56.287 -0.005 0.000 0.800 382 K CB 0.925 33.360 32.500 -0.108 0.000 1.243 382 K HN 0.927 nan 8.250 nan 0.000 0.435 383 N N 2.002 120.607 118.700 -0.159 0.000 2.708 383 N HA -0.280 4.479 4.740 0.032 0.000 0.249 383 N C -1.003 174.414 175.510 -0.155 0.000 1.097 383 N CA 1.153 54.054 53.050 -0.248 0.000 0.710 383 N CB -1.409 37.039 38.487 -0.065 0.000 1.032 383 N HN 0.814 nan 8.380 nan 0.000 0.551 384 Y N -3.653 116.668 120.300 0.035 0.000 4.881 384 Y HA -0.310 4.257 4.550 0.029 0.000 0.241 384 Y C 0.365 176.315 175.900 0.083 0.000 0.985 384 Y CA 1.020 59.107 58.100 -0.022 0.000 1.976 384 Y CB -2.237 36.149 38.460 -0.124 0.000 1.528 384 Y HN 0.410 nan 8.280 nan 0.000 0.581 385 E N 0.045 120.413 120.200 0.281 0.000 2.277 385 E HA 0.578 4.947 4.350 0.032 0.000 0.274 385 E C -0.374 176.430 176.600 0.339 0.000 1.022 385 E CA -0.866 55.704 56.400 0.283 0.000 0.853 385 E CB 2.084 32.015 29.700 0.386 0.000 1.086 385 E HN -0.031 nan 8.360 nan 0.000 0.397 386 V N 2.931 122.931 119.914 0.144 0.000 2.394 386 V HA 0.318 4.457 4.120 0.032 0.000 0.282 386 V C -0.898 175.181 176.094 -0.025 0.000 1.031 386 V CA -0.523 61.865 62.300 0.147 0.000 0.881 386 V CB 0.155 32.019 31.823 0.069 0.000 0.982 386 V HN 0.605 nan 8.190 nan 0.000 0.451 387 W N 2.339 123.701 121.300 0.103 0.000 2.975 387 W HA 0.705 5.383 4.660 0.030 0.000 0.342 387 W C -0.806 175.802 176.519 0.149 0.000 1.168 387 W CA -0.785 56.640 57.345 0.133 0.000 1.141 387 W CB 1.820 31.349 29.460 0.114 0.000 1.445 387 W HN 0.204 nan 8.180 nan 0.000 0.560 388 V N 2.366 122.557 119.914 0.462 0.000 2.328 388 V HA 0.389 4.529 4.120 0.032 0.000 0.278 388 V C -0.354 175.991 176.094 0.419 0.000 1.021 388 V CA -0.689 61.838 62.300 0.378 0.000 0.838 388 V CB 0.662 32.592 31.823 0.177 0.000 0.999 388 V HN 0.491 nan 8.190 nan 0.000 0.447 389 E N 2.983 123.416 120.200 0.388 0.000 2.367 389 E HA 0.404 4.773 4.350 0.032 0.000 0.273 389 E C -0.995 175.590 176.600 -0.027 0.000 0.903 389 E CA -1.097 55.403 56.400 0.168 0.000 0.764 389 E CB 2.959 32.773 29.700 0.189 0.000 1.252 389 E HN 0.483 nan 8.360 nan 0.000 0.446 390 K N 1.862 121.793 120.400 -0.782 0.000 2.368 390 K HA 0.061 4.400 4.320 0.032 0.000 0.282 390 K C -0.072 175.982 176.600 -0.911 0.000 1.035 390 K CA -0.328 55.326 56.287 -1.056 0.000 0.973 390 K CB 0.454 32.208 32.500 -1.243 0.000 0.957 390 K HN 0.336 nan 8.250 nan 0.000 0.474 391 N N 3.220 121.368 118.700 -0.919 0.000 2.452 391 N HA -0.086 4.673 4.740 0.032 0.000 0.266 391 N C -0.215 174.835 175.510 -0.766 0.000 1.209 391 N CA 0.033 52.235 53.050 -1.413 0.000 