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 1z82_1_A DATA FIRST_RESID 2 DATA SEQUENCE EXRFFVLGAG SWGTVFAQXL HENGEEVILW ARRKEIVDLI NVSHTSPYVE DATA SEQUENCE ESKITVRATN DLEEIKKEDI LVIAIPVQYI REHLLRLPVK PSXVLNLSKG DATA SEQUENCE IEIKTGKRVS EIVEEILGCP YAVLSGPSHA EEVAKKLPTA VTLAGENSKE DATA SEQUENCE LQKRISTEYF RVYTCEDVVG VEIAGALKNV IAIAAGILDG FGGWDNAKAA DATA SEQUENCE LETRGIYEIA RFGXFFGADQ KTFXGLAGIG DLXVTCNSRY SRNRRFGELI DATA SEQUENCE ARGFNPLKLL ESSNQVVEGA FTVKAVXKIA KENKIDXPIS EEVYRVVYEG DATA SEQUENCE KPPLQSXRDL XR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.575 176.600 -0.041 0.000 1.382 2 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 2 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 5 F N 4.360 124.350 119.950 0.067 0.000 2.391 5 F HA 0.390 4.916 4.527 -0.002 0.000 0.359 5 F C -0.099 175.775 175.800 0.124 0.000 1.122 5 F CA -0.474 57.577 58.000 0.083 0.000 1.120 5 F CB 0.996 40.021 39.000 0.042 0.000 1.142 5 F HN 0.324 nan 8.300 nan 0.000 0.483 6 F N 4.785 124.812 119.950 0.129 0.000 2.334 6 F HA 0.483 5.009 4.527 -0.001 0.000 0.365 6 F C -0.419 175.444 175.800 0.105 0.000 1.124 6 F CA -0.814 57.242 58.000 0.092 0.000 1.166 6 F CB 0.333 39.350 39.000 0.029 0.000 1.355 6 F HN 0.076 nan 8.300 nan 0.000 0.532 7 V N 7.485 127.372 119.914 -0.045 0.000 2.427 7 V HA 0.085 4.204 4.120 -0.002 0.000 0.268 7 V C -0.119 175.955 176.094 -0.035 0.000 1.046 7 V CA -0.513 61.786 62.300 -0.002 0.000 0.970 7 V CB 0.977 32.791 31.823 -0.017 0.000 1.001 7 V HN 0.510 nan 8.190 nan 0.000 0.476 8 L N 5.845 127.119 121.223 0.085 0.000 2.288 8 L HA 0.804 5.143 4.340 -0.002 0.000 0.283 8 L C 0.422 177.404 176.870 0.187 0.000 1.072 8 L CA 0.776 55.721 54.840 0.175 0.000 0.862 8 L CB 0.381 42.501 42.059 0.101 0.000 1.245 8 L HN 0.915 nan 8.230 nan 0.000 0.432 9 G N 3.724 112.689 108.800 0.274 0.000 3.326 9 G HA2 0.305 4.264 3.960 -0.002 0.000 0.681 9 G HA3 0.305 4.264 3.960 -0.002 0.000 0.681 9 G C -0.547 174.316 174.900 -0.062 0.000 1.255 9 G CA -0.441 44.719 45.100 0.100 0.000 0.976 9 G HN 1.006 nan 8.290 nan 0.000 0.563 10 A N 1.730 124.444 122.820 -0.177 0.000 3.213 10 A HA 0.812 5.131 4.320 -0.002 0.000 0.308 10 A C 1.230 178.574 177.584 -0.401 0.000 1.177 10 A CA 0.952 52.858 52.037 -0.218 0.000 1.010 10 A CB -0.135 18.741 19.000 -0.206 0.000 1.092 10 A HN 2.016 nan 8.150 nan 0.000 0.583 11 G N -0.331 108.196 108.800 -0.455 0.000 2.509 11 G HA2 0.370 4.329 3.960 -0.002 0.000 0.269 11 G HA3 0.370 4.329 3.960 -0.002 0.000 0.269 11 G C 1.100 175.805 174.900 -0.324 0.000 1.416 11 G CA 0.512 45.139 45.100 -0.790 0.000 1.052 11 G HN 0.321 nan 8.290 nan 0.000 0.542 12 S N -1.276 114.374 115.700 -0.084 0.000 2.359 12 S HA -0.144 4.325 4.470 -0.002 0.000 0.224 12 S C 1.710 176.458 174.600 0.246 0.000 1.035 12 S CA 1.421 59.719 58.200 0.163 0.000 1.018 12 S CB -0.381 62.944 63.200 0.208 0.000 0.876 12 S HN 0.625 nan 8.310 nan 0.000 0.448 13 W N 1.822 123.114 121.300 -0.014 0.000 2.481 13 W HA 0.011 4.670 4.660 -0.002 0.000 0.293 13 W C 2.321 178.853 176.519 0.021 0.000 1.201 13 W CA 0.535 57.888 57.345 0.012 0.000 1.328 13 W CB -0.380 29.080 29.460 0.001 0.000 1.112 13 W HN 0.419 nan 8.180 nan 0.000 0.546 14 G N 0.550 109.327 108.800 -0.039 0.000 2.446 14 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.217 14 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.217 14 G C 1.321 176.155 174.900 -0.111 0.000 1.168 14 G CA 1.781 46.792 45.100 -0.147 0.000 0.771 14 G HN 0.238 nan 8.290 nan 0.000 0.551 15 T N 0.616 115.133 114.554 -0.062 0.000 2.777 15 T HA -0.070 4.279 4.350 -0.002 0.000 0.266 15 T C 2.548 177.228 174.700 -0.033 0.000 1.040 15 T CA 1.160 63.233 62.100 -0.046 0.000 1.141 15 T CB -0.234 68.631 68.868 -0.004 0.000 0.868 15 T HN 0.064 nan 8.240 nan 0.000 0.444 16 V N 0.918 120.849 119.914 0.029 0.000 2.307 16 V HA -0.093 4.026 4.120 -0.002 0.000 0.245 16 V C 1.997 178.032 176.094 -0.099 0.000 1.045 16 V CA 1.497 63.829 62.300 0.054 0.000 1.024 16 V CB -0.711 31.267 31.823 0.260 0.000 0.651 16 V HN 0.380 nan 8.190 nan 0.000 0.449 17 F N 1.352 121.008 119.950 -0.490 0.000 2.095 17 F HA -0.199 4.327 4.527 -0.002 0.000 0.298 17 F C 2.331 177.868 175.800 -0.440 0.000 1.104 17 F CA 1.610 59.180 58.000 -0.716 0.000 1.232 17 F CB -0.602 37.697 39.000 -1.169 0.000 0.987 17 F HN 0.077 nan 8.300 nan 0.000 0.475 18 A N -0.386 122.298 122.820 -0.227 0.000 1.883 18 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 18 A C 1.481 178.941 177.584 -0.207 0.000 1.186 18 A CA 1.322 53.233 52.037 -0.210 0.000 0.624 18 A CB -1.009 17.917 19.000 -0.124 0.000 0.822 18 A HN 0.505 nan 8.150 nan 0.000 0.444 22 H N 1.490 120.407 119.070 -0.255 0.000 2.352 22 H HA -0.112 4.443 4.556 -0.002 0.000 0.299 22 H C 1.750 177.005 175.328 -0.122 0.000 1.097 22 H CA 2.491 58.451 56.048 -0.148 0.000 1.311 22 H CB 0.346 30.039 29.762 -0.114 0.000 1.377 22 H HN 0.304 nan 8.280 nan 0.000 0.504 23 E N -0.580 119.524 120.200 -0.160 0.000 2.274 23 E HA -0.100 4.249 4.350 -0.002 0.000 0.194 23 E C 1.356 177.862 176.600 -0.158 0.000 0.996 23 E CA 0.433 56.736 56.400 -0.162 0.000 0.840 23 E CB 0.126 29.789 29.700 -0.062 0.000 0.772 23 E HN 0.500 nan 8.360 nan 0.000 0.491 24 N N -0.106 118.486 118.700 -0.180 0.000 2.550 24 N HA -0.053 4.686 4.740 -0.002 0.000 0.186 24 N C 1.011 176.435 175.510 -0.143 0.000 1.110 24 N CA 1.056 54.007 53.050 -0.165 0.000 0.912 24 N CB 0.574 38.934 38.487 -0.212 0.000 0.968 24 N HN 0.300 nan 8.380 nan 0.000 0.448 25 G N -0.120 108.576 108.800 -0.173 0.000 2.141 25 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.242 25 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.242 25 G C -0.147 174.702 174.900 -0.085 0.000 0.982 25 G CA -0.159 44.856 45.100 -0.142 0.000 0.662 25 G HN 0.218 nan 8.290 nan 0.000 0.527 26 E N 0.418 120.570 120.200 -0.081 0.000 2.349 26 E HA 0.343 4.692 4.350 -0.002 0.000 0.262 26 E C 0.366 177.009 176.600 0.072 0.000 1.088 26 E CA -0.493 55.920 56.400 0.023 0.000 0.899 26 E CB 0.898 30.596 29.700 -0.004 0.000 1.044 26 E HN 0.541 nan 8.360 nan 0.000 0.420 27 E N 1.150 121.443 120.200 0.155 0.000 2.152 27 E HA 0.312 4.661 4.350 -0.002 0.000 0.285 27 E C -1.238 175.495 176.600 0.221 0.000 1.043 27 E CA -0.321 56.172 56.400 0.155 0.000 0.839 27 E CB 0.624 30.394 29.700 0.116 0.000 1.069 27 E HN 0.073 nan 8.360 nan 0.000 0.399 28 V N 6.035 126.055 119.914 0.178 0.000 2.888 28 V HA 0.497 4.616 4.120 -0.002 0.000 0.309 28 V C -0.525 175.605 176.094 0.060 0.000 1.114 28 V CA -0.877 61.509 62.300 0.144 0.000 0.940 28 V CB 2.001 33.867 31.823 0.073 0.000 1.021 28 V HN 0.698 nan 8.190 nan 0.000 0.426 29 I N 3.937 124.512 120.570 0.008 0.000 2.582 29 I HA 0.639 4.808 4.170 -0.002 0.000 0.292 29 I C -1.776 174.195 176.117 -0.243 0.000 1.066 29 I CA -0.992 60.248 61.300 -0.101 0.000 1.053 29 I CB 2.027 39.994 38.000 -0.054 0.000 1.241 29 I HN 0.625 nan 8.210 nan 0.000 0.421 30 L N 8.018 129.105 121.223 -0.227 0.000 2.305 30 L HA 0.477 4.816 4.340 -0.002 0.000 0.284 30 L C -1.542 175.201 176.870 -0.212 0.000 1.013 30 L CA -0.072 54.636 54.840 -0.221 0.000 0.819 30 L CB 1.217 43.181 42.059 -0.159 0.000 1.227 30 L HN 0.695 nan 8.230 nan 0.000 0.417 31 W N 6.195 127.232 121.300 -0.438 0.000 2.322 31 W HA 0.685 5.344 4.660 -0.001 0.000 0.307 31 W C -0.645 175.762 176.519 -0.186 0.000 1.220 31 W CA -0.342 56.824 57.345 -0.297 0.000 1.210 31 W CB 1.117 30.427 29.460 -0.250 0.000 1.223 31 W HN 0.813 nan 8.180 nan 0.000 0.511 32 A N 6.461 128.793 122.820 -0.813 0.000 2.337 32 A HA 0.386 4.705 4.320 -0.002 0.000 0.329 32 A C 1.050 177.733 177.584 -1.502 0.000 1.146 32 A CA -0.787 50.704 52.037 -0.909 0.000 0.800 32 A CB 1.399 20.115 19.000 -0.474 0.000 1.220 32 A HN 0.947 nan 8.150 nan 0.000 0.472 33 R N 0.943 120.672 120.500 -1.284 0.000 2.091 33 R HA -0.077 4.262 4.340 -0.002 0.000 0.238 33 R C 0.322 176.337 176.300 -0.475 0.000 1.136 33 R CA 1.427 56.972 56.100 -0.924 0.000 0.959 33 R CB -0.024 30.017 30.300 -0.430 0.000 0.856 33 R HN 0.755 nan 8.270 nan 0.000 0.437 34 R N -0.311 119.974 120.500 -0.359 0.000 2.532 34 R HA 0.070 4.409 4.340 -0.002 0.000 0.295 34 R C 0.670 176.853 176.300 -0.196 0.000 0.968 34 R CA -0.350 55.627 56.100 -0.205 0.000 0.916 34 R CB 1.816 32.038 30.300 -0.130 0.000 1.124 34 R HN -0.160 nan 8.270 nan 0.000 0.463 35 K N 1.681 122.000 120.400 -0.135 0.000 2.209 35 K HA -0.159 4.160 4.320 -0.002 0.000 0.204 35 K C 1.597 178.138 176.600 -0.099 0.000 1.048 35 K CA 1.916 58.136 56.287 -0.111 0.000 0.940 35 K CB -0.095 32.363 32.500 -0.070 0.000 0.729 35 K HN 0.688 nan 8.250 nan 0.000 0.451 36 E N -0.342 119.805 120.200 -0.088 0.000 2.106 36 E HA -0.131 4.218 4.350 -0.002 0.000 0.192 36 E C 1.871 178.423 176.600 -0.080 0.000 0.984 36 E CA 1.311 57.666 56.400 -0.074 0.000 0.806 36 E CB -0.010 29.653 29.700 -0.061 0.000 0.750 36 E HN 0.346 nan 8.360 nan 0.000 0.458 37 I N 0.867 121.382 120.570 -0.092 0.000 2.233 37 I HA -0.196 3.973 4.170 -0.002 0.000 0.243 37 I C 2.521 178.571 176.117 -0.111 0.000 1.093 37 I CA 0.641 61.891 61.300 -0.083 0.000 1.380 37 I CB -1.066 36.889 38.000 -0.076 0.000 1.067 37 I HN 0.078 nan 8.210 nan 0.000 0.413 38 V N 1.407 121.234 119.914 -0.146 0.000 2.252 38 V HA -0.317 3.802 4.120 -0.002 0.000 0.249 38 V C 2.284 178.306 176.094 -0.121 0.000 1.056 38 V CA 2.124 64.337 62.300 -0.145 0.000 1.022 38 V CB -0.723 31.009 31.823 -0.151 0.000 0.641 38 V HN 0.335 nan 8.190 nan 0.000 0.445 39 D N -0.022 120.314 120.400 -0.107 0.000 2.092 39 D HA -0.158 4.481 4.640 -0.002 0.000 0.193 39 D C 2.164 178.395 176.300 -0.115 0.000 0.994 39 D CA 1.336 55.276 54.000 -0.101 0.000 0.828 39 D CB -0.423 40.329 40.800 -0.081 0.000 0.963 39 D HN 0.338 nan 8.370 nan 0.000 0.450 40 L N 0.392 121.555 121.223 -0.100 0.000 2.043 40 L HA -0.198 4.141 4.340 -0.002 0.000 0.212 40 L C 2.538 179.330 176.870 -0.129 0.000 1.075 40 L CA 0.869 55.650 54.840 -0.099 0.000 0.752 40 L CB -0.320 41.697 42.059 -0.070 0.000 0.891 40 L HN 0.061 nan 8.230 nan 0.000 0.432 41 I N -0.516 119.978 120.570 -0.126 0.000 2.193 