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 1j0b_1_E DATA FIRST_RESID 1 DATA SEQUENCE MHPKIFALLA KFPRVELIPW ETPIQYLPNI SREIGADVYI KRDDLTGLGI DATA SEQUENCE GGNKIRKLEY LLGDALSKGA DVVITVGAVH SNHAFVTGLA AKKLGLDAIL DATA SEQUENCE VLRGKEELKG NYLLDKIMGI ETRVYDAKDS FELMKYAEEI AEELKREGRK DATA SEQUENCE PYVIPPGGAS PIGTLGYVRA VGEIATQSEV KFDSIVVAAG SGGTLAGLSL DATA SEQUENCE GLSILNEDIR PVGIAVGRFG EVMTSKLDNL IKEAAELLGV KVEVRPELYD DATA SEQUENCE YSFGEYGKIT GEVAQIIRKV GTREGIILDP VYTGKAFYGL VDLARKGELG DATA SEQUENCE EKILFIHTGG ISGTFHYGDK LLSLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 H N 6.365 125.465 119.070 0.049 0.000 3.094 2 H HA 0.141 4.697 4.556 -0.000 0.000 0.320 2 H C -1.688 173.702 175.328 0.102 0.000 1.000 2 H CA 0.391 56.471 56.048 0.054 0.000 1.413 2 H CB 1.110 30.902 29.762 0.050 0.000 1.405 2 H HN 0.514 nan 8.280 nan 0.000 0.586 3 P HA -0.174 nan 4.420 nan 0.000 0.216 3 P C 1.367 178.866 177.300 0.331 0.000 1.150 3 P CA 1.479 64.690 63.100 0.184 0.000 0.837 3 P CB 0.301 32.016 31.700 0.024 0.000 0.786 4 K N -0.092 120.594 120.400 0.477 0.000 2.148 4 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 4 K C 2.209 178.910 176.600 0.168 0.000 1.050 4 K CA 0.956 57.402 56.287 0.265 0.000 0.942 4 K CB -0.338 32.256 32.500 0.156 0.000 0.724 4 K HN 0.089 nan 8.250 nan 0.000 0.446 5 I N 0.038 120.732 120.570 0.206 0.000 2.480 5 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 5 I C 2.005 178.218 176.117 0.159 0.000 1.124 5 I CA 0.411 61.782 61.300 0.119 0.000 1.444 5 I CB -0.167 37.900 38.000 0.111 0.000 1.098 5 I HN 0.118 nan 8.210 nan 0.000 0.428 6 F N 2.124 122.131 119.950 0.096 0.000 2.171 6 F HA -0.184 4.343 4.527 -0.000 0.000 0.300 6 F C 2.415 178.264 175.800 0.082 0.000 1.090 6 F CA 1.279 59.327 58.000 0.080 0.000 1.293 6 F CB -0.273 38.766 39.000 0.065 0.000 1.013 6 F HN -0.011 nan 8.300 nan 0.000 0.486 7 A N 0.538 123.421 122.820 0.105 0.000 1.855 7 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 7 A C 2.280 179.855 177.584 -0.015 0.000 1.191 7 A CA 1.709 53.756 52.037 0.017 0.000 0.613 7 A CB -1.141 17.919 19.000 0.099 0.000 0.829 7 A HN 0.432 nan 8.150 nan 0.000 0.442 8 L N -0.717 120.516 121.223 0.017 0.000 2.217 8 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 8 L C 1.917 178.801 176.870 0.023 0.000 1.107 8 L CA 0.608 55.461 54.840 0.023 0.000 0.783 8 L CB -0.361 41.693 42.059 -0.008 0.000 0.919 8 L HN 0.335 nan 8.230 nan 0.000 0.442 9 L N -0.807 120.393 121.223 -0.039 0.000 2.591 9 L HA 0.091 4.431 4.340 -0.000 0.000 0.228 9 L C 2.582 179.521 176.870 0.115 0.000 1.133 9 L CA -0.021 