0.929 391 N CB 0.792 38.941 38.487 -0.564 0.000 1.063 391 N HN 0.618 nan 8.380 nan 0.000 0.472 392 D N 2.285 122.265 120.400 -0.701 0.000 2.369 392 D HA 0.159 4.818 4.640 0.032 0.000 0.211 392 D C 1.105 177.280 176.300 -0.209 0.000 1.077 392 D CA 0.376 54.173 54.000 -0.337 0.000 0.842 392 D CB -0.384 40.268 40.800 -0.246 0.000 0.947 392 D HN 0.672 nan 8.370 nan 0.000 0.509 393 G N 0.708 109.382 108.800 -0.209 0.000 2.176 393 G HA2 -0.305 3.674 3.960 0.032 0.000 0.253 393 G HA3 -0.305 3.674 3.960 0.032 0.000 0.253 393 G C 0.438 175.304 174.900 -0.057 0.000 0.979 393 G CA 0.486 45.521 45.100 -0.108 0.000 0.641 393 G HN 0.848 nan 8.290 nan 0.000 0.530 394 S N 0.043 115.719 115.700 -0.040 0.000 2.585 394 S HA 0.628 5.117 4.470 0.032 0.000 0.273 394 S C 1.496 176.114 174.600 0.030 0.000 1.339 394 S CA 0.785 58.984 58.200 -0.001 0.000 1.028 394 S CB 1.764 64.969 63.200 0.008 0.000 0.906 394 S HN 0.584 nan 8.310 nan 0.000 0.528 395 S N 2.188 117.895 115.700 0.012 0.000 2.370 395 S HA -0.110 4.379 4.470 0.032 0.000 0.226 395 S C 2.299 176.908 174.600 0.016 0.000 1.033 395 S CA 1.261 59.468 58.200 0.012 0.000 1.011 395 S CB -1.063 62.139 63.200 0.003 0.000 0.852 395 S HN 0.939 nan 8.310 nan 0.000 0.457 396 A N 0.892 123.719 122.820 0.011 0.000 1.883 396 A HA -0.133 4.206 4.320 0.032 0.000 0.217 396 A C 1.916 179.481 177.584 -0.032 0.000 1.186 396 A CA 1.657 53.685 52.037 -0.014 0.000 0.624 396 A CB -0.927 18.062 19.000 -0.018 0.000 0.822 396 A HN 0.507 nan 8.150 nan 0.000 0.444 397 F N 0.715 120.599 119.950 -0.109 0.000 2.102 397 F HA -0.144 4.403 4.527 0.032 0.000 0.298 397 F C 2.230 177.940 175.800 -0.150 0.000 1.105 397 F CA 2.158 60.079 58.000 -0.131 0.000 1.239 397 F CB -0.191 38.736 39.000 -0.123 0.000 0.991 397 F HN 0.127 nan 8.300 nan 0.000 0.474 398 K N 0.009 120.482 120.400 0.121 0.000 2.032 398 K HA -0.216 4.123 4.320 0.032 0.000 0.209 398 K C 1.779 178.305 176.600 -0.124 0.000 1.048 398 K CA 1.675 57.959 56.287 -0.004 0.000 0.927 398 K CB -0.435 32.058 32.500 -0.013 0.000 0.712 398 K HN 0.279 nan 8.250 nan 0.000 0.441 399 N N 1.279 119.938 118.700 -0.067 0.000 2.120 399 N HA -0.133 4.626 4.740 0.032 0.000 0.188 399 N C 1.209 176.645 175.510 -0.124 0.000 1.024 399 N CA 1.286 54.349 53.050 0.021 0.000 0.852 399 N CB -0.359 38.168 38.487 0.066 0.000 1.003 399 N HN 0.164 nan 8.380 nan 0.000 0.424 400 D N 0.000 120.203 120.400 -0.329 0.000 2.312 400 D HA 0.038 4.697 4.640 0.032 0.000 0.211 400 D C 0.809 176.731 176.300 -0.630 0.000 0.964 400 D CA 0.444 54.044 54.000 -0.666 0.000 0.877 400 D CB 0.036 