41 I HA -0.252 3.917 4.170 -0.002 0.000 0.240 41 I C 2.194 178.159 176.117 -0.252 0.000 1.084 41 I CA 1.105 62.324 61.300 -0.134 0.000 1.365 41 I CB -0.384 37.554 38.000 -0.103 0.000 1.064 41 I HN 0.298 nan 8.210 nan 0.000 0.410 42 N N 0.312 118.873 118.700 -0.232 0.000 2.188 42 N HA -0.099 4.640 4.740 -0.002 0.000 0.184 42 N C 1.751 177.007 175.510 -0.424 0.000 1.018 42 N CA 1.143 54.033 53.050 -0.266 0.000 0.858 42 N CB -0.133 38.265 38.487 -0.148 0.000 0.989 42 N HN 0.187 nan 8.380 nan 0.000 0.426 43 V N -0.122 119.586 119.914 -0.343 0.000 2.581 43 V HA 0.019 4.138 4.120 -0.002 0.000 0.240 43 V C 1.821 177.733 176.094 -0.304 0.000 1.054 43 V CA 1.583 63.719 62.300 -0.272 0.000 1.076 43 V CB -0.057 31.680 31.823 -0.143 0.000 0.748 43 V HN 0.383 nan 8.190 nan 0.000 0.474 44 S N -2.000 113.542 115.700 -0.264 0.000 2.554 44 S HA 0.058 4.527 4.470 -0.002 0.000 0.226 44 S C 0.675 175.237 174.600 -0.062 0.000 0.980 44 S CA -0.219 57.906 58.200 -0.125 0.000 0.939 44 S CB -0.284 62.876 63.200 -0.066 0.000 0.832 44 S HN 0.641 nan 8.310 nan 0.000 0.486 45 H N 2.151 121.201 119.070 -0.033 0.000 2.655 45 H HA -0.132 4.422 4.556 -0.002 0.000 0.313 45 H C 0.297 175.609 175.328 -0.028 0.000 1.141 45 H CA 1.473 57.501 56.048 -0.034 0.000 1.138 45 H CB -2.442 27.303 29.762 -0.028 0.000 1.446 45 H HN 0.847 nan 8.280 nan 0.000 0.415 46 T N -3.360 111.207 114.554 0.022 0.000 2.896 46 T HA 0.646 4.995 4.350 -0.002 0.000 0.297 46 T C -0.192 174.507 174.700 -0.002 0.000 1.108 46 T CA -0.372 61.737 62.100 0.015 0.000 1.004 46 T CB 3.413 72.283 68.868 0.003 0.000 1.159 46 T HN 0.199 nan 8.240 nan 0.000 0.499 47 S N 1.247 116.955 115.700 0.013 0.000 2.547 47 S HA 0.592 5.061 4.470 -0.002 0.000 0.281 47 S C -2.060 172.542 174.600 0.003 0.000 1.118 47 S CA -1.710 56.508 58.200 0.030 0.000 0.947 47 S CB 1.845 65.099 63.200 0.091 0.000 1.053 47 S HN 0.648 nan 8.310 nan 0.000 0.482 48 P HA -0.035 nan 4.420 nan 0.000 0.228 48 P C 0.367 177.521 177.300 -0.242 0.000 1.151 48 P CA 0.880 63.868 63.100 -0.186 0.000 0.770 48 P CB -0.122 31.389 31.700 -0.316 0.000 0.786 49 Y N -0.469 119.826 120.300 -0.008 0.000 2.523 49 Y HA 0.091 4.641 4.550 -0.001 0.000 0.279 49 Y C 1.124 177.036 175.900 0.020 0.000 1.139 49 Y CA 0.273 58.378 58.100 0.009 0.000 1.296 49 Y CB 0.313 38.779 38.460 0.010 0.000 1.045 49 Y HN -0.288 nan 8.280 nan 0.000 0.538 50 V N 0.520 120.510 119.914 0.127 0.000 2.357 50 V HA 0.447 4.566 4.120 -0.002 0.000 0.281 50 V C -0.040 176.079 176.094 0.041 0.000 1.015 50 V CA -1.150 61.201 62.300 0.085 0.000 0.827 50 V CB 0.409 32.280 31.823 0.080 0.000 1.018 50 V HN 0.206 nan 8.190 nan 0.000 0.432 51 E N 2.608 122.827 120.200 0.032 0.000 2.384 51 E HA 0.459 4.808 4.350 -0.002 0.000 0.266 51 E C 0.899 177.508 176.600 0.015 0.000 1.012 51 E CA 0.302 56.712 56.400 0.018 0.000 0.901 51 E CB 0.071 29.785 29.700 0.023 0.000 0.967 51 E HN 1.908 nan 8.360 nan 0.000 0.435 52 E N 0.394 120.599 120.200 0.010 0.000 2.149 52 E HA -0.026 4.323 4.350 -0.002 0.000 0.191 52 E C 0.219 176.823 176.600 0.005 0.000 1.384 52 E CA 1.240 57.644 56.400 0.007 0.000 0.698 52 E CB -2.070 27.634 29.700 0.006 0.000 1.086 52 E HN 1.852 nan 8.360 nan 0.000 0.338 53 S N -1.432 114.274 115.700 0.009 0.000 2.649 53 S HA 0.668 5.137 4.470 -0.002 0.000 0.274 53 S C -0.132 174.477 174.600 0.016 0.000 1.176 53 S CA 0.455 58.660 58.200 0.008 0.000 0.988 53 S CB 1.257 64.464 63.200 0.011 0.000 1.071 53 S HN 1.589 nan 8.310 nan 0.000 0.478 54 K N 4.330 124.737 120.400 0.011 0.000 2.379 54 K HA 0.551 4.870 4.320 -0.002 0.000 0.284 54 K C -0.162 176.454 176.600 0.027 0.000 1.044 54 K CA -0.154 56.146 56.287 0.022 0.000 0.974 54 K CB -0.086 32.409 32.500 -0.009 0.000 0.962 54 K HN 0.638 nan 8.250 nan 0.000 0.474 55 I N 4.299 124.905 120.570 0.061 0.000 2.328 55 I HA 0.227 4.396 4.170 -0.002 0.000 0.287 55 I C 1.213 177.394 176.117 0.107 0.000 1.012 55 I CA -0.284 61.044 61.300 0.047 0.000 1.195 55 I CB 0.656 38.673 38.000 0.028 0.000 1.350 55 I HN 0.856 nan 8.210 nan 0.000 0.464 56 T N 1.734 116.296 114.554 0.013 0.000 2.959 56 T HA 0.126 4.475 4.350 -0.002 0.000 0.254 56 T C 0.758 175.293 174.700 -0.275 0.000 1.003 56 T CA -0.064 62.025 62.100 -0.017 0.000 0.950 56 T CB 0.307 69.157 68.868 -0.030 0.000 1.090 56 T HN 0.239 nan 8.240 nan 0.000 0.503 57 V N 2.783 122.416 119.914 -0.468 0.000 2.901 57 V HA 0.332 4.451 4.120 -0.002 0.000 0.307 57 V C 0.553 176.458 176.094 -0.315 0.000 1.084 57 V CA -0.400 61.490 62.300 -0.683 0.000 1.184 57 V CB 0.458 32.038 31.823 -0.405 0.000 0.941 57 V HN 0.583 nan 8.190 nan 0.000 0.493 58 R N 5.048 125.393 120.500 -0.259 0.000 2.340 58 R HA 0.597 4.936 4.340 -0.002 0.000 0.300 58 R C -0.252 175.974 176.300 -0.124 0.000 1.069 58 R CA 0.709 56.731 56.100 -0.131 0.000 0.984 58 R CB 0.629 30.885 30.300 -0.073 0.000 1.003 58 R HN 0.961 nan 8.270 nan 0.000 0.459 59 A N 2.873 125.626 122.820 -0.112 0.000 2.320 59 A HA 0.665 4.984 4.320 -0.002 0.000 0.334 59 A C -0.621 176.907 177.584 -0.094 0.000 1.147 59 A CA -0.448 51.514 52.037 -0.125 0.000 0.820 59 A CB 1.714 20.629 19.000 -0.141 0.000 1.218 59 A HN 0.709 nan 8.150 nan 0.000 0.482 60 T N -0.579 113.918 114.554 -0.095 0.000 2.883 60 T HA 0.352 4.701 4.350 -0.002 0.000 0.301 60 T C 0.278 174.925 174.700 -0.087 0.000 1.158 60 T CA -0.532 61.553 62.100 -0.025 0.000 1.007 60 T CB 1.335 70.258 68.868 0.091 0.000 1.186 60 T HN 0.708 nan 8.240 nan 0.000 0.499 61 N N 1.297 119.971 118.700 -0.043 0.000 2.205 61 N HA 0.049 4.788 4.740 -0.002 0.000 0.201 61 N C -0.695 174.990 175.510 0.292 0.000 1.128 61 N CA -0.071 52.918 53.050 -0.102 0.000 0.867 61 N CB 0.361 38.792 38.487 -0.094 0.000 0.996 61 N HN 0.496 nan 8.380 nan 0.000 0.503 62 D N 1.201 121.816 120.400 0.357 0.000 2.396 62 D HA 0.134 4.773 4.640 -0.002 0.000 0.225 62 D C 1.339 177.890 176.300 0.418 0.000 1.121 62 D CA -0.337 53.868 54.000 0.342 0.000 0.853 62 D CB 1.017 41.939 40.800 0.203 0.000 1.043 62 D HN 0.106 nan 8.370 nan 0.000 0.500 63 L N 2.646 124.048 121.223 0.298 0.000 2.265 63 L HA -0.114 4.225 4.340 -0.002 0.000 0.215 63 L C 1.791 178.642 176.870 -0.033 0.000 1.117 63 L CA 0.770 55.623 54.840 0.021 0.000 0.782 63 L CB -0.064 41.908 42.059 -0.145 0.000 0.914 63 L HN 0.402 nan 8.230 nan 0.000 0.441 64 E N 0.343 120.563 120.200 0.033 0.000 2.401 64 E HA -0.191 4.158 4.350 -0.002 0.000 0.199 64 E C 1.819 178.413 176.600 -0.010 0.000 1.023 64 E CA 0.620 57.016 56.400 -0.007 0.000 0.859 64 E CB 0.054 29.768 29.700 0.023 0.000 0.780 64 E HN 0.395 nan 8.360 nan 0.000 0.523 65 E N -0.213 120.025 120.200 0.063 0.000 2.358 65 E HA -0.037 4.312 4.350 -0.002 0.000 0.195 65 E C 0.504 177.072 176.600 -0.053 0.000 1.010 65 E CA -0.122 56.340 56.400 0.103 0.000 0.856 65 E CB 0.100 29.977 29.700 0.295 0.000 0.795 65 E HN 0.329 nan 8.360 nan 0.000 0.504 66 I N 2.076 122.385 120.570 -0.435 0.000 2.648 66 I HA -0.044 4.125 4.170 -0.002 0.000 0.284 66 I C -0.166 175.751 176.117 -0.334 0.000 1.153 66 I CA 0.359 61.199 61.300 -0.767 0.000 1.426 66 I CB 0.290 37.606 38.000 -1.141 0.000 1.381 66 I HN -0.155 nan 8.210 nan 0.000 0.571 67 K N 5.523 125.778 120.400 -0.241 0.000 2.281 67 K HA 0.388 4.707 4.320 -0.002 0.000 0.242 67 K C 0.634 177.157 176.600 -0.130 0.000 0.971 67 K CA -0.599 55.607 56.287 -0.134 0.000 0.834 67 K CB 1.496 33.953 32.500 -0.071 0.000 1.181 67 K HN 0.538 nan 8.250 nan 0.000 0.435 68 K N 0.533 120.875 120.400 -0.097 0.000 2.360 68 K HA -0.097 4.221 4.320 -0.002 0.000 0.201 68 K C 1.437 177.992 176.600 -0.076 0.000 1.046 68 K CA 1.654 57.891 56.287 -0.085 0.000 0.945 68 K CB -0.411 32.050 32.500 -0.065 0.000 0.750 68 K HN 0.529 nan 8.250 nan 0.000 0.464 69 E N 0.992 121.148 120.200 -0.073 0.000 2.474 69 E HA 0.067 4.416 4.350 -0.002 0.000 0.195 69 E C -0.434 176.112 176.600 -0.089 0.000 1.039 69 E CA -0.182 56.176 56.400 -0.071 0.000 0.881 69 E CB -0.014 29.653 29.700 -0.056 0.000 0.970 69 E HN 0.678 nan 8.360 nan 0.000 0.486 70 D N 0.715 121.061 120.400 -0.091 0.000 2.372 70 D HA 0.123 4.762 4.640 -0.002 0.000 0.243 70 D C 0.181 176.415 176.300 -0.110 0.000 1.121 70 D CA -0.279 53.667 54.000 -0.089 0.000 0.898 70 D CB 0.565 41.331 40.800 -0.056 0.000 1.202 70 D HN 0.093 nan 8.370 nan 0.000 0.428 71 I N 2.688 123.156 120.570 -0.170 0.000 2.308 71 I HA 0.044 4.213 4.170 -0.002 0.000 0.293 71 I C 0.300 176.432 176.117 0.025 0.000 1.078 71 I CA -0.623 60.588 61.300 -0.148 0.000 1.292 71 I CB -0.073 37.696 38.000 -0.385 0.000 1.423 71 I HN 0.141 nan 8.210 nan 0.000 0.493 72 L N 8.956 130.204 121.223 0.043 0.000 2.369 72 L HA 0.202 4.541 4.340 -0.002 0.000 0.279 72 L C -0.138 176.799 176.870 0.112 0.000 1.108 72 L CA 0.230 55.135 54.840 0.108 0.000 0.852 72 L CB 0.809 42.897 42.059 0.048 0.000 1.169 72 L HN 0.292 nan 8.230 nan 0.000 0.452 73 V N 7.432 127.439 119.914 0.155 0.000 2.350 73 V HA 0.322 4.441 4.120 -0.002 0.000 0.276 73 V C 0.443 176.560 176.094 0.038 0.000 1.028 73 V CA -0.483 61.868 62.300 0.086 0.000 0.860 73 V CB 0.975 32.873 31.823 0.126 0.000 0.990 73 V HN 0.562 nan 8.190 nan 0.000 0.453 74 I N 4.408 124.983 120.570 0.009 0.000 2.337 74 I HA 0.460 4.629 4.170 -0.002 0.000 0.291 74 I C 0.789 176.900 176.117 -0.011 0.000 1.046 74 I CA 0.152 61.467 61.300 0.026 0.000 1.324 74 I CB 1.260 39.297 38.000 0.063 0.000 1.409 74 I HN 0.707 nan 8.210 nan 0.000 0.494 75 A N 7.957 130.778 122.820 0.002 0.000 2.663 75 A HA 0.516 4.835 4.320 -0.002 0.000 0.273 75 A C -0.047 177.562 177.584 0.043 0.000 0.932 75 A CA -0.257 51.778 52.037 -0.004 0.000 1.055 75 A CB -0.002 18.946 19.000 -0.087 0.000 1.206 75 A HN 0.609 nan 8.150 nan 0.000 0.485 76 I N 1.113 121.727 120.570 0.074 0.000 2.392 76 I HA 0.322 4.491 4.170 -0.002 0.000 0.295 76 I C -2.415 173.779 176.117 0.129 0.000 0.985 76 I CA -2.502 58.862 61.300 0.107 0.000 1.221 76 I CB 2.029 40.111 38.000 0.135 0.000 1.366 76 I HN 0.060 nan 8.210 nan 0.000 0.467 77 P HA -0.011 nan 4.420 nan 0.000 0.266 77 P C 0.937 178.271 177.300 0.058 0.000 1.195 77 P CA -0.091 63.086 63.100 0.128 0.000 0.768 77 P CB 0.634 32.445 31.700 0.186 0.000 0.838 78 V N 2.223 122.130 119.914 -0.011 0.000 2.469 78 V HA -0.246 3.873 4.120 -0.002 0.000 0.251 78 V C 2.052 178.071 176.094 -0.125 0.000 1.064 78 V CA 1.769 64.051 62.300 -0.029 0.000 1.066 78 V CB -0.931 30.888 31.823 -0.007 0.000 0.667 78 V HN 0.577 nan 8.190 nan 0.000 0.461 79 Q N -1.185 118.411 119.800 -0.341 0.000 2.436 79 Q HA -0.073 4.266 4.340 -0.002 0.000 0.209 79 Q C 1.401 177.094 176.000 -0.512 0.000 0.965 79 Q CA 1.104 56.609 55.803 -0.496 0.000 0.910 79 Q CB -0.169 28.107 28.738 -0.770 0.000 0.980 79 Q HN 0.829 nan 8.270 nan 0.000 0.491 80 Y N -1.276 119.019 120.300 -0.009 0.000 2.481 80 Y HA 0.264 4.813 4.550 -0.001 0.000 0.247 80 Y C 1.728 177.717 175.900 0.149 0.000 1.151 80 Y CA -0.605 57.537 58.100 0.071 0.000 1.238 80 Y CB 0.009 38.547 38.460 0.130 0.000 1.179 80 Y HN -0.031 nan 8.280 nan 0.000 0.524 81 I N 0.094 120.770 120.570 0.177 0.000 2.252 81 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 81 I C 2.736 178.913 176.117 0.101 0.000 1.102 81 I CA 1.363 62.753 61.300 0.149 0.000 1.385 81 I CB -0.175 37.874 38.000 0.082 0.000 1.064 81 I HN 0.167 nan 8.210 nan 0.000 0.414 82 R N 1.659 122.186 120.500 0.044 0.000 2.080 82 R HA -0.247 4.092 4.340 -0.002 0.000 0.236 82 R C 2.296 178.582 176.300 -0.023 0.000 1.137 82 R CA 2.264 58.366 56.100 0.003 0.000 0.943 82 R CB -0.365 29.926 30.300 -0.015 0.000 0.846 82 R HN 0.543 nan 8.270 nan 0.000 0.431 83 E N -0.828 119.340 120.200 -0.054 0.000 2.118 83 E HA -0.259 4.090 4.350 -0.002 0.000 0.195 83 E C 1.565 178.011 176.600 -0.257 0.000 0.992 83 E CA 1.796 58.100 56.400 -0.161 0.000 0.804 83 E CB -0.403 29.172 29.700 -0.209 0.000 0.741 83 E HN 0.629 nan 8.360 nan 0.000 0.458 84 H N 0.640 119.710 119.070 -0.000 0.000 2.372 84 H HA 0.124 4.679 4.556 -0.002 0.000 0.301 84 H C 2.218 177.476 175.328 -0.117 0.000 1.065 84 H CA 1.313 57.316 56.048 -0.075 0.000 1.364 84 H CB 0.059 29.762 29.762 -0.099 0.000 1.406 84 H HN 0.052 nan 8.280 nan 0.000 0.521 85 L N 0.246 121.480 121.223 0.018 0.000 2.127 85 L HA -0.186 4.153 4.340 -0.002 0.000 0.211 85 L C 1.884 178.726 176.870 -0.048 0.000 1.089 85 L CA 0.951 55.775 54.840 -0.027 0.000 0.757 85 L CB -0.364 41.689 42.059 -0.010 0.000 0.899 85 L HN 0.337 nan 8.230 nan 0.000 0.434 86 L N -0.607 120.586 121.223 -0.049 0.000 2.376 86 L HA -0.094 4.245 4.340 -0.002 0.000 0.219 86 L C 2.199 179.035 176.870 -0.057 0.000 1.133 86 L CA 0.492 55.301 54.840 -0.052 0.000 0.816 86 L CB -0.223 41.804 42.059 -0.052 0.000 0.933 86 L HN 0.230 nan 8.230 nan 0.000 0.449 87 R N -0.235 120.226 120.500 -0.065 0.000 2.334 87 R HA 0.269 4.608 4.340 -0.002 0.000 0.216 87 R C 0.241 176.493 176.300 -0.080 0.000 0.905 87 R CA -0.061 56.003 56.100 -0.060 0.000 1.064 87 R CB -0.228 30.045 30.300 -0.044 0.000 1.046 87 R HN 0.267 nan 8.270 nan 0.000 0.508 88 L N 3.543 124.704 121.223 -0.103 0.000 2.455 88 L HA 0.078 4.417 4.340 -0.002 0.000 0.272 88 L C -0.732 176.073 176.870 -0.108 0.000 1.174 88 L CA -0.974 53.783 54.840 -0.138 0.000 0.869 88 L CB 0.540 42.508 42.059 -0.152 0.000 1.130 88 L HN -0.113 nan 8.230 nan 0.000 0.474 89 P HA -0.030 nan 4.420 nan 0.000 0.227 89 P C -0.001 177.248 177.300 -0.086 0.000 1.161 89 P CA 0.731 63.780 63.100 -0.084 0.000 0.788 89 P CB 0.337 31.989 31.700 -0.079 0.000 0.822 90 V N -3.928 115.920 119.914 -0.111 0.000 3.130 90 V HA 0.552 4.671 4.120 -0.002 0.000 0.310 90 V C -0.838 175.193 176.094 -0.105 0.000 1.158 90 V CA -1.636 60.606 62.300 -0.097 0.000 1.029 90 V CB 2.270 34.036 31.823 -0.095 0.000 1.057 90 V HN -0.281 nan 8.190 nan 0.000 0.436 91 K N 3.238 123.589 120.400 -0.081 0.000 2.276 91 K HA 0.485 4.804 4.320 -0.002 0.000 0.283 91 K C -2.410 174.141 176.600 -0.081 0.000 1.044 91 K CA -1.402 54.841 56.287 -0.072 0.000 0.944 91 K CB 1.018 33.488 32.500 -0.050 0.000 1.012 91 K HN 0.677 nan 8.250 nan 0.000 0.472 92 P HA -0.007 nan 4.420 nan 0.000 0.275 92 P C -0.362 176.902 177.300 -0.060 0.000 1.266 92 P CA -0.482 62.566 63.100 -0.086 0.000 0.793 92 P CB 0.778 32.431 31.700 -0.079 0.000 1.074 96 L N 4.646 125.819 121.223 -0.084 0.000 2.262 96 L HA 0.669 5.008 4.340 -0.002 0.000 0.288 96 L C -0.113 176.666 176.870 -0.152 0.000 1.035 96 L CA 0.209 54.961 54.840 -0.147 0.000 0.820 96 L CB 1.149 43.209 42.059 0.001 0.000 1.204 96 L HN 0.765 nan 8.230 nan 0.000 0.424 97 N N 4.096 122.654 118.700 -0.237 0.000 2.455 97 N HA 0.350 5.089 4.740 -0.002 0.000 0.280 97 N C 0.198 175.664 175.510 -0.074 0.000 1.055 97 N CA -0.261 52.744 53.050 -0.075 0.000 0.961 97 N CB 0.973 39.511 38.487 0.086 0.000 1.121 97 N HN 0.737 nan 8.380 nan 0.000 0.476 98 L N 0.598 121.786 121.223 -0.058 0.000 2.638 98 L HA 0.309 4.648 4.340 -0.002 0.000 0.232 98 L C 0.239 177.192 176.870 0.138 0.000 1.099 98 L CA -0.029 54.812 54.840 0.003 0.000 0.883 98 L CB 0.111 42.062 42.059 -0.180 0.000 1.136 98 L HN 0.370 nan 8.230 nan 0.000 0.492 99 S N 0.832 116.595 115.700 0.105 0.000 2.584 99 S HA 0.332 4.801 4.470 -0.002 0.000 0.273 99 S C -0.066 174.596 174.600 0.103 0.000 1.311 99 S CA -0.319 57.951 58.200 0.116 0.000 1.034 99 S CB 1.056 64.314 63.200 0.097 0.000 0.939 99 S HN 0.116 nan 8.310 nan 0.000 0.513 100 K N 1.789 122.243 120.400 0.090 0.000 2.483 100 K HA 0.664 4.983 4.320 -0.002 0.000 0.256 100 K C 0.037 176.679 176.600 0.069 0.000 0.961 100 K CA -0.555 55.778 56.287 0.076 0.000 0.873 100 K CB 1.688 34.223 32.500 0.058 0.000 1.107 100 K HN 0.830 nan 8.250 nan 0.000 0.432 101 G N 2.141 110.980 108.800 0.065 0.000 2.320 101 G HA2 0.307 4.266 3.960 -0.002 0.000 0.297 101 G HA3 0.307 4.266 3.960 -0.002 0.000 0.297 101 G C -1.828 173.098 174.900 0.044 0.000 1.344 101 G CA -0.918 44.216 45.100 0.056 0.000 0.851 101 G HN 0.380 nan 8.290 nan 0.000 0.567 102 I N 0.407 120.998 120.570 0.035 0.000 2.533 102 I HA 0.337 4.506 4.170 -0.002 0.000 0.290 102 I C 0.075 176.199 176.117 0.013 0.000 1.056 102 I CA -0.688 60.625 61.300 0.021 0.000 1.057 102 I CB 2.365 40.381 38.000 0.027 0.000 1.240 102 I HN 0.676 nan 8.210 nan 0.000 0.423 103 E N 5.078 125.274 120.200 -0.008 0.000 2.366 103 E HA 0.110 4.459 4.350 -0.002 0.000 0.266 103 E C 0.640 177.236 176.600 -0.006 0.000 1.015 103 E CA 0.051 56.438 56.400 -0.022 0.000 0.906 103 E CB 0.873 30.553 29.700 -0.033 0.000 0.979 103 E HN 0.532 nan 8.360 nan 0.000 0.443 104 I N 4.521 125.094 120.570 0.004 0.000 2.179 104 I HA -0.250 3.919 4.170 -0.002 0.000 0.242 104 I C 2.139 178.261 176.117 0.010 0.000 1.088 104 I CA 1.012 62.327 61.300 0.025 0.000 1.357 104 I CB -0.146 37.890 38.000 0.060 0.000 1.051 104 I HN 0.472 nan 8.210 nan 0.000 0.409 105 K N 0.379 120.780 120.400 0.002 0.000 2.116 105 K HA -0.069 4.250 4.320 -0.002 0.000 0.203 105 K C 1.931 178.528 176.600 -0.005 0.000 1.052 105 K CA 1.727 58.015 56.287 0.001 0.000 0.952 105 K CB -0.309 32.191 32.500 -0.000 0.000 0.729 105 K HN 0.441 nan 8.250 nan 0.000 0.446 106 T N -4.441 110.107 114.554 -0.012 0.000 3.014 106 T HA 0.211 4.560 4.350 -0.002 0.000 0.250 106 T C 1.344 176.031 174.700 -0.021 0.000 1.060 106 T CA 0.362 62.452 62.100 -0.017 0.000 1.040 106 T CB 0.237 69.090 68.868 -0.025 0.000 0.971 106 T HN 0.217 nan 8.240 nan 0.000 0.497 107 G N 1.767 110.558 108.800 -0.016 0.000 2.168 107 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.257 107 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.257 107 G C -0.092 174.776 174.900 -0.052 0.000 0.997 107 G CA 0.286 45.374 45.100 -0.020 0.000 0.708 107 G HN 0.648 nan 8.290 nan 0.000 0.520 108 K N 0.295 120.666 120.400 -0.049 0.000 2.172 108 K HA 0.468 4.787 4.320 -0.002 0.000 0.276 108 K C 1.083 177.648 176.600 -0.059 0.000 1.013 108 K CA -0.682 55.564 56.287 -0.068 0.000 0.913 108 K CB 0.939 33.402 32.500 -0.062 0.000 1.055 108 K HN 0.285 nan 8.250 nan 0.000 0.461 109 R N 0.873 121.327 120.500 -0.077 0.000 2.707 109 R HA 0.032 4.371 4.340 -0.002 0.000 0.270 109 R C 1.399 177.653 176.300 -0.076 0.000 1.083 109 R CA -0.477 55.590 56.100 -0.055 0.000 1.182 109 R CB 0.393 30.656 30.300 -0.062 0.000 1.084 109 R HN 0.362 nan 8.270 nan 0.000 0.528 110 V N 0.878 120.768 119.914 -0.039 0.000 2.343 110 V HA -0.292 3.827 4.120 -0.002 0.000 0.247 110 V C 2.367 178.318 176.094 -0.238 0.000 1.051 110 V CA 2.348 64.625 62.300 -0.038 0.000 1.036 110 V CB -0.750 31.135 31.823 0.103 0.000 0.654 110 V HN 0.995 nan 8.190 nan 0.000 0.451 111 S N 0.553 115.931 115.700 -0.538 0.000 2.380 111 S HA -0.326 4.143 4.470 -0.002 0.000 0.229 111 S C 1.778 176.082 174.600 -0.495 0.000 1.043 111 S CA 2.040 59.595 58.200 -1.075 0.000 1.038 111 S CB -0.571 62.095 63.200 -0.890 0.000 0.872 111 S HN 0.759 nan 8.310 nan 0.000 0.456 112 E N 1.022 121.054 120.200 -0.281 0.000 2.107 112 E HA 0.077 4.426 4.350 -0.002 0.000 0.191 112 E C 2.076 178.600 176.600 -0.127 0.000 0.982 112 E CA 1.064 57.362 56.400 -0.171 0.000 0.809 112 E CB -0.331 29.292 29.700 -0.128 0.000 0.756 112 E HN 0.591 nan 8.360 nan 0.000 0.459 113 I N 0.715 121.217 120.570 -0.114 0.000 2.226 113 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 113 I C 2.311 178.389 176.117 -0.064 0.000 1.100 113 I CA 0.784 62.042 61.300 -0.070 0.000 1.374 113 I CB -0.221 37.753 38.000 -0.043 0.000 1.057 113 I HN -0.019 nan 8.210 nan 0.000 0.413 114 V N 0.579 120.441 119.914 -0.086 0.000 2.343 114 V HA -0.287 3.832 4.120 -0.002 0.000 0.247 114 V C 2.695 178.759 176.094 -0.050 0.000 1.051 114 V CA 2.183 64.458 62.300 -0.042 0.000 1.036 114 V CB -0.617 31.206 31.823 0.000 0.000 0.654 114 V HN 0.491 nan 8.190 nan 0.000 0.451 115 E N -0.290 119.854 120.200 -0.094 0.000 2.077 115 E HA -0.291 4.058 4.350 -0.002 0.000 0.193 115 E C 2.249 178.820 176.600 -0.049 0.000 0.989 115 E CA 1.794 58.153 56.400 -0.069 0.000 0.800 115 E CB -0.243 29.403 29.700 -0.090 0.000 0.746 115 E HN 0.825 nan 8.360 nan 0.000 0.452 116 E N -0.854 119.315 120.200 -0.052 0.000 2.072 116 E HA -0.085 4.263 4.350 -0.002 0.000 0.190 116 E C 2.218 178.798 176.600 -0.033 0.000 0.982 116 E CA 1.470 57.845 56.400 -0.040 0.000 0.803 116 E CB -0.110 29.565 29.700 -0.041 0.000 0.755 116 E HN 0.551 nan 8.360 