40.377 40.800 -0.764 0.000 0.924 400 D HN 0.254 nan 8.370 nan 0.000 0.515 401 A N -0.404 122.093 122.820 -0.538 0.000 2.503 401 A HA 0.335 4.675 4.320 0.032 0.000 0.263 401 A C 0.483 177.926 177.584 -0.236 0.000 1.258 401 A CA -0.231 51.587 52.037 -0.366 0.000 0.936 401 A CB 0.499 19.209 19.000 -0.483 0.000 1.070 401 A HN -0.057 nan 8.150 nan 0.000 0.522 402 S N -0.359 115.077 115.700 -0.440 0.000 2.482 402 S HA 0.824 5.313 4.470 0.032 0.000 0.303 402 S C -1.152 173.153 174.600 -0.492 0.000 1.091 402 S CA -0.228 57.799 58.200 -0.287 0.000 1.057 402 S CB 0.923 63.954 63.200 -0.282 0.000 1.031 402 S HN 0.266 nan 8.310 nan 0.000 0.485 403 F N 0.443 120.448 119.950 0.093 0.000 2.588 403 F HA 0.434 4.975 4.527 0.023 0.000 0.310 403 F C 0.336 176.225 175.800 0.148 0.000 1.082 403 F CA -0.819 57.271 58.000 0.150 0.000 0.929 403 F CB 1.762 40.873 39.000 0.184 0.000 1.254 403 F HN 0.327 nan 8.300 nan 0.000 0.455 404 S N 1.635 117.520 115.700 0.308 0.000 2.465 404 S HA 0.323 4.813 4.470 0.032 0.000 0.279 404 S C -0.053 174.672 174.600 0.208 0.000 1.201 404 S CA -0.645 57.680 58.200 0.208 0.000 1.053 404 S CB 0.558 63.839 63.200 0.136 0.000 0.953 404 S HN 0.574 nan 8.310 nan 0.000 0.488 405 R N 3.285 123.884 120.500 0.166 0.000 2.449 405 R HA 0.155 4.514 4.340 0.032 0.000 0.296 405 R C -0.359 175.953 176.300 0.021 0.000 1.047 405 R CA 0.086 56.220 56.100 0.056 0.000 1.018 405 R CB 0.329 30.672 30.300 0.072 0.000 0.962 405 R HN 0.445 nan 8.270 nan 0.000 0.428 406 R N 2.659 123.134 120.500 -0.041 0.000 2.854 406 R HA 0.412 4.771 4.340 0.032 0.000 0.271 406 R C -0.701 175.569 176.300 -0.051 0.000 0.994 406 R CA -0.848 55.258 56.100 0.009 0.000 0.945 406 R CB 1.706 32.078 30.300 0.119 0.000 1.194 406 R HN 0.785 nan 8.270 nan 0.000 0.476 407 A N 0.832 123.637 122.820 -0.025 0.000 2.531 407 A HA 0.371 4.710 4.320 0.032 0.000 0.236 407 A C 0.756 178.286 177.584 -0.090 0.000 1.062 407 A CA 0.543 52.554 52.037 -0.044 0.000 0.760 407 A CB -0.153 18.832 19.000 -0.024 0.000 0.995 407 A HN 0.719 nan 8.150 nan 0.000 0.501 408 G N 0.226 108.955 108.800 -0.119 0.000 2.474 408 G HA2 0.309 4.288 3.960 0.032 0.000 0.233 408 G HA3 0.309 4.288 3.960 0.032 0.000 0.233 408 G C 0.717 175.487 174.900 -0.217 0.000 1.278 408 G CA -0.356 44.628 45.100 -0.194 0.000 0.861 408 G HN 0.741 nan 8.290 nan 0.000 0.567 409 L N 1.526 122.572 121.223 -0.295 0.000 2.341 409 L HA 0.092 4.451 4.340 0.032 0.000 0.214 409 L C 2.681 179.354 176.870 -0.328 0.000 1.115 409 L CA 1.104 55.759 54.840 -0.309 0.000 0.820 409 L CB -0.085 41.737 42.059 -0.395 0.000 