nan 0.000 0.453 117 I N -0.137 120.414 120.570 -0.032 0.000 2.810 117 I HA -0.099 4.070 4.170 -0.002 0.000 0.262 117 I C 2.001 178.102 176.117 -0.027 0.000 1.131 117 I CA 0.414 61.697 61.300 -0.029 0.000 1.453 117 I CB 0.197 38.180 38.000 -0.028 0.000 1.161 117 I HN 0.105 nan 8.210 nan 0.000 0.444 118 L N -0.358 120.852 121.223 -0.022 0.000 2.445 118 L HA 0.357 4.696 4.340 -0.002 0.000 0.207 118 L C 1.559 178.421 176.870 -0.014 0.000 1.053 118 L CA 0.667 55.496 54.840 -0.019 0.000 0.841 118 L CB -0.276 41.777 42.059 -0.010 0.000 1.074 118 L HN 0.379 nan 8.230 nan 0.000 0.479 119 G N 1.128 109.922 108.800 -0.011 0.000 2.198 119 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.260 119 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.260 119 G C 0.271 175.174 174.900 0.004 0.000 1.025 119 G CA 0.281 45.376 45.100 -0.008 0.000 0.769 119 G HN 0.479 nan 8.290 nan 0.000 0.507 120 C N -1.952 117.359 119.300 0.018 0.000 2.349 120 C HA 0.889 5.348 4.460 -0.002 0.000 0.361 120 C C -1.338 173.687 174.990 0.059 0.000 1.189 120 C CA -2.716 56.317 59.018 0.025 0.000 2.155 120 C CB 1.165 28.914 27.740 0.015 0.000 2.336 120 C HN 0.274 nan 8.230 nan 0.000 0.540 121 P HA 0.116 nan 4.420 nan 0.000 0.264 121 P C -1.244 176.133 177.300 0.128 0.000 1.179 121 P CA 0.665 63.810 63.100 0.074 0.000 0.763 121 P CB -0.012 31.709 31.700 0.035 0.000 0.806 122 Y N 1.778 122.081 120.300 0.005 0.000 2.462 122 Y HA 0.640 5.189 4.550 -0.002 0.000 0.346 122 Y C -1.055 174.856 175.900 0.019 0.000 0.976 122 Y CA -0.782 57.324 58.100 0.011 0.000 1.044 122 Y CB 1.634 40.099 38.460 0.007 0.000 1.230 122 Y HN 0.547 nan 8.280 nan 0.000 0.455 123 A N 4.260 126.672 122.820 -0.679 0.000 2.539 123 A HA 0.770 5.089 4.320 -0.002 0.000 0.296 123 A C -2.127 175.023 177.584 -0.724 0.000 1.073 123 A CA -0.693 51.047 52.037 -0.495 0.000 0.700 123 A CB 1.776 20.664 19.000 -0.187 0.000 1.296 123 A HN 0.940 nan 8.150 nan 0.000 0.405 124 V N 2.327 122.048 119.914 -0.322 0.000 2.577 124 V HA 0.687 4.806 4.120 -0.002 0.000 0.303 124 V C -1.236 174.835 176.094 -0.039 0.000 1.042 124 V CA -0.616 61.589 62.300 -0.159 0.000 0.872 124 V CB 1.337 33.187 31.823 0.045 0.000 0.998 124 V HN 0.997 nan 8.190 nan 0.000 0.423 125 L N 6.085 127.299 121.223 -0.015 0.000 2.295 125 L HA 0.870 5.209 4.340 -0.002 0.000 0.285 125 L C -0.308 176.621 176.870 0.099 0.000 1.035 125 L CA 0.399 55.276 54.840 0.061 0.000 0.806 125 L CB 1.734 43.843 42.059 0.083 0.000 1.214 125 L HN 0.787 nan 8.230 nan 0.000 0.426 126 S N 2.840 118.597 115.700 0.096 0.000 2.563 126 S HA 0.870 5.339 4.470 -0.002 0.000 0.279 126 S C -0.682 173.939 174.600 0.036 0.000 1.155 126 S CA 0.144 58.387 58.200 0.071 0.000 0.928 126 S CB 1.379 64.610 63.200 0.052 0.000 1.107 126 S HN 1.167 nan 8.310 nan 0.000 0.462 127 G N 3.043 111.843 108.800 -0.001 0.000 2.340 127 G HA2 0.497 4.456 3.960 -0.002 0.000 0.299 127 G HA3 0.497 4.456 3.960 -0.002 0.000 0.299 127 G C -3.468 171.377 174.900 -0.091 0.000 1.291 127 G CA -0.650 44.429 45.100 -0.034 0.000 0.841 127 G HN 0.452 nan 8.290 nan 0.000 0.500 128 P HA 0.263 nan 4.420 nan 0.000 0.271 128 P C -0.192 177.012 177.300 -0.160 0.000 1.380 128 P CA 0.199 63.216 63.100 -0.139 0.000 0.992 128 P CB 0.567 32.228 31.700 -0.065 0.000 1.230 129 S N 2.324 117.848 115.700 -0.293 0.000 2.440 129 S HA 0.141 4.610 4.470 -0.002 0.000 0.142 129 S C -0.095 174.205 174.600 -0.499 0.000 1.578 129 S CA -0.779 57.252 58.200 -0.282 0.000 1.260 129 S CB -0.569 62.508 63.200 -0.205 0.000 1.407 129 S HN 0.314 nan 8.310 nan 0.000 0.392 130 H N 1.888 120.829 119.070 -0.215 0.000 3.004 130 H HA 0.248 4.803 4.556 -0.001 0.000 0.316 130 H C 1.712 176.868 175.328 -0.286 0.000 1.014 130 H CA 0.747 56.648 56.048 -0.245 0.000 1.454 130 H CB 1.387 31.056 29.762 -0.155 0.000 1.472 130 H HN 0.733 nan 8.280 nan 0.000 0.571 131 A N 4.365 127.082 122.820 -0.171 0.000 1.978 131 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 131 A C 2.161 179.748 177.584 0.004 0.000 1.170 131 A CA 1.546 53.592 52.037 0.016 0.000 0.636 131 A CB -0.112 19.024 19.000 0.227 0.000 0.810 131 A HN 0.678 nan 8.150 nan 0.000 0.448 132 E N 0.283 120.383 120.200 -0.166 0.000 2.085 132 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 132 E C 1.942 178.384 176.600 -0.263 0.000 0.994 132 E CA 1.612 57.836 56.400 -0.293 0.000 0.801 132 E CB -0.190 29.104 29.700 -0.676 0.000 0.743 132 E HN 0.751 nan 8.360 nan 0.000 0.453 133 E N 0.038 120.075 120.200 -0.272 0.000 2.158 133 E HA -0.069 4.280 4.350 -0.002 0.000 0.191 133 E C 2.128 178.741 176.600 0.021 0.000 0.982 133 E CA 0.763 57.104 56.400 -0.098 0.000 0.823 133 E CB 0.126 29.815 29.700 -0.018 0.000 0.766 133 E HN 0.103 nan 8.360 nan 0.000 0.468 134 V N 1.765 121.740 119.914 0.101 0.000 2.343 134 V HA -0.252 3.867 4.120 -0.002 0.000 0.247 134 V C 2.437 178.606 176.094 0.125 0.000 1.051 134 V CA 1.840 64.288 62.300 0.248 0.000 1.036 134 V CB -0.720 31.352 31.823 0.416 0.000 0.654 134 V HN 0.269 nan 8.190 nan 0.000 0.451 135 A N -0.440 122.427 122.820 0.078 0.000 1.978 135 A HA -0.215 4.104 4.320 -0.002 0.000 0.220 135 A C 2.150 179.698 177.584 -0.060 0.000 1.170 135 A CA 1.670 53.719 52.037 0.019 0.000 0.636 135 A CB -0.374 18.644 19.000 0.030 0.000 0.810 135 A HN 0.560 nan 8.150 nan 0.000 0.448 136 K N -0.728 119.626 120.400 -0.076 0.000 2.458 136 K HA 0.102 4.421 4.320 -0.002 0.000 0.194 136 K C -0.390 176.091 176.600 -0.199 0.000 1.024 136 K CA 0.117 56.343 56.287 -0.102 0.000 1.108 136 K CB 0.095 32.564 32.500 -0.053 0.000 0.846 136 K HN 0.430 nan 8.250 nan 0.000 0.518 137 K N 0.974 121.158 120.400 -0.360 0.000 3.117 137 K HA -0.175 4.144 4.320 -0.002 0.000 0.269 137 K C -0.597 175.784 176.600 -0.365 0.000 1.098 137 K CA 0.359 56.133 56.287 -0.854 0.000 0.785 137 K CB -1.791 30.154 32.500 -0.924 0.000 1.242 137 K HN 0.224 nan 8.250 nan 0.000 0.491 138 L N 0.766 121.938 121.223 -0.086 0.000 2.375 138 L HA 0.306 4.645 4.340 -0.002 0.000 0.271 138 L C -1.822 175.155 176.870 0.178 0.000 1.107 138 L CA -2.299 52.571 54.840 0.049 0.000 0.806 138 L CB 0.449 42.543 42.059 0.060 0.000 1.146 138 L HN -0.173 nan 8.230 nan 0.000 0.447 139 P HA 0.052 nan 4.420 nan 0.000 0.262 139 P C -0.979 176.421 177.300 0.166 0.000 1.182 139 P CA 0.312 63.528 63.100 0.193 0.000 0.761 139 P CB 0.544 32.321 31.700 0.129 0.000 0.795 140 T N 1.794 116.442 114.554 0.158 0.000 2.933 140 T HA 0.695 5.044 4.350 -0.002 0.000 0.305 140 T C -1.074 173.559 174.700 -0.111 0.000 1.092 140 T CA -0.447 61.692 62.100 0.065 0.000 1.008 140 T CB 1.827 70.818 68.868 0.206 0.000 1.102 140 T HN 0.300 nan 8.240 nan 0.000 0.469 141 A N 2.127 124.875 122.820 -0.120 0.000 2.393 141 A HA 0.940 5.259 4.320 -0.002 0.000 0.306 141 A C -0.409 177.088 177.584 -0.145 0.000 1.050 141 A CA -0.766 51.205 52.037 -0.109 0.000 0.724 141 A CB 1.125 20.196 19.000 0.119 0.000 1.248 141 A HN 1.137 nan 8.150 nan 0.000 0.424 142 V N -1.019 118.787 119.914 -0.181 0.000 3.141 142 V HA 0.910 5.029 4.120 -0.002 0.000 0.312 142 V C -0.168 175.958 176.094 0.053 0.000 1.157 142 V CA -0.509 61.747 62.300 -0.074 0.000 1.041 142 V CB 1.360 33.136 31.823 -0.079 0.000 1.071 142 V HN 0.921 nan 8.190 nan 0.000 0.441 143 T N 1.429 116.019 114.554 0.060 0.000 2.925 143 T HA 0.759 5.108 4.350 -0.002 0.000 0.285 143 T C -1.222 173.520 174.700 0.070 0.000 1.021 143 T CA -0.379 61.770 62.100 0.082 0.000 1.042 143 T CB 1.174 70.073 68.868 0.053 0.000 1.037 143 T HN 1.053 nan 8.240 nan 0.000 0.481 144 L N 3.485 124.748 121.223 0.067 0.000 2.406 144 L HA 0.860 5.199 4.340 -0.002 0.000 0.272 144 L C -0.983 175.909 176.870 0.037 0.000 0.980 144 L CA -0.350 54.522 54.840 0.053 0.000 0.831 144 L CB 1.315 43.412 42.059 0.063 0.000 1.253 144 L HN 0.716 nan 8.230 nan 0.000 0.406 145 A N 3.275 126.110 122.820 0.024 0.000 2.365 145 A HA 1.025 5.344 4.320 -0.002 0.000 0.318 145 A C 0.110 177.707 177.584 0.021 0.000 1.091 145 A CA 0.162 52.216 52.037 0.029 0.000 0.763 145 A CB 1.259 20.280 19.000 0.036 0.000 1.248 145 A HN 1.716 nan 8.150 nan 0.000 0.442 146 G N 0.674 109.494 108.800 0.033 0.000 2.293 146 G HA2 0.193 4.152 3.960 -0.002 0.000 0.282 146 G HA3 0.193 4.152 3.960 -0.002 0.000 0.282 146 G C -0.918 173.999 174.900 0.029 0.000 1.299 146 G CA -0.608 44.518 45.100 0.043 0.000 1.018 146 G HN 0.858 nan 8.290 nan 0.000 0.478 147 E N 1.168 121.386 120.200 0.031 0.000 2.354 147 E HA 0.410 4.759 4.350 -0.002 0.000 0.269 147 E C 0.308 176.915 176.600 0.011 0.000 1.036 147 E CA -0.060 56.355 56.400 0.025 0.000 0.876 147 E CB 0.335 30.056 29.700 0.036 0.000 1.009 147 E HN 0.518 nan 8.360 nan 0.000 0.416 148 N N 1.162 119.870 118.700 0.013 0.000 2.747 148 N HA -0.207 4.532 4.740 -0.002 0.000 0.249 148 N C 0.702 176.225 175.510 0.022 0.000 1.107 148 N CA 1.053 54.111 53.050 0.013 0.000 0.707 148 N CB -1.522 36.968 38.487 0.006 0.000 1.054 148 N HN 0.570 nan 8.380 nan 0.000 0.555 149 S N -1.494 114.219 115.700 0.022 0.000 2.406 149 S HA -0.107 4.362 4.470 -0.002 0.000 0.228 149 S C 1.904 176.522 174.600 0.030 0.000 1.020 149 S CA 1.145 59.362 58.200 0.028 0.000 0.965 149 S CB 0.192 63.408 63.200 0.026 0.000 0.798 149 S HN 0.282 nan 8.310 nan 0.000 0.488 150 K N 1.202 121.616 120.400 0.023 0.000 2.009 150 K HA -0.064 4.255 4.320 -0.002 0.000 0.210 150 K C 2.297 178.911 176.600 0.022 0.000 1.049 150 K CA 1.761 58.059 56.287 0.019 0.000 0.929 150 K CB -0.977 31.532 32.500 0.014 0.000 0.714 150 K HN 0.677 nan 8.250 nan 0.000 0.440 151 E N 0.521 120.737 120.200 0.027 0.000 2.085 151 E HA -0.083 4.266 4.350 -0.002 0.000 0.194 151 E C 1.976 178.614 176.600 0.064 0.000 0.994 151 E CA 1.630 58.052 56.400 0.036 0.000 0.801 151 E CB -0.314 29.404 29.700 0.030 0.000 0.743 151 E HN 0.405 nan 8.360 nan 0.000 0.453 152 L N 0.200 121.470 121.223 0.078 0.000 2.017 152 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 152 L C 2.817 179.743 176.870 0.092 0.000 1.073 152 L CA 1.693 56.607 54.840 0.123 0.000 0.745 152 L CB -0.562 41.571 42.059 0.123 0.000 0.894 152 L HN 0.313 nan 8.230 nan 0.000 0.432 153 Q N 0.672 120.507 119.800 0.057 0.000 2.096 153 Q HA -0.330 4.009 4.340 -0.002 0.000 0.208 153 Q C 2.274 178.279 176.000 0.008 0.000 0.993 153 Q CA 2.387 58.206 55.803 0.027 0.000 0.862 153 Q CB -0.086 28.651 28.738 -0.002 0.000 0.915 153 Q HN 0.342 nan 8.270 nan 0.000 0.416 154 K N -0.073 120.333 120.400 0.010 0.000 2.026 154 K HA -0.185 4.134 4.320 -0.002 0.000 0.208 154 K C 2.043 178.639 176.600 -0.006 0.000 1.048 154 K CA 1.561 57.847 56.287 -0.003 0.000 0.929 154 K CB -0.018 32.486 32.500 0.006 0.000 0.713 154 K HN 0.161 nan 8.250 nan 0.000 0.439 155 R N -0.088 120.426 120.500 0.023 0.000 2.193 155 R HA 0.077 4.416 4.340 -0.002 0.000 0.213 155 R C 2.175 178.411 176.300 -0.106 0.000 1.055 155 R CA 0.855 56.956 56.100 0.001 0.000 0.995 155 R CB 0.023 30.399 30.300 0.127 0.000 0.893 155 R HN 0.266 nan 8.270 nan 0.000 0.459 156 I N -0.154 120.371 120.570 -0.075 0.000 2.585 156 I HA -0.047 4.122 4.170 -0.002 0.000 0.254 156 I C 0.518 176.584 176.117 -0.084 0.000 1.129 156 I CA 0.203 61.420 61.300 -0.138 0.000 1.455 156 I CB 0.096 38.120 38.000 0.040 0.000 1.111 156 I HN -0.087 nan 8.210 nan 0.000 0.433 157 S N 1.118 116.808 115.700 -0.018 0.000 2.568 157 S HA 0.184 4.653 4.470 -0.002 0.000 0.282 157 S C 0.302 174.837 174.600 -0.108 0.000 1.338 157 S CA 0.014 58.206 58.200 -0.013 0.000 1.045 157 S CB 0.437 63.601 63.200 -0.060 0.000 0.873 157 S HN 0.493 nan 8.310 nan 0.000 0.516 158 T N -0.966 113.490 114.554 -0.163 0.000 2.864 158 T HA 0.417 4.766 4.350 -0.002 0.000 0.289 158 T C 0.989 175.559 174.700 -0.218 0.000 1.082 158 T CA -0.896 61.040 62.100 -0.274 0.000 1.009 158 T CB 0.920 69.416 68.868 -0.620 0.000 1.234 158 T HN 0.518 nan 8.240 nan 0.000 0.526 159 E N 0.615 120.739 120.200 -0.126 0.000 2.164 159 E HA -0.324 4.025 4.350 -0.002 0.000 0.206 159 E C 1.285 177.916 176.600 0.051 0.000 1.032 159 E CA 2.325 58.725 56.400 0.001 0.000 0.832 159 E CB -0.961 28.801 29.700 0.104 0.000 0.742 159 E HN 0.876 nan 8.360 nan 0.000 0.460 160 Y N -2.301 118.051 120.300 0.086 0.000 2.444 160 Y HA 0.403 4.952 4.550 -0.001 0.000 0.249 160 Y C 0.142 176.151 175.900 0.182 0.000 1.134 160 Y CA -1.186 56.980 58.100 0.111 0.000 1.261 160 Y CB 0.268 38.792 38.460 0.108 0.000 1.143 160 Y HN -0.019 nan 8.280 nan 0.000 0.523 161 F N 2.316 122.029 119.950 -0.395 0.000 2.532 161 F HA 0.603 5.129 4.527 -0.002 0.000 0.365 161 F C -0.650 175.056 175.800 -0.158 0.000 1.112 161 F CA -1.077 56.800 58.000 -0.206 0.000 1.082 161 F CB 0.788 39.602 39.000 -0.310 0.000 1.319 161 F HN -0.302 nan 8.300 nan 0.000 0.457 162 R N 3.390 123.694 120.500 -0.326 0.000 2.294 162 R HA 0.693 5.032 4.340 -0.002 0.000 0.319 162 R C -0.984 175.073 176.300 -0.406 0.000 0.984 162 R CA -0.740 55.173 56.100 -0.312 0.000 0.861 162 R CB 1.585 31.746 30.300 -0.233 0.000 1.104 162 R HN 0.418 nan 8.270 nan 0.000 0.451 163 V N 4.679 124.377 119.914 -0.361 0.000 2.347 163 V HA 0.452 4.571 4.120 -0.002 0.000 0.280 163 V C -0.822 175.043 176.094 -0.381 0.000 1.021 163 V CA -0.874 61.283 62.300 -0.239 0.000 0.847 163 V CB 0.827 32.620 31.823 -0.049 0.000 0.990 163 V HN 0.765 nan 8.190 nan 0.000 0.444 164 Y N 2.330 122.604 120.300 -0.042 0.000 2.361 164 Y HA 0.584 5.132 4.550 -0.002 0.000 0.332 164 Y C 0.990 176.883 175.900 -0.012 0.000 1.101 164 Y CA -0.653 57.432 58.100 -0.026 0.000 1.137 164 Y CB 1.880 40.319 38.460 -0.034 0.000 1.207 164 Y HN 0.701 nan 8.280 nan 0.000 0.463 165 T N -0.216 114.413 114.554 0.125 0.000 2.902 165 T HA 0.732 5.081 4.350 -0.002 0.000 0.283 165 T C -0.131 174.612 174.700 0.071 0.000 1.009 165 T CA -0.729 61.416 62.100 0.076 0.000 1.051 165 T CB 0.897 69.793 68.868 0.047 0.000 0.999 165 T HN 0.917 nan 8.240 nan 0.000 0.474 166 C N 1.021 120.349 119.300 0.047 0.000 3.336 166 C HA 0.694 5.153 4.460 -0.002 0.000 0.352 166 C C 0.714 175.719 174.990 0.024 0.000 1.567 166 C CA -0.775 58.260 59.018 0.029 0.000 1.328 166 C CB 0.819 28.567 27.740 0.012 0.000 1.922 166 C HN 0.961 nan 8.230 nan 0.000 0.439 167 E N -0.283 119.928 120.200 0.018 0.000 2.489 167 E HA 0.063 4.412 4.350 -0.002 0.000 0.204 167 E C -0.667 175.947 176.600 0.024 0.000 1.006 167 E CA 0.271 56.684 56.400 0.023 0.000 0.936 167 E CB 0.238 29.951 29.700 0.021 0.000 1.002 167 E HN 0.676 nan 8.360 nan 0.000 0.488 168 D N 1.455 121.861 120.400 0.009 0.000 2.522 168 D HA 0.060 4.699 4.640 -0.002 0.000 0.218 168 D C 1.106 177.417 176.300 0.018 0.000 1.149 168 D CA -0.183 53.819 54.000 0.005 0.000 0.981 168 D CB 0.646 41.425 40.800 -0.035 0.000 1.041 168 D HN -0.226 nan 8.370 nan 0.000 0.518 169 V N 2.624 122.572 119.914 0.056 0.000 2.287 169 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 169 V C 2.483 178.631 176.094 0.089 0.000 1.053 169 V CA 1.348 63.707 62.300 0.099 0.000 1.027 169 V CB -0.445 31.470 31.823 0.153 0.000 0.646 169 V HN 0.421 nan 8.190 nan 0.000 0.447 170 V N 0.983 120.942 119.914 0.075 0.000 2.332 170 V HA -0.200 3.919 4.120 -0.002 0.000 0.248 170 V C 2.642 178.803 176.094 0.112 0.000 1.055 170 V CA 2.250 64.606 62.300 0.093 0.000 1.038 170 V CB -1.515 30.370 31.823 0.104 0.000 0.651 170 V HN 0.617 nan 8.190 nan 0.000 0.450 171 G N -0.275 108.555 108.800 0.049 0.000 2.418 171 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.217 171 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.217 171 G C 1.669 176.493 174.900 -0.128 0.000 1.158 171 G CA 1.182 46.233 45.100 -0.082 0.000 0.771 171 G HN 0.380 nan 8.290 nan 0.000 0.545 172 V N 0.770 120.643 119.914 -0.068 0.000 2.343 172 V HA -0.177 3.942 4.120 -0.002 0.000 0.247 172 V C 2.692 178.817 176.094 0.052 0.000 1.051 172 V CA 2.185 64.471 62.300 -0.023 0.000 1.036 172 V CB -0.492 31.334 31.823 0.006 0.000 0.654 172 V HN 0.464 nan 8.190 nan 0.000 0.451 173 E N -0.185 120.070 120.200 0.092 0.000 2.077 173 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 173 E C 2.202 178.883 176.600 0.135 0.000 0.989 173 E CA 1.461 57.931 56.400 0.116 0.000 0.800 173 E CB -0.161 29.609 29.700 0.116 0.000 0.746 173 E HN 0.554 nan 8.360 nan 0.000 0.452 174 I N 0.925 121.607 120.570 0.187 0.000 2.353 174 I HA -0.204 3.965 4.170 -0.002 0.000 0.248 174 I C 2.525 178.807 176.117 0.275 0.000 1.119 174 I CA 0.683 62.151 61.300 0.280 0.000 1.417 174 I CB -0.212 38.062 38.000 0.457 0.000 1.078 174 I HN 0.059 nan 8.210 nan 0.000 0.421 175 A N 0.866 123.858 122.820 0.287 0.000 1.877 175 A HA -0.111 4.208 4.320 -0.002 0.000 0.216 175 A C 2.419 180.091 177.584 0.146 0.000 1.186 175 A CA 1.874 54.075 52.037 0.273 0.000 0.620 175 A CB -1.379 17.725 19.000 0.173 0.000 0.822 175 A HN 0.440 nan 8.150 nan 0.000 0.443 176 G N -0.679 108.181 108.800 0.101 0.000 2.408 176 G HA2 0.059 4.018 3.960 -0.002 0.000 0.217 176 G HA3 0.059 4.018 3.960 -0.002 0.000 0.217 176 G C 1.720 176.660 174.900 0.066 0.000 1.150 176 G CA 1.403 46.544 45.100 0.067 0.000 0.776 176 G HN 0.757 nan 8.290 nan 0.000 0.542 177 A N 0.468 123.335 122.820 0.078 0.000 1.855 177 A HA 0.131 4.450 4.320 -0.002 0.000 0.215 177 A C 2.259 179.863 177.584 0.033 0.000 1.191 177 A CA 1.304 53.377 52.037 0.059 0.000 0.613 177 A CB -0.424 18.612 19.000 0.060 0.000 0.829 177 A HN 0.276 nan 8.150 nan 0.000 0.442 178 L N 0.133 121.371 121.223 0.025 0.000 2.395 178 L HA -0.067 4.272 4.340 -0.002 0.000 0.218 178 L C 2.286 179.162 176.870 0.010 0.000 1.130 178 L CA 1.915 56.740 54.840 -0.026 0.000 0.826 178 L CB -0.439 41.568 42.059 -0.087 0.000 0.941 178 L HN 0.604 nan 8.230 nan 0.000 0.451 179 K N -1.473 118.954 120.400 0.045 0.000 2.217 179 K HA -0.065 4.254 4.320 -0.002 0.000 0.202 179 K C 1.678 178.303 176.600 0.042 0.000 1.051 179 K CA 1.108 57.424 56.287 0.048 0.000 0.952 179 K CB -0.560 31.974 32.500 0.057 0.000 0.736 179 K HN 0.072 nan 8.250 nan 0.000 0.453 180 N N 0.817 119.543 118.700 0.042 0.000 2.223 180 N HA -0.104 4.635 4.740 -0.002 0.000 0.185 180 N C 1.630 177.172 175.510 0.052 0.000 1.016 180 N CA 1.373 54.453 53.050 0.051 0.000 0.863 180 N CB -0.270 38.250 38.487 0.055 0.000 0.983 180 N HN 0.111 nan 8.380 nan 0.000 0.429 181 V N 1.633 121.569 119.914 0.036 0.000 2.307 181 V HA -0.151 3.968 4.120 -0.002 0.000 0.245 181 V C 2.226 178.340 176.094 0.033 0.000 1.045 181 V CA 0.988 63.309 62.300 0.035 0.000 1.024 181 V CB -0.322 31.502 31.823 0.002 0.000 0.651 181 V HN 0.185 nan 8.190 nan 0.000 0.449 182 I N 0.943 121.528 120.570 0.024 0.000 2.286 182 I HA -0.203 3.965 4.170 -0.002 0.000 0.248 182 I C 2.699 178.832 176.117 0.026 0.000 1.115 182 I CA 1.884 63.199 61.300 0.024 0.000 1.392 182 I CB -1.766 36.252 38.000 0.030 0.000 1.065 182 I HN 0.310 nan 8.210 nan 0.000 0.418 183 A N 1.067 123.909 122.820 0.037 0.000 1.972 183 A HA -0.159 4.160 4.320 -0.002 0.000 0.219 183 A C 2.396 179.998 177.584 0.029 0.000 1.169 183 A CA 1.222 53.283 52.037 0.039 0.000 0.635 183 A CB -0.690 18.345 19.000 0.059 0.000 0.810 183 A HN 0.376 nan 8.150 nan 0.000 0.446 184 I N -0.219 120.378 120.570 0.046 0.000 2.127 184 I HA -0.326 3.843 4.170 -0.002 0.000 0.241 184 I C 3.005 179.096 176.117 -0.043 0.000 1.075 184 I CA 1.207 62.530 61.300 0.037 0.000 1.334 184 I CB -0.411 37.648 38.000 0.098 0.000 1.040 184 I HN 0.363 nan 8.210 nan 0.000 0.405 185 A N 0.695 123.496 122.820 -0.032 0.000 1.908 185 A HA -0.219 4.100 4.320 -0.002 0.000 0.218 185 A C 2.528 180.055 177.584 -0.095 0.000 1.181 185 A CA 2.063 54.063 52.037 -0.062 0.000 0.627 185 A CB -0.886 18.104 19.000 -0.017 0.000 0.818 185 A HN 0.469 nan 8.150 nan 0.000 0.445 186 A N -0.549 122.238 122.820 -0.056 0.000 1.902 186 A HA 0.131 4.450 4.320 -0.002 0.000 0.217 186 A C 2.442 179.957 177.584 -0.115 0.000 1.181 186 A CA 1.905 53.906 52.037 -0.060 0.000 0.623 186 A CB -1.429 17.564 19.000 -0.013 0.000 0.818 186 A HN 0.776 nan 8.150 nan 0.000 0.443 187 G N 0.058 108.793 108.800 -0.110 0.000 2.442 187 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.219 187 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.219 187 G C 1.504 176.237 174.900 -0.278 0.000 1.141 187 G CA 1.115 46.127 45.100 -0.148 0.000 0.763 187 G HN 0.482 nan 8.290 nan 0.000 0.554 188 I N 0.360 120.718 120.570 -0.355 0.000 2.194 188 I HA -0.209 3.960 4.170 -0.002 0.000 0.246 188 I C 2.689 178.197 176.117 -1.014 0.000 1.093 188 I CA 0.871 61.798 61.300 -0.623 0.000 1.355 188 I CB -0.158 37.508 38.000 -0.557 0.000 1.046 188 I HN 0.154 nan 8.210 nan 0.000 0.413 189 L N -0.069 120.729 121.223 -0.708 0.000 2.093 189 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 189 L C 2.064 178.647 176.870 -0.478 0.000 1.085 189 L CA 1.091 55.542 54.840 -0.648 0.000 0.755 189 L CB -0.664 41.271 42.059 -0.206 0.000 0.904 189 L HN 0.252 nan 8.230 nan 0.000 0.435 190 D N 0.149 120.363 120.400 -0.310 0.000 2.144 190 D HA -0.121 4.518 4.640 -0.002 0.000 0.200 190 D C 2.161 178.337 176.300 -0.206 0.000 0.978 190 D CA 1.450 55.338 54.000 -0.187 0.000 0.833 190 D CB -0.263 40.464 40.800 -0.122 0.000 0.961 190 D HN 0.331 nan 8.370 nan 0.000 0.470 191 G N -0.012 108.606 108.800 -0.302 0.000 2.443 191 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.219 191 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.219 191 G C 1.121 175.950 174.900 -0.120 0.000 1.131 191 G CA 0.086 45.058 45.100 -0.214 0.000 0.775 191 G HN 0.157 nan 8.290 nan 0.000 0.547 192 F N 0.755 120.473 119.950 -0.387 0.000 2.502 192 F HA 0.253 4.779 4.527 -0.002 0.000 0.298 192 F C 2.213 177.829 175.800 -0.306 0.000 1.111 192 F CA 0.222 57.911 58.000 -0.518 0.000 1.445 192 F CB -0.188 38.041 39.000 -1.284 0.000 1.081 192 F HN 0.326 nan 8.300 nan 0.000 0.558 193 G N -1.567 107.209 108.800 -0.039 0.000 2.425 193 G HA2 0.197 4.156 3.960 -0.002 0.000 0.177 193 G HA3 0.197 4.156 3.960 -0.002 0.000 0.177 193 G C 0.557 175.531 174.900 0.124 0.000 0.999 193 G CA -0.103 45.050 45.100 0.089 0.000 0.723 193 G HN 0.892 nan 8.290 nan 0.000 0.491 194 G N -0.785 108.054 108.800 0.064 0.000 2.830 194 G HA2 -0.000 3.959 3.960 -0.002 0.000 0.298 194 G HA3 -0.000 3.959 3.960 -0.002 0.000 0.298 194 G C -0.331 174.787 174.900 0.364 0.000 1.031 194 G CA 0.080 45.258 45.100 0.131 0.000 1.179 194 G HN 0.942 nan 8.290 nan 0.000 0.527 195 W N 2.790 124.127 121.300 0.062 0.000 2.253 195 W HA 0.463 5.122 4.660 -0.001 0.000 0.348 195 W C 0.571 177.115 176.519 0.042 0.000 0.920 195 W CA -1.392 55.993 57.345 0.067 0.000 1.518 195 W CB 0.441 29.970 29.460 0.114 0.000 1.446 195 W HN 0.475 nan 8.180 nan 0.000 0.361 196 D N 0.575 121.101 120.400 0.210 0.000 2.117 196 D HA -0.193 4.446 4.640 -0.002 0.000 0.198 196 D C 1.662 178.024 176.300 0.103 0.000 0.982 196 D CA 1.471 55.547 54.000 0.126 0.000 0.828 196 D CB -0.012 40.840 40.800 0.086 0.000 0.967 196 D HN 0.190 nan 8.370 nan 0.000 0.464 197 N N 0.962 119.714 118.700 0.087 0.000 2.120 197 N HA -0.112 4.627 4.740 -0.002 0.000 0.188 197 N C 1.764 177.323 175.510 0.083 0.000 1.024 197 N CA 1.360 54.446 53.050 0.059 0.000 0.852 197 N CB -0.477 38.024 38.487 0.024 0.000 1.003 197 N HN 0.142 nan 8.380 nan 0.000 0.424 198 A N 1.207 124.107 122.820 0.134 0.000 1.902 198 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 198 A C 2.172 179.843 177.584 0.144 0.000 1.181 198 A CA 1.545 53.686 52.037 0.173 0.000 0.623 198 A CB -0.501 18.696 19.000 0.328 0.000 0.818 198 A HN 0.285 nan 8.150 nan 0.000 0.443 199 K N -0.395 120.087 120.400 0.138 0.000 2.097 199 K HA -0.077 4.242 4.320 -0.002 0.000 0.206 199 K C 2.141 178.782 176.600 0.070 0.000 1.049 199 K CA 1.160 57.501 56.287 0.089 0.000 0.933 199 K CB -0.294 32.248 32.500 0.070 0.000 0.717 199 K HN 0.378 nan 8.250 nan 0.000 0.442 200 A N 1.005 123.865 122.820 0.067 0.000 1.930 200 A HA -0.056 4.263 4.320 -0.002 0.000 0.217 200 A C 2.293 179.907 177.584 0.050 0.000 1.175 200 A CA 1.672 53.740 52.037 0.053 0.000 0.627 200 A CB -0.653 18.375 19.000 0.046 0.000 0.815 200 A HN 0.457 nan 8.150 nan 0.000 0.443 201 A N -0.308 122.544 122.820 0.054 0.000 1.902 201 A HA -0.059 4.260 4.320 -0.002 0.000 0.217 201 A C 2.134 179.751 177.584 0.056 0.000 1.181 201 A CA 1.751 53.818 52.037 0.049 0.000 0.623 201 A CB -0.668 18.362 19.000 0.051 0.000 0.818 201 A HN 0.710 nan 8.150 nan 0.000 0.443 202 L N 0.155 121.417 121.223 0.066 0.000 2.012 202 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 202 L C 2.171 179.076 176.870 0.060 0.000 1.073 202 L CA 2.612 57.490 54.840 0.064 0.000 0.748 202 L CB -0.712 41.384 42.059 0.060 0.000 0.891 202 L HN 0.536 nan 8.230 nan 0.000 0.431 203 E N -1.272 118.962 120.200 0.056 0.000 2.110 203 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 203 E C 1.923 178.562 176.600 0.065 0.000 0.988 203 E CA 1.734 58.168 56.400 0.057 0.000 0.804 203 E CB -0.184 29.548 29.700 0.053 0.000 0.745 203 E HN 0.570 nan 8.360 nan 0.000 0.458 204 T N 0.499 115.088 114.554 0.059 0.000 2.777 204 T HA -0.155 4.194 4.350 -0.002 0.000 0.266 204 T C 1.831 176.578 174.700 0.079 0.000 1.040 204 T CA 1.181 63.315 62.100 0.057 0.000 1.141 204 T CB -0.099 68.788 68.868 0.032 0.000 0.868 204 T HN 0.134 nan 8.240 nan 0.000 0.444 205 R N 0.728 121.277 120.500 0.082 0.000 2.093 205 R HA 0.002 4.341 4.340 -0.002 0.000 0.224 205 R C 2.683 179.077 176.300 0.158 0.000 1.101 205 R CA 1.298 57.474 56.100 0.126 0.000 0.979 205 R CB -0.700 29.657 30.300 0.095 0.000 0.877 205 R HN 0.413 nan 8.270 nan 0.000 0.441 206 G N 1.628 110.488 108.800 0.099 0.000 2.446 206 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.217 206 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.217 206 G C 1.307 176.247 174.900 0.066 0.000 1.168 206 G CA 0.871 46.013 45.100 0.070 0.000 0.771 206 G HN 0.342 nan 8.290 nan 0.000 0.551 207 I N -0.607 120.019 120.570 0.092 0.000 2.286 207 I HA -0.097 4.072 4.170 -0.002 0.000 0.248 207 I C 2.319 178.472 176.117 0.059 0.000 1.115 207 I CA 0.656 62.010 61.300 0.091 0.000 1.392 207 I CB -0.399 37.673 38.000 0.120 0.000 1.065 207 I HN 0.313 nan 8.210 nan 0.000 0.418 208 Y N 1.444 121.724 120.300 -0.033 0.000 2.145 208 Y HA -0.257 4.292 4.550 -0.002 0.000 0.286 208 Y C 2.539 178.389 175.900 -0.084 0.000 1.145 208 Y CA 2.305 60.369 58.100 -0.059 0.000 1.148 208 Y CB -0.617 37.828 38.460 -0.024 0.000 0.981 208 Y HN 0.422 nan 8.280 nan 0.000 0.507 209 E N 0.137 120.231 120.200 -0.176 0.000 2.058 209 E HA -0.230 4.119 4.350 -0.002 0.000 0.194 209 E C 2.161 178.634 176.600 -0.212 0.000 0.997 209 E CA 2.063 58.325 56.400 -0.229 0.000 0.801 209 E CB -0.439 29.221 29.700 -0.066 0.000 0.746 209 E HN 0.621 nan 8.360 nan 0.000 0.450 210 I N 0.965 121.435 120.570 -0.167 0.000 2.179 210 I HA -0.282 3.887 4.170 -0.002 0.000 0.242 210 I C 2.623 178.474 176.117 -0.443 0.000 1.088 210 I CA 1.130 62.333 61.300 -0.161 0.000 1.357 210 I CB -0.414 37.554 38.000 -0.053 0.000 1.051 210 I HN 0.241 nan 8.210 nan 0.000 0.409 211 A N 0.649 123.005 122.820 -0.773 0.000 1.940 211 A HA -0.223 4.096 4.320 -0.002 0.000 0.219 211 A C 2.374 179.580 177.584 -0.631 0.000 1.176 211 A CA 1.579 52.835 52.037 -1.301 0.000 0.631 211 A CB -0.581 17.962 19.000 -0.760 0.000 0.814 211 A HN 0.320 nan 8.150 nan 0.000 0.446 212 R N -2.114 118.111 120.500 -0.457 0.000 2.081 212 R HA -0.094 4.245 4.340 -0.002 0.000 0.235 212 R C 1.983 178.212 176.300 -0.118 0.000 1.131 212 R CA 1.598 57.518 56.100 -0.300 0.000 0.960 212 R CB -0.469 29.591 30.300 -0.399 0.000 0.856 212 R HN 0.585 nan 8.270 nan 0.000 0.436 213 F N 1.139 120.969 119.950 -0.200 0.000 2.069 213 F HA -0.052 4.475 4.527 -0.001 0.000 0.298 213 F C 1.567 177.447 175.800 0.134 0.000 1.113 213 F CA 1.336 59.311 58.000 -0.043 0.000 1.214 213 F CB -0.727 38.280 39.000 0.012 0.000 0.978 213 F HN 0.007 nan 8.300 nan 0.000 0.474 217 F N 1.662 121.603 119.950 -0.015 0.000 2.668 217 F HA 0.534 5.060 4.527 -0.002 0.000 0.297 217 F C 1.547 177.324 175.800 -0.038 0.000 1.124 217 F CA 0.439 58.401 58.000 -0.063 0.000 1.353 217 F CB 0.381 39.368 39.000 -0.021 0.000 0.992 217 F HN 0.185 nan 8.300 nan 0.000 0.524 218 G N 0.254 109.082 108.800 0.047 0.000 2.136 218 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.242 218 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.242 218 G C 0.484 175.443 174.900 0.100 0.000 0.989 218 G CA -0.131 44.995 45.100 0.043 0.000 0.682 218 G HN 0.678 nan 8.290 nan 0.000 0.522 219 A N -0.381 122.546 122.820 0.178 0.000 2.386 219 A HA 0.520 4.839 4.320 -0.002 0.000 0.246 219 A C 0.445 178.141 177.584 0.186 0.000 1.089 219 A CA 0.488 52.645 52.037 0.201 0.000 0.790 219 A CB 0.411 19.625 19.000 0.356 0.000 1.042 219 A HN 0.398 nan 8.150 nan 0.000 0.497 220 D N -0.107 120.359 120.400 0.109 0.000 2.225 220 D HA 0.138 4.777 4.640 -0.002 0.000 0.248 220 D C 1.030 177.436 176.300 0.176 0.000 1.096 220 D CA -0.094 53.964 54.000 0.098 0.000 0.863 220 D CB 1.373 42.191 40.800 0.030 0.000 1.156 220 D HN 0.622 nan 8.370 nan 0.000 0.450 221 Q N 3.187 123.128 119.800 0.234 0.000 2.135 221 Q HA -0.265 4.074 4.340 -0.002 0.000 0.204 221 Q C 1.932 178.092 176.000 0.266 0.000 0.981 221 Q CA 2.369 58.371 55.803 0.332 0.000 0.856 221 Q CB 0.058 28.913 28.738 0.197 0.000 0.902 221 Q HN 0.522 nan 8.270 nan 0.000 0.425 222 K N -0.286 120.188 120.400 0.123 0.000 2.211 222 K HA -0.152 4.167 4.320 -0.002 0.000 0.204 222 K C 1.845 178.446 176.600 0.002 0.000 1.047 222 K CA 1.881 58.205 56.287 0.062 0.000 0.935 222 K CB -1.466 31.052 32.500 0.029 0.000 0.728 222 K HN 0.442 nan 8.250 nan 0.000 0.452 223 T N 0.546 115.038 114.554 -0.104 0.000 2.833 223 T HA 0.104 4.453 4.350 -0.002 0.000 0.269 223 T C 0.631 175.139 174.700 -0.321 0.000 1.054 223 T CA 0.744 62.674 62.100 -0.283 0.000 1.135 223 T CB -0.401 68.162 68.868 -0.508 0.000 0.869 223 T HN 0.443 nan 8.240 nan 0.000 0.466 227 L N 0.561 121.749 121.223 -0.059 0.000 2.131 227 L HA -0.030 4.309 4.340 -0.002 0.000 0.210 227 L C 3.203 180.059 176.870 -0.025 0.000 1.092 227 L CA 1.922 56.736 54.840 -0.044 0.000 0.759 227 L CB -0.355 41.672 42.059 -0.052 0.000 0.903 227 L HN 0.662 nan 8.230 nan 0.000 0.435 228 A N -0.420 122.383 122.820 -0.029 0.000 2.014 228 A HA 0.046 4.365 4.320 -0.002 0.000 0.218 228 A C 2.064 179.651 177.584 0.005 0.000 1.163 228 A CA 1.467 53.492 52.037 -0.021 0.000 0.652 228 A CB -0.600 18.373 19.000 -0.046 0.000 0.808 228 A HN 0.442 nan 