0.944 409 L HN 0.640 nan 8.230 nan 0.000 0.452 410 A N -1.833 120.711 122.820 -0.460 0.000 2.288 410 A HA 0.068 4.407 4.320 0.032 0.000 0.216 410 A C 0.190 177.513 177.584 -0.435 0.000 1.199 410 A CA 0.164 51.839 52.037 -0.603 0.000 0.891 410 A CB 0.301 18.567 19.000 -1.222 0.000 0.923 410 A HN 0.222 nan 8.150 nan 0.000 0.500 411 D N -1.184 119.051 120.400 -0.276 0.000 2.337 411 D HA 0.210 4.869 4.640 0.032 0.000 0.238 411 D C 0.473 176.748 176.300 -0.042 0.000 1.331 411 D CA 0.156 54.132 54.000 -0.041 0.000 0.967 411 D CB 1.031 41.938 40.800 0.177 0.000 1.382 411 D HN -0.075 nan 8.370 nan 0.000 0.549 412 S N 1.856 117.535 115.700 -0.035 0.000 2.402 412 S HA -0.078 4.411 4.470 0.032 0.000 0.229 412 S C 1.853 176.460 174.600 0.012 0.000 1.021 412 S CA 1.592 59.776 58.200 -0.027 0.000 0.974 412 S CB 0.182 63.367 63.200 -0.025 0.000 0.800 412 S HN 0.542 nan 8.310 nan 0.000 0.484 413 A N 0.658 123.504 122.820 0.043 0.000 1.898 413 A HA 0.033 4.372 4.320 0.032 0.000 0.214 413 A C 1.706 179.347 177.584 0.095 0.000 1.183 413 A CA 1.528 53.602 52.037 0.062 0.000 0.622 413 A CB -0.200 18.838 19.000 0.064 0.000 0.824 413 A HN 0.554 nan 8.150 nan 0.000 0.444 414 D N -1.762 118.731 120.400 0.155 0.000 2.480 414 D HA 0.177 4.836 4.640 0.032 0.000 0.243 414 D C 0.965 177.454 176.300 0.315 0.000 1.120 414 D CA 0.693 54.840 54.000 0.244 0.000 0.835 414 D CB 0.174 41.147 40.800 0.288 0.000 1.204 414 D HN 0.346 nan 8.370 nan 0.000 0.513 415 G N 0.829 109.711 108.800 0.136 0.000 2.547 415 G HA2 0.590 4.569 3.960 0.032 0.000 0.291 415 G HA3 0.590 4.569 3.960 0.032 0.000 0.291 415 G C -0.619 174.216 174.900 -0.109 0.000 1.211 415 G CA -0.365 44.620 45.100 -0.192 0.000 0.950 415 G HN 0.106 nan 8.290 nan 0.000 0.504 416 I N -0.381 120.098 120.570 -0.152 0.000 2.647 416 I HA 0.717 4.906 4.170 0.032 0.000 0.295 416 I C -0.316 175.636 176.117 -0.274 0.000 1.078 416 I CA -0.944 60.237 61.300 -0.198 0.000 1.048 416 I CB 2.106 40.002 38.000 -0.174 0.000 1.239 416 I HN 0.696 nan 8.210 nan 0.000 0.421 417 A N 5.786 128.385 122.820 -0.367 0.000 2.469 417 A HA 0.828 5.167 4.320 0.032 0.000 0.299 417 A C -1.850 175.512 177.584 -0.369 0.000 1.098 417 A CA -0.380 51.527 52.037 -0.217 0.000 0.737 417 A CB 1.175 20.145 19.000 -0.050 0.000 1.312 417 A HN 0.544 nan 8.150 nan 0.000 0.414 418 F N 0.672 120.747 119.950 0.208 0.000 2.496 418 F HA 0.426 5.028 4.527 0.125 0.000 0.341 418 F C 0.320 176.244 175.800 0.206 0.000 1.134 418 F CA -0.218 57.843 58.000 0.101 0.000 0.968 418 F CB 1.933 40.763 39.000 -0.283 0.000 1.205 418 F HN 0.687 