8.150 nan 0.000 0.449 229 G N -0.658 108.153 108.800 0.019 0.000 2.543 229 G HA2 0.254 4.212 3.960 -0.002 0.000 0.221 229 G HA3 0.254 4.212 3.960 -0.002 0.000 0.221 229 G C 1.223 176.185 174.900 0.103 0.000 1.902 229 G CA 0.552 45.721 45.100 0.114 0.000 0.838 229 G HN 0.182 nan 8.290 nan 0.000 0.650 230 I N 2.195 122.824 120.570 0.099 0.000 2.226 230 I HA 0.004 4.173 4.170 -0.002 0.000 0.245 230 I C 2.757 178.902 176.117 0.047 0.000 1.100 230 I CA 1.712 63.059 61.300 0.078 0.000 1.374 230 I CB -0.794 37.250 38.000 0.074 0.000 1.057 230 I HN 0.227 nan 8.210 nan 0.000 0.413 231 G N -0.380 108.435 108.800 0.025 0.000 2.480 231 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.216 231 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.216 231 G C 1.568 176.472 174.900 0.006 0.000 1.200 231 G CA 1.081 46.186 45.100 0.008 0.000 0.782 231 G HN 0.400 nan 8.290 nan 0.000 0.554 232 D N -0.211 120.188 120.400 -0.002 0.000 2.117 232 D HA -0.032 4.607 4.640 -0.002 0.000 0.197 232 D C 1.630 177.933 176.300 0.006 0.000 0.987 232 D CA -0.065 53.921 54.000 -0.022 0.000 0.829 232 D CB -0.349 40.439 40.800 -0.021 0.000 0.961 232 D HN 0.158 nan 8.370 nan 0.000 0.460 236 T N -0.575 114.061 114.554 0.138 0.000 2.852 236 T HA -0.120 4.229 4.350 -0.002 0.000 0.256 236 T C 1.605 176.381 174.700 0.127 0.000 1.038 236 T CA 1.895 64.096 62.100 0.168 0.000 1.141 236 T CB -0.328 68.588 68.868 0.079 0.000 0.869 236 T HN 0.580 nan 8.240 nan 0.000 0.439 237 C N 2.258 121.608 119.300 0.083 0.000 2.419 237 C HA 0.059 4.518 4.460 -0.002 0.000 0.283 237 C C 2.167 177.183 174.990 0.044 0.000 1.373 237 C CA 0.333 59.383 59.018 0.054 0.000 1.781 237 C CB -1.077 26.690 27.740 0.045 0.000 1.886 237 C HN 0.564 nan 8.230 nan 0.000 0.520 238 N N -0.523 118.213 118.700 0.059 0.000 2.171 238 N HA 0.044 4.783 4.740 -0.002 0.000 0.212 238 N C 0.148 175.668 175.510 0.017 0.000 1.184 238 N CA 0.181 53.253 53.050 0.037 0.000 0.888 238 N CB 0.451 38.964 38.487 0.044 0.000 1.038 238 N HN 0.308 nan 8.380 nan 0.000 0.517 239 S N 1.111 116.828 115.700 0.027 0.000 2.508 239 S HA 0.191 4.660 4.470 -0.002 0.000 0.284 239 S C 1.471 175.971 174.600 -0.166 0.000 1.192 239 S CA -0.754 57.405 58.200 -0.069 0.000 1.070 239 S CB 1.327 64.486 63.200 -0.069 0.000 1.004 239 S HN 0.252 nan 8.310 nan 0.000 0.493 240 R N 2.933 123.265 120.500 -0.279 0.000 2.200 240 R HA -0.140 4.199 4.340 -0.002 0.000 0.234 240 R C 0.368 176.464 176.300 -0.340 0.000 1.127 240 R CA 1.715 57.623 56.100 -0.320 0.000 0.989 240 R CB -0.698 29.365 30.300 -0.396 0.000 0.869 240 R HN 0.728 nan 8.270 nan 0.000 0.459 241 Y N 1.414 121.532 120.300 -0.302 0.000 2.583 241 Y HA 0.123 4.672 4.550 -0.002 0.000 0.293 241 Y C 1.168 176.908 175.900 -0.266 0.000 1.157 241 Y CA 0.172 58.060 58.100 -0.353 0.000 1.315 241 Y CB 0.048 38.153 38.460 -0.591 0.000 1.021 241 Y HN 0.007 nan 8.280 nan 0.000 0.536 242 S N 0.491 116.156 115.700 -0.059 0.000 2.474 242 S HA 0.189 4.658 4.470 -0.002 0.000 0.276 242 S C 1.125 175.782 174.600 0.096 0.000 1.227 242 S CA -0.626 57.651 58.200 0.129 0.000 1.050 242 S CB 0.635 63.938 63.200 0.171 0.000 0.939 242 S HN 0.280 nan 8.310 nan 0.000 0.490 243 R N 3.926 124.495 120.500 0.115 0.000 2.090 243 R HA 0.091 4.430 4.340 -0.002 0.000 0.228 243 R C 2.107 178.470 176.300 0.105 0.000 1.110 243 R CA 1.470 57.625 56.100 0.090 0.000 0.973 243 R CB -0.254 30.094 30.300 0.079 0.000 0.869 243 R HN 0.635 nan 8.270 nan 0.000 0.440 244 N N 0.304 119.069 118.700 0.108 0.000 2.106 244 N HA -0.158 4.581 4.740 -0.002 0.000 0.188 244 N C 1.755 177.349 175.510 0.140 0.000 1.029 244 N CA 0.916 54.045 53.050 0.131 0.000 0.848 244 N CB -0.132 38.416 38.487 0.102 0.000 1.007 244 N HN 0.186 nan 8.380 nan 0.000 0.423 245 R N 1.480 122.034 120.500 0.089 0.000 2.083 245 R HA -0.116 4.223 4.340 -0.002 0.000 0.237 245 R C 2.193 178.507 176.300 0.023 0.000 1.137 245 R CA 1.295 57.420 56.100 0.041 0.000 0.951 245 R CB -0.079 30.237 30.300 0.027 0.000 0.851 245 R HN -0.012 nan 8.270 nan 0.000 0.434 246 R N 0.236 120.761 120.500 0.042 0.000 2.105 246 R HA -0.167 4.172 4.340 -0.002 0.000 0.239 246 R C 1.985 178.321 176.300 0.061 0.000 1.135 246 R CA 1.717 57.833 56.100 0.026 0.000 0.967 246 R CB -1.086 29.229 30.300 0.026 0.000 0.861 246 R HN 0.304 nan 8.270 nan 0.000 0.442 247 F N 0.149 120.065 119.950 -0.058 0.000 2.102 247 F HA 0.009 4.535 4.527 -0.002 0.000 0.298 247 F C 2.039 177.795 175.800 -0.074 0.000 1.105 247 F CA 2.048 60.007 58.000 -0.067 0.000 1.239 247 F CB -1.012 37.953 39.000 -0.057 0.000 0.991 247 F HN 0.132 nan 8.300 nan 0.000 0.474 248 G N -0.559 108.156 108.800 -0.141 0.000 2.440 248 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.218 248 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.218 248 G C 1.592 176.337 174.900 -0.259 0.000 1.154 248 G CA 0.842 45.783 45.100 -0.266 0.000 0.767 248 G HN 0.503 nan 8.290 nan 0.000 0.552 249 E N -0.051 120.045 120.200 -0.172 0.000 2.077 249 E HA -0.066 4.283 4.350 -0.002 0.000 0.193 249 E C 2.470 179.011 176.600 -0.099 0.000 0.989 249 E CA 0.641 56.950 56.400 -0.153 0.000 0.800 249 E CB -0.180 29.462 29.700 -0.097 0.000 0.746 249 E HN 0.478 nan 8.360 nan 0.000 0.452 250 L N 0.456 121.634 121.223 -0.075 0.000 2.156 250 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 250 L C 2.470 179.398 176.870 0.096 0.000 1.095 250 L CA 0.480 55.358 54.840 0.063 0.000 0.770 250 L CB -0.254 41.757 42.059 -0.080 0.000 0.914 250 L HN 0.218 nan 8.230 nan 0.000 0.439 251 I N 0.322 120.802 120.570 -0.151 0.000 2.163 251 I HA -0.310 3.859 4.170 -0.002 0.000 0.243 251 I C 2.838 178.889 176.117 -0.111 0.000 1.085 251 I CA 1.301 62.487 61.300 -0.189 0.000 1.347 251 I CB -0.478 37.285 38.000 -0.394 0.000 1.044 251 I HN 0.209 nan 8.210 nan 0.000 0.408 252 A N 0.729 123.461 122.820 -0.147 0.000 1.940 252 A HA -0.220 4.099 4.320 -0.002 0.000 0.219 252 A C 2.327 179.908 177.584 -0.005 0.000 1.176 252 A CA 1.573 53.552 52.037 -0.096 0.000 0.631 252 A CB -0.613 18.204 19.000 -0.305 0.000 0.814 252 A HN 0.366 nan 8.150 nan 0.000 0.446 253 R N -1.817 118.685 120.500 0.004 0.000 2.280 253 R HA 0.125 4.464 4.340 -0.002 0.000 0.207 253 R C 1.315 177.542 176.300 -0.120 0.000 1.043 253 R CA 0.640 56.740 56.100 0.001 0.000 1.006 253 R CB -0.078 30.285 30.300 0.104 0.000 0.885 253 R HN 0.727 nan 8.270 nan 0.000 0.467 254 G N -0.592 108.136 108.800 -0.120 0.000 2.205 254 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.180 254 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.180 254 G C -0.036 174.708 174.900 -0.260 0.000 1.004 254 G CA -0.767 44.212 45.100 -0.203 0.000 0.670 254 G HN 0.107 nan 8.290 nan 0.000 0.496 255 F N 1.788 121.696 119.950 -0.071 0.000 2.418 255 F HA 0.369 4.895 4.527 -0.002 0.000 0.341 255 F C 1.065 176.817 175.800 -0.080 0.000 1.120 255 F CA -0.586 57.376 58.000 -0.062 0.000 1.232 255 F CB 0.619 39.586 39.000 -0.055 0.000 1.175 255 F HN 0.062 nan 8.300 nan 0.000 0.569 256 N N 4.103 122.885 118.700 0.135 0.000 2.452 256 N HA 0.056 4.795 4.740 -0.002 0.000 0.266 256 N C -1.986 173.556 175.510 0.053 0.000 1.175 256 N CA -1.204 51.877 53.050 0.052 0.000 0.945 256 N CB 1.337 39.851 38.487 0.045 0.000 1.063 256 N HN 0.203 nan 8.380 nan 0.000 0.472 257 P HA -0.177 nan 4.420 nan 0.000 0.215 257 P C 1.700 179.075 177.300 0.124 0.000 1.157 257 P CA 0.971 64.083 63.100 0.020 0.000 0.874 257 P CB 0.219 31.862 31.700 -0.096 0.000 0.790 258 L N -0.880 120.355 121.223 0.020 0.000 2.017 258 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 258 L C 2.317 179.216 176.870 0.049 0.000 1.073 258 L CA 1.901 56.747 54.840 0.009 0.000 0.745 258 L CB -0.429 41.623 42.059 -0.012 0.000 0.894 258 L HN -0.207 nan 8.230 nan 0.000 0.432 259 K N 0.030 120.465 120.400 0.059 0.000 2.097 259 K HA -0.154 4.164 4.320 -0.002 0.000 0.206 259 K C 1.971 178.615 176.600 0.073 0.000 1.049 259 K CA 1.552 57.878 56.287 0.066 0.000 0.933 259 K CB -0.346 32.201 32.500 0.079 0.000 0.717 259 K HN 0.350 nan 8.250 nan 0.000 0.442 260 L N 0.010 121.299 121.223 0.110 0.000 2.046 260 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 260 L C 2.185 179.107 176.870 0.087 0.000 1.077 260 L CA 1.132 56.041 54.840 0.115 0.000 0.747 260 L CB -0.404 41.803 42.059 0.248 0.000 0.896 260 L HN 0.188 nan 8.230 nan 0.000 0.432 261 L N -0.523 120.744 121.223 0.074 0.000 2.017 261 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 261 L C 2.405 179.298 176.870 0.038 0.000 1.073 261 L CA 1.426 56.262 54.840 -0.007 0.000 0.745 261 L CB -0.559 41.472 42.059 -0.046 0.000 0.894 261 L HN 0.302 nan 8.230 nan 0.000 0.432 262 E N -0.265 119.964 120.200 0.049 0.000 2.409 262 E HA -0.159 4.190 4.350 -0.002 0.000 0.198 262 E C 2.156 178.775 176.600 0.032 0.000 1.024 262 E CA 1.121 57.550 56.400 0.047 0.000 0.861 262 E CB -0.042 29.686 29.700 0.046 0.000 0.788 262 E HN 0.518 nan 8.360 nan 0.000 0.521 263 S N -0.377 115.337 115.700 0.023 0.000 2.461 263 S HA 0.003 4.472 4.470 -0.002 0.000 0.228 263 S C 1.029 175.629 174.600 -0.000 0.000 1.005 263 S CA -0.056 58.147 58.200 0.004 0.000 0.942 263 S CB 0.409 63.598 63.200 -0.017 0.000 0.776 263 S HN -0.013 nan 8.310 nan 0.000 0.514 264 S N -0.037 115.670 115.700 0.012 0.000 2.566 264 S HA 0.467 4.936 4.470 -0.002 0.000 0.298 264 S C 0.423 175.047 174.600 0.040 0.000 1.083 264 S CA -0.849 57.361 58.200 0.017 0.000 0.978 264 S CB 1.286 64.499 63.200 0.022 0.000 1.073 264 S HN 0.449 nan 8.310 nan 0.000 0.491 265 N N 1.102 119.830 118.700 0.046 0.000 2.446 265 N HA 0.018 4.757 4.740 -0.002 0.000 0.179 265 N C 0.017 175.630 175.510 0.172 0.000 1.054 265 N CA 0.290 53.397 53.050 0.095 0.000 0.905 265 N CB 0.222 38.761 38.487 0.087 0.000 0.973 265 N HN 0.587 nan 8.380 nan 0.000 0.448 266 Q N 0.912 120.811 119.800 0.165 0.000 2.354 266 Q HA 0.246 4.585 4.340 -0.002 0.000 0.244 266 Q C -0.493 175.577 176.000 0.117 0.000 0.969 266 Q CA -0.025 55.881 55.803 0.170 0.000 0.885 266 Q CB 1.951 30.782 28.738 0.154 0.000 1.241 266 Q HN -0.083 nan 8.270 nan 0.000 0.461 267 V N 2.148 122.132 119.914 0.117 