nan 8.300 nan 0.000 0.436 419 E N 1.944 122.290 120.200 0.244 0.000 2.227 419 E HA 0.257 4.626 4.350 0.032 0.000 0.282 419 E C -0.152 176.539 176.600 0.152 0.000 1.015 419 E CA -0.431 55.880 56.400 -0.150 0.000 0.823 419 E CB 1.248 30.699 29.700 -0.414 0.000 1.081 419 E HN 0.541 nan 8.360 nan 0.000 0.396 420 S N 3.620 119.374 115.700 0.090 0.000 2.552 420 S HA -0.124 4.365 4.470 0.032 0.000 0.289 420 S C 0.683 175.272 174.600 -0.019 0.000 1.304 420 S CA -0.039 58.166 58.200 0.009 0.000 1.063 420 S CB 0.288 63.474 63.200 -0.023 0.000 0.848 420 S HN 0.643 nan 8.310 nan 0.000 0.499 421 Y N 5.717 125.914 120.300 -0.172 0.000 2.184 421 Y HA -0.075 4.492 4.550 0.027 0.000 0.290 421 Y C 1.984 177.821 175.900 -0.105 0.000 1.129 421 Y CA 2.307 60.334 58.100 -0.121 0.000 1.144 421 Y CB -0.369 38.004 38.460 -0.144 0.000 0.995 421 Y HN 0.864 nan 8.280 nan 0.000 0.513 422 N N -1.516 117.019 118.700 -0.275 0.000 2.424 422 N HA -0.102 4.657 4.740 0.032 0.000 0.178 422 N C -0.707 174.512 175.510 -0.484 0.000 1.060 422 N CA 0.663 53.456 53.050 -0.429 0.000 0.901 422 N CB -0.706 37.668 38.487 -0.189 0.000 0.979 422 N HN 0.405 nan 8.380 nan 0.000 0.451 423 Y N 1.715 121.926 120.300 -0.147 0.000 2.747 423 Y HA 0.451 5.018 4.550 0.027 0.000 0.362 423 Y C -2.274 173.528 175.900 -0.164 0.000 1.026 423 Y CA -2.566 55.457 58.100 -0.129 0.000 1.135 423 Y CB 0.971 39.374 38.460 -0.094 0.000 1.175 423 Y HN -0.030 nan 8.280 nan 0.000 0.643 424 P HA 0.046 nan 4.420 nan 0.000 0.265 424 P C 1.058 178.301 177.300 -0.095 0.000 1.187 424 P CA 1.574 64.599 63.100 -0.125 0.000 0.766 424 P CB 1.248 32.871 31.700 -0.129 0.000 0.820 425 G N 2.234 110.948 108.800 -0.144 0.000 2.241 425 G HA2 -0.232 3.747 3.960 0.032 0.000 0.244 425 G HA3 -0.232 3.747 3.960 0.032 0.000 0.244 425 G C 0.244 175.108 174.900 -0.060 0.000 0.998 425 G CA -0.294 44.767 45.100 -0.065 0.000 0.621 425 G HN 0.605 nan 8.290 nan 0.000 0.519 426 R N -0.153 120.270 120.500 -0.129 0.000 2.368 426 R HA 0.632 4.992 4.340 0.032 0.000 0.302 426 R C -0.950 175.261 176.300 -0.147 0.000 1.002 426 R CA -0.463 55.591 56.100 -0.077 0.000 0.929 426 R CB 0.863 31.097 30.300 -0.110 0.000 1.073 426 R HN 0.250 nan 8.270 nan 0.000 0.464 427 Y N 1.164 121.494 120.300 0.049 0.000 2.509 427 Y HA 0.248 4.805 4.550 0.011 0.000 0.341 427 Y C 0.060 176.039 175.900 0.131 0.000 1.038 427 Y CA -1.155 57.016 58.100 0.118 0.000 1.089 427 Y CB 1.239 39.748 38.460 0.082 0.000 1.241 427 Y HN 0.382 nan 8.280 nan 0.000 0.468 428 L N 4.402 125.826 121.223 0.335 0.000 2.513 428 L HA 0.258 4.617 4.340 0.032 0.000 0.272 428 L C -0.334 176.737 176.870 0.335 0.000 1.187 428 L CA 0.222 55.190 54.840 0.214 0.000 0.895 428 L CB -0.369 41.674 42.059 -0.026 0.000 1.147 428 L HN 0.813 nan 8.230 nan 0.000 0.483 429 R N 1.999 122.654 120.500 0.258 0.000 2.707 429 R HA 0.595 4.954 4.340 0.032 0.000 0.272 429 R C -1.349 175.094 176.300 0.239 0.000 1.011 429 R CA -0.776 55.470 56.100 0.245 0.000 0.893 429 R CB 0.653 31.001 30.300 0.079 0.000 1.233 429 R HN 0.738 nan 8.270 nan 0.000 0.464 430 H N -0.624 118.590 119.070 0.241 0.000 2.472 430 H HA 0.666 5.238 4.556 0.028 0.000 0.335 430 H C -1.393 174.057 175.328 0.203 0.000 1.136 430 H CA -0.992 55.168 56.048 0.187 0.000 1.264 430 H CB 1.484 31.344 29.762 0.164 0.000 1.486 430 H HN 0.706 nan 8.280 nan 0.000 0.517 431 Y N 1.489 121.845 120.300 0.093 0.000 2.358 431 Y HA 0.186 4.754 4.550 0.030 0.000 0.324 431 Y C -0.758 175.173 175.900 0.051 0.000 1.123 431 Y CA -0.966 57.155 58.100 0.035 0.000 1.067 431 Y CB 1.272 39.731 38.460 -0.001 0.000 1.230 431 Y HN 1.009 nan 8.280 nan 0.000 0.429 432 E N 5.095 124.993 120.200 -0.504 0.000 2.440 432 E HA -0.371 3.998 4.350 0.032 0.000 0.246 432 E C 0.099 176.613 176.600 -0.143 0.000 1.165 432 E CA 1.272 57.471 56.400 -0.335 0.000 0.726 432 E CB -1.170 28.329 29.700 -0.334 0.000 1.271 432 E HN 0.936 nan 8.360 nan 0.000 0.397 433 N N -2.317 116.342 118.700 -0.070 0.000 2.961 433 N HA -0.231 4.528 4.740 0.032 0.000 0.223 433 N C 0.262 175.777 175.510 0.009 0.000 0.866 433 N CA 1.671 54.683 53.050 -0.063 0.000 1.030 433 N CB -1.083 37.317 38.487 -0.145 0.000 1.037 433 N HN 0.344 nan 8.380 nan 0.000 0.608 434 L N 1.415 122.659 121.223 0.034 0.000 2.375 434 L HA 0.402 4.761 4.340 0.032 0.000 0.271 434 L C 0.783 177.711 176.870 0.096 0.000 1.107 434 L CA -0.460 54.399 54.840 0.032 0.000 0.806 434 L CB 0.784 42.851 42.059 0.013 0.000 1.146 434 L HN -0.026 nan 8.230 nan 0.000 0.447 435 L N 3.281 124.532 121.223 0.047 0.000 2.312 435 L HA 0.516 4.875 4.340 0.032 0.000 0.281 435 L C -0.039 176.874 176.870 0.071 0.000 1.070 435 L CA -0.211 54.675 54.840 0.078 0.000 0.805 435 L CB 1.122 43.185 42.059 0.008 0.000 1.174 435 L HN 0.647 nan 8.230 nan 0.000 0.434 436 R N 3.086 123.652 120.500 0.109 0.000 2.869 436 R HA 0.683 5.042 4.340 0.032 0.000 0.263 436 R C -1.208 175.160 176.300 0.112 0.000 1.066 436 R CA -1.017 55.153 56.100 0.116 0.000 0.960 436 R CB 2.022 32.382 30.300 0.100 0.000 1.221 436 R HN 0.559 nan 8.270 nan 0.000 0.474 437 I N -1.328 119.297 120.570 0.092 0.000 2.362 437 I HA 0.516 4.706 4.170 0.032 0.000 0.289 437 I C -0.889 