0.000 2.472 267 V HA 0.163 4.282 4.120 -0.002 0.000 0.290 267 V C -0.212 175.946 176.094 0.106 0.000 1.037 267 V CA -0.579 61.798 62.300 0.129 0.000 0.908 267 V CB 1.799 33.701 31.823 0.132 0.000 0.985 267 V HN 0.509 nan 8.190 nan 0.000 0.454 268 V N 5.169 125.136 119.914 0.089 0.000 2.284 268 V HA 0.213 4.332 4.120 -0.002 0.000 0.260 268 V C 1.291 177.444 176.094 0.098 0.000 1.084 268 V CA -0.206 62.075 62.300 -0.031 0.000 0.894 268 V CB 0.453 32.027 31.823 -0.414 0.000 1.119 268 V HN 0.915 nan 8.190 nan 0.000 0.484 269 E N 3.650 123.936 120.200 0.142 0.000 2.160 269 E HA -0.158 4.191 4.350 -0.002 0.000 0.195 269 E C 2.213 178.918 176.600 0.174 0.000 0.991 269 E CA 1.415 57.940 56.400 0.208 0.000 0.810 269 E CB 0.058 29.833 29.700 0.124 0.000 0.742 269 E HN 0.821 nan 8.360 nan 0.000 0.466 270 G N 1.134 109.983 108.800 0.081 0.000 2.448 270 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.219 270 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.219 270 G C 1.687 176.607 174.900 0.034 0.000 1.127 270 G CA 0.856 45.994 45.100 0.064 0.000 0.766 270 G HN 0.357 nan 8.290 nan 0.000 0.552 271 A N -0.220 122.528 122.820 -0.119 0.000 2.067 271 A HA 0.257 4.576 4.320 -0.002 0.000 0.219 271 A C 1.938 179.317 177.584 -0.341 0.000 1.158 271 A CA 1.040 52.889 52.037 -0.312 0.000 0.661 271 A CB -0.302 18.219 19.000 -0.799 0.000 0.801 271 A HN 0.324 nan 8.150 nan 0.000 0.452 272 F N -1.218 118.792 119.950 0.100 0.000 2.453 272 F HA 0.062 4.588 4.527 -0.002 0.000 0.284 272 F C 2.560 178.401 175.800 0.068 0.000 1.065 272 F CA 1.280 59.340 58.000 0.099 0.000 1.411 272 F CB -0.873 38.134 39.000 0.011 0.000 1.131 272 F HN 0.010 nan 8.300 nan 0.000 0.582 273 T N 0.092 114.768 114.554 0.203 0.000 2.759 273 T HA -0.188 4.161 4.350 -0.002 0.000 0.269 273 T C 2.234 176.964 174.700 0.051 0.000 1.042 273 T CA 1.473 63.633 62.100 0.099 0.000 1.140 273 T CB -0.574 68.333 68.868 0.064 0.000 0.864 273 T HN 0.130 nan 8.240 nan 0.000 0.455 274 V N 1.121 121.081 119.914 0.078 0.000 2.407 274 V HA -0.130 3.989 4.120 -0.002 0.000 0.248 274 V C 2.426 178.559 176.094 0.066 0.000 1.055 274 V CA 1.950 64.294 62.300 0.075 0.000 1.049 274 V CB -0.411 31.505 31.823 0.154 0.000 0.662 274 V HN 0.416 nan 8.190 nan 0.000 0.455 275 K N -0.348 120.094 120.400 0.070 0.000 2.057 275 K HA -0.071 4.247 4.320 -0.002 0.000 0.206 275 K C 2.144 178.712 176.600 -0.052 0.000 1.050 275 K CA 1.398 57.663 56.287 -0.037 0.000 0.935 275 K CB -0.367 32.073 32.500 -0.099 0.000 0.715 275 K HN 0.534 nan 8.250 nan 0.000 0.439 276 A N 1.037 123.859 122.820 0.004 0.000 1.902 276 A HA -0.024 4.295 4.320 -0.002 0.000 0.217 276 A C 1.284 178.868 177.584 -0.001 0.000 1.181 276 A CA 0.942 52.982 52.037 0.005 0.000 0.623 276 A CB -0.513 18.503 19.000 0.027 0.000 0.818 276 A HN 0.137 nan 8.150 nan 0.000 0.443 280 I N 2.196 122.807 120.570 0.070 0.000 2.179 280 I HA -0.206 3.963 4.170 -0.002 0.000 0.242 280 I C 2.447 178.635 176.117 0.118 0.000 1.088 280 I CA 1.774 63.164 61.300 0.150 0.000 1.357 280 I CB -0.249 37.937 38.000 0.311 0.000 1.051 280 I HN 0.339 nan 8.210 nan 0.000 0.409 281 A N 0.667 123.565 122.820 0.131 0.000 1.902 281 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 281 A C 2.310 179.866 177.584 -0.047 0.000 1.181 281 A CA 1.518 53.577 52.037 0.037 0.000 0.623 281 A CB -0.343 18.687 19.000 0.050 0.000 0.818 281 A HN 0.189 nan 8.150 nan 0.000 0.443 282 K N 0.056 120.429 120.400 -0.045 0.000 2.026 282 K HA -0.130 4.189 4.320 -0.002 0.000 0.208 282 K C 1.818 178.394 176.600 -0.040 0.000 1.048 282 K CA 1.721 57.975 56.287 -0.055 0.000 0.929 282 K CB -0.612 31.847 32.500 -0.068 0.000 0.713 282 K HN 0.704 nan 8.250 nan 0.000 0.439 283 E N 0.644 120.832 120.200 -0.019 0.000 2.118 283 E HA -0.109 4.240 4.350 -0.002 0.000 0.195 283 E C 1.133 177.732 176.600 -0.002 0.000 0.992 283 E CA 0.856 57.256 56.400 0.000 0.000 0.804 283 E CB 0.016 29.731 29.700 0.026 0.000 0.741 283 E HN 0.299 nan 8.360 nan 0.000 0.458 284 N N 0.407 119.084 118.700 -0.039 0.000 2.235 284 N HA 0.038 4.777 4.740 -0.002 0.000 0.209 284 N C -0.681 174.711 175.510 -0.195 0.000 1.122 284 N CA 0.103 53.097 53.050 -0.093 0.000 0.845 284 N CB 0.667 39.032 38.487 -0.203 0.000 1.004 284 N HN 0.040 nan 8.380 nan 0.000 0.499 285 K N 0.898 121.218 120.400 -0.134 0.000 3.071 285 K HA -0.171 4.148 4.320 -0.002 0.000 0.262 285 K C -0.538 175.952 176.600 -0.182 0.000 0.977 285 K CA 0.642 56.856 56.287 -0.121 0.000 0.721 285 K CB -1.707 30.751 32.500 -0.070 0.000 1.293 285 K HN 0.353 nan 8.250 nan 0.000 0.475 286 I N 0.575 120.995 120.570 -0.249 0.000 2.336 286 I HA 0.124 4.293 4.170 -0.002 0.000 0.292 286 I C 0.822 176.863 176.117 -0.126 0.000 0.991 286 I CA -0.834 60.304 61.300 -0.271 0.000 1.227 286 I CB 1.101 38.855 38.000 -0.409 0.000 1.366 286 I HN 0.031 nan 8.210 nan 0.000 0.466 290 I N 0.301 120.887 120.570 0.027 0.000 2.252 290 I HA -0.183 3.986 4.170 -0.002 0.000 0.245 290 I C 1.845 177.978 176.117 0.028 0.000 1.102 290 I CA 1.697 63.015 61.300 0.030 0.000 1.385 290 I CB -0.311 37.705 38.000 0.027 0.000 1.064 290 I HN -0.023 nan 8.210 nan 0.000 0.414 291 S N 0.070 115.774 115.700 0.008 0.000 2.382 291 S HA -0.228 4.241 4.470 -0.002 0.000 0.228 291 S C 1.943 176.576 174.600 0.056 0.000 1.027 291 S CA 1.346 59.552 58.200 0.010 0.000 0.991 291 S CB -0.274 62.895 63.200 -0.051 0.000 0.823 291 S HN 0.460 nan 8.310 nan 0.000 0.469 292 E N 0.795 121.019 120.200 0.041 0.000 2.106 292 E HA -0.156 4.193 4.350 -0.002 0.000 0.192 292 E C 1.788 178.462 176.600 0.122 0.000 0.984 292 E CA 0.870 57.310 56.400 0.067 0.000 0.806 292 E CB 0.106 29.823 29.700 0.027 0.000 0.750 292 E HN 0.322 nan 8.360 nan 0.000 0.458 293 E N 0.054 120.306 120.200 0.087 0.000 2.107 293 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 293 E C 2.265 178.914 176.600 0.081 0.000 0.982 293 E CA 0.674 57.123 56.400 0.081 0.000 0.809 293 E CB -0.071 29.665 29.700 0.060 0.000 0.756 293 E HN 0.192 nan 8.360 nan 0.000 0.459 294 V N 1.076 121.039 119.914 0.082 0.000 2.343 294 V HA -0.269 3.850 4.120 -0.002 0.000 0.247 294 V C 2.234 178.402 176.094 0.124 0.000 1.051 294 V CA 1.771 64.116 62.300 0.075 0.000 1.036 294 V CB -0.710 31.158 31.823 0.075 0.000 0.654 294 V HN 0.224 nan 8.190 nan 0.000 0.451 295 Y N 1.405 121.750 120.300 0.075 0.000 2.114 295 Y HA -0.322 4.228 4.550 -0.001 0.000 0.282 295 Y C 2.733 178.720 175.900 0.145 0.000 1.165 295 Y CA 2.113 60.281 58.100 0.113 0.000 1.148 295 Y CB -0.210 38.247 38.460 -0.006 0.000 0.972 295 Y HN 0.110 nan 8.280 nan 0.000 0.504 296 R N -0.860 119.733 120.500 0.155 0.000 2.081 296 R HA -0.145 4.194 4.340 -0.002 0.000 0.235 296 R C 2.211 178.506 176.300 -0.009 0.000 1.131 296 R CA 1.669 57.815 56.100 0.077 0.000 0.960 296 R CB -0.670 29.700 30.300 0.116 0.000 0.856 296 R HN 0.264 nan 8.270 nan 0.000 0.436 297 V N 0.118 120.027 119.914 -0.008 0.000 2.307 297 V HA -0.188 3.931 4.120 -0.002 0.000 0.245 297 V C 2.198 178.231 176.094 -0.102 0.000 1.045 297 V CA 1.521 63.791 62.300 -0.049 0.000 1.024 297 V CB -0.175 31.613 31.823 -0.058 0.000 0.651 297 V HN 0.132 nan 8.190 nan 0.000 0.449 298 V N -1.490 118.362 119.914 -0.103 0.000 2.379 298 V HA -0.188 3.931 4.120 -0.002 0.000 0.245 298 V C 1.975 177.878 176.094 -0.318 0.000 1.044 298 V CA 2.001 64.191 62.300 -0.184 0.000 1.036 298 V CB -0.503 31.265 31.823 -0.091 0.000 0.664 298 V HN 0.588 nan 8.190 nan 0.000 0.453 299 Y N -0.607 119.478 120.300 -0.359 0.000 2.498 299 Y HA 0.238 4.787 4.550 -0.001 0.000 0.259 299 Y C 2.028 177.779 175.900 -0.249 0.000 1.086 299 Y CA 0.164 58.035 58.100 -0.381 0.000 1.287 299 Y CB 0.524 38.518 38.460 -0.777 0.000 1.146 299 Y HN 0.256 nan 8.280 nan 0.000 0.523 300 E N -0.572 119.590 120.200 -0.063 0.000 2.548 300 E HA 0.224 4.573 4.350 -0.002 0.000 0.206 300 E C 1.017 177.613 176.600 -0.006 0.000 1.005 300 E CA 0.343 56.743 56.400 -0.001 0.000 0.951 300 E CB 0.710 30.438 29.700 0.046 0.000 1.035 300 E HN 0.397 nan 8.360 nan 0.000 0.470 301 G N 3.127 111.907 108.800 -0.034 0.000 2.225 301 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.267 301 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.267 301 G C 0.174 175.064 174.900 -0.018 0.000 1.024 301 G CA 0.619 45.700 45.100 -0.032 0.000 0.784 301 G HN 0.195 nan 8.290 nan 0.000 0.507 302 K N 0.749 121.143 120.400 -0.010 0.000 2.412 302 K HA 0.330 4.649 4.320 -0.002 0.000 0.281 302 K C -1.978 174.623 176.600 0.002 0.000 1.027 302 K CA -1.611 54.680 56.287 0.006 0.000 0.989 302 K CB 0.558 33.071 32.500 0.022 0.000 0.935 302 K HN 0.010 nan 8.250 nan 0.000 0.475 303 P HA -0.015 nan 4.420 nan 0.000 0.260 303 P C -2.296 175.030 177.300 0.043 0.000 1.185 303 P CA -1.012 62.097 63.100 0.014 0.000 0.763 303 P CB 0.476 32.182 31.700 0.010 0.000 0.776 304 P HA -0.181 nan 4.420 nan 0.000 0.216 304 P C 1.440 178.893 177.300 0.255 0.000 1.154 304 P CA 1.395 64.582 63.100 0.145 0.000 0.865 304 P CB -0.114 31.688 31.700 0.169 0.000 0.789 305 L N -0.874 120.438 121.223 0.149 0.000 2.056 305 L HA -0.187 4.152 4.340 -0.002 0.000 0.207 305 L C 2.820 179.721 176.870 0.051 0.000 1.078 305 L CA 1.487 56.336 54.840 0.015 0.000 0.749 305 L CB -0.845 41.120 42.059 -0.156 0.000 0.901 305 L HN 0.046 nan 8.230 nan 0.000 0.433 306 Q N -0.339 119.486 119.800 0.042 0.000 2.124 306 Q HA -0.135 4.204 4.340 -0.002 0.000 0.202 306 Q C 1.487 177.525 176.000 0.064 0.000 0.977 306 Q CA 0.899 56.727 55.803 0.042 0.000 0.850 306 Q CB 0.122 28.878 28.738 0.029 0.000 0.901 306 Q HN 0.339 nan 8.270 nan 0.000 0.429 310 D N 1.557 121.995 120.400 0.063 0.000 2.097 310 D HA -0.094 4.545 4.640 -0.002 0.000 0.195 310 D C 0.973 177.306 176.300 0.055 0.000 0.989 310 D CA 1.003 55.034 54.000 0.052 0.000 0.827 310 D CB -0.108 40.722 40.800 0.050 0.000 0.966 310 D HN -0.068 nan 8.370 nan 0.000 0.456 313 R N 0.000 120.523 120.500 0.038 0.000 2.786 313 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 313 R CA 0.000 56.117 56.100 0.028 0.000 0.921 313 R CB 0.000 30.315 30.300 0.025 0.000 0.687 313 R HN 0.000 nan 8.270 nan 0.000 0.535