175.176 176.117 -0.087 0.000 0.994 437 I CA -0.478 60.842 61.300 0.033 0.000 1.158 437 I CB 1.683 39.669 38.000 -0.023 0.000 1.315 437 I HN 0.396 nan 8.210 nan 0.000 0.451 438 Q N 6.006 125.778 119.800 -0.047 0.000 2.462 438 Q HA 0.541 4.900 4.340 0.032 0.000 0.285 438 Q C -2.760 173.228 176.000 -0.019 0.000 1.035 438 Q CA -1.936 53.796 55.803 -0.118 0.000 0.799 438 Q CB 3.167 31.832 28.738 -0.121 0.000 1.452 438 Q HN 0.482 nan 8.270 nan 0.000 0.404 439 P HA 0.115 nan 4.420 nan 0.000 0.272 439 P C -0.887 176.425 177.300 0.021 0.000 1.230 439 P CA -0.183 62.933 63.100 0.026 0.000 0.788 439 P CB 0.729 32.412 31.700 -0.029 0.000 0.949 440 V N 1.733 121.672 119.914 0.041 0.000 2.444 440 V HA 0.281 4.420 4.120 0.032 0.000 0.294 440 V C 1.013 177.069 176.094 -0.063 0.000 1.022 440 V CA 0.219 62.484 62.300 -0.057 0.000 0.850 440 V CB 1.267 32.975 31.823 -0.190 0.000 0.992 440 V HN 0.822 nan 8.190 nan 0.000 0.426 441 S N 1.813 117.470 115.700 -0.072 0.000 2.769 441 S HA 0.130 4.619 4.470 0.032 0.000 0.258 441 S C 0.748 175.307 174.600 -0.067 0.000 1.080 441 S CA 0.412 58.576 58.200 -0.061 0.000 0.943 441 S CB 0.668 63.840 63.200 -0.046 0.000 0.893 441 S HN 0.776 nan 8.310 nan 0.000 0.490 442 T N -0.814 113.697 114.554 -0.072 0.000 2.936 442 T HA 0.833 5.202 4.350 0.032 0.000 0.282 442 T C 1.438 176.088 174.700 -0.083 0.000 1.003 442 T CA -0.175 61.886 62.100 -0.065 0.000 1.005 442 T CB 1.329 70.168 68.868 -0.049 0.000 1.097 442 T HN 0.306 nan 8.240 nan 0.000 0.532 443 A N 0.569 123.347 122.820 -0.070 0.000 1.917 443 A HA -0.026 4.313 4.320 0.032 0.000 0.219 443 A C 2.139 179.670 177.584 -0.088 0.000 1.182 443 A CA 1.774 53.763 52.037 -0.081 0.000 0.633 443 A CB -1.113 17.854 19.000 -0.055 0.000 0.819 443 A HN 0.810 nan 8.150 nan 0.000 0.448 444 L N 0.052 121.240 121.223 -0.059 0.000 2.056 444 L HA -0.136 4.223 4.340 0.032 0.000 0.207 444 L C 1.664 178.483 176.870 -0.084 0.000 1.078 444 L CA 2.432 57.244 54.840 -0.047 0.000 0.749 444 L CB -0.765 41.289 42.059 -0.008 0.000 0.901 444 L HN 0.344 nan 8.230 nan 0.000 0.433 445 D N -0.301 120.043 120.400 -0.093 0.000 2.116 445 D HA -0.208 4.451 4.640 0.032 0.000 0.193 445 D C 2.294 178.485 176.300 -0.181 0.000 0.998 445 D CA 1.395 55.322 54.000 -0.121 0.000 0.836 445 D CB -0.160 40.574 40.800 -0.110 0.000 0.951 445 D HN 0.369 nan 8.370 nan 0.000 0.449 446 R N 0.378 120.755 120.500 -0.204 0.000 2.091 446 R HA -0.126 4.234 4.340 0.032 0.000 0.238 446 R C 2.410 178.509 176.300 -0.335 0.000 1.136 446 R CA 1.106 57.037 56.100 -0.282 0.000 0.959 446 R CB -0.210 29.929 30.300 -0.268 0.000 0.856 446 R HN 0.405 nan 8.270 nan 0.000 0.437 447 Q N 0.191 119.822 119.800 -0.283 0.000 2.119 447 Q HA -0.135 4.224 4.340 0.032 0.000 0.201 447 Q C 1.344 177.227 176.000 -0.195 0.000 0.972 447 Q CA 1.054 56.699 55.803 -0.265 0.000 0.847 447 Q CB 0.017 28.726 28.738 -0.048 0.000 0.903 447 Q HN 0.300 nan 8.270 nan 0.000 0.433 448 D N 0.231 120.502 120.400 -0.215 0.000 2.310 448 D HA -0.061 4.598 4.640 0.032 0.000 0.212 448 D C 0.950 177.075 176.300 -0.292 0.000 0.965 448 D CA 0.852 54.622 54.000 -0.383 0.000 0.879 448 D CB 0.160 40.700 40.800 -0.433 0.000 0.921 448 D HN 0.235 nan 8.370 nan 0.000 0.510 449 A N -0.393 122.272 122.820 -0.258 0.000 2.430 449 A HA 0.218 4.557 4.320 0.032 0.000 0.243 449 A C 0.622 178.066 177.584 -0.234 0.000 1.254 449 A CA -0.097 51.873 52.037 -0.111 0.000 0.914 449 A CB 0.404 19.336 19.000 -0.114 0.000 0.998 449 A HN -0.021 nan 8.150 nan 0.000 0.515 450 T N 0.367 114.594 114.554 -0.545 0.000 2.797 450 T HA 0.679 5.048 4.350 0.032 0.000 0.279 450 T C -0.981 173.249 174.700 -0.784 0.000 0.991 450 T CA 0.043 61.833 62.100 -0.517 0.000 0.979 450 T CB 0.737 69.290 68.868 -0.524 0.000 0.943 450 T HN 0.157 nan 8.240 nan 0.000 0.444 451 F N 0.910 120.778 119.950 -0.137 0.000 2.640 451 F HA 0.648 5.184 4.527 0.015 0.000 0.324 451 F C -0.921 174.778 175.800 -0.169 0.000 1.077 451 F CA -1.230 56.763 58.000 -0.011 0.000 0.965 451 F CB 1.563 40.699 39.000 0.226 0.000 1.351 451 F HN 0.424 nan 8.300 nan 0.000 0.487 452 Y N 0.485 121.057 120.300 0.453 0.000 2.409 452 Y HA 0.684 5.258 4.550 0.039 0.000 0.343 452 Y C -0.175 175.938 175.900 0.354 0.000 0.973 452 Y CA -1.458 56.837 58.100 0.326 0.000 1.064 452 Y CB 1.914 40.488 38.460 0.190 0.000 1.207 452 Y HN 0.653 nan 8.280 nan 0.000 0.452 453 A N 2.587 125.654 122.820 0.412 0.000 2.260 453 A HA 0.586 4.926 4.320 0.032 0.000 0.314 453 A C -0.320 177.327 177.584 0.105 0.000 1.257 453 A CA -0.587 51.508 52.037 0.096 0.000 0.871 453 A CB 0.120 19.149 19.000 0.048 0.000 1.166 453 A HN 0.795 nan 8.150 nan 0.000 0.522 454 E N 0.467 120.714 120.200 0.078 0.000 2.291 454 E HA -0.164 4.205 4.350 0.032 0.000 0.181 454 E C -0.460 176.222 176.600 0.137 0.000 1.480 454 E CA 1.246 57.721 56.400 0.125 0.000 0.674 454 E CB -1.121 28.621 29.700 0.070 0.000 1.108 454 E HN 0.721 nan 8.360 nan 0.000 0.357 455 K N 0.000 120.502 120.400 0.171 0.000 2.780 455 K HA 0.000 4.339 4.320 0.032 0.000 0.191 455 K CA 0.000 56.340 56.287 0.088 0.000 0.838 455 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 455 K HN 0.000 nan 8.250 nan 0.000 0.543