54.794 54.840 -0.042 0.000 0.880 9 L CB -0.397 41.633 42.059 -0.048 0.000 1.033 9 L HN 0.144 nan 8.230 nan 0.000 0.450 10 A N 1.870 124.674 122.820 -0.027 0.000 1.851 10 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 10 A C 2.216 179.802 177.584 0.003 0.000 1.195 10 A CA 1.996 53.949 52.037 -0.141 0.000 0.622 10 A CB -0.400 18.444 19.000 -0.260 0.000 0.831 10 A HN 0.532 nan 8.150 nan 0.000 0.444 11 K N -1.280 119.138 120.400 0.030 0.000 2.574 11 K HA 0.035 4.355 4.320 -0.000 0.000 0.193 11 K C -0.862 175.598 176.600 -0.234 0.000 1.035 11 K CA 0.144 56.350 56.287 -0.136 0.000 0.982 11 K CB -0.347 32.000 32.500 -0.254 0.000 0.795 11 K HN 0.307 nan 8.250 nan 0.000 0.491 12 F N 2.536 122.493 119.950 0.012 0.000 2.405 12 F HA 0.345 4.872 4.527 -0.000 0.000 0.355 12 F C -2.074 173.823 175.800 0.162 0.000 1.121 12 F CA -3.043 55.011 58.000 0.090 0.000 1.112 12 F CB 0.869 39.911 39.000 0.069 0.000 1.126 12 F HN -0.140 nan 8.300 nan 0.000 0.481 13 P HA 0.175 nan 4.420 nan 0.000 0.268 13 P C -0.804 176.553 177.300 0.094 0.000 1.204 13 P CA -0.256 62.913 63.100 0.114 0.000 0.768 13 P CB 0.625 32.361 31.700 0.059 0.000 0.842 14 R N 1.933 122.386 120.500 -0.079 0.000 2.535 14 R HA 0.441 4.781 4.340 -0.000 0.000 0.274 14 R C -1.944 174.222 176.300 -0.224 0.000 1.090 14 R CA -0.723 55.185 56.100 -0.321 0.000 0.930 14 R CB 1.412 31.302 30.300 -0.684 0.000 1.223 14 R HN 0.174 nan 8.270 nan 0.000 0.441 15 V N 4.244 124.025 119.914 -0.221 0.000 2.383 15 V HA 0.189 4.309 4.120 -0.000 0.000 0.275 15 V C 0.175 176.163 176.094 -0.178 0.000 1.036 15 V CA -0.611 61.594 62.300 -0.158 0.000 0.889 15 V CB 1.358 33.102 31.823 -0.132 0.000 0.985 15 V HN 0.734 nan 8.190 nan 0.000 0.459 16 E N 5.414 125.528 120.200 -0.142 0.000 2.238 16 E HA 0.039 4.389 4.350 -0.000 0.000 0.264 16 E C -0.127 176.390 176.600 -0.139 0.000 1.136 16 E CA -0.260 56.054 56.400 -0.142 0.000 0.929 16 E CB 0.743 30.384 29.700 -0.098 0.000 1.010 16 E HN 0.391 nan 8.360 nan 0.000 0.440 17 L N 2.416 123.536 121.223 -0.173 0.000 2.349 17 L HA 0.209 4.549 4.340 -0.000 0.000 0.200 17 L C 1.021 177.752 176.870 -0.232 0.000 1.064 17 L CA 0.739 55.479 54.840 -0.166 0.000 0.821 17 L CB -0.171 41.792 42.059 -0.159 0.000 1.027 17 L HN 0.479 nan 8.230 nan 0.000 0.476 18 I N 1.026 121.402 120.570 -0.324 0.000 2.291 18 I HA 0.136 4.306 4.170 -0.000 0.000 0.292 18 I C -1.282 174.501 176.117 -0.557 0.000 1.064 18 I CA -1.280 59.672 61.300 -0.579 0.000 1.269 18 I CB 0.817 38.470 38.000 -0.579 0.000 1.418 18 I HN -0.018 nan 8.210 nan 0.000 0.485 19 P HA -0.098 nan 4.420 nan 0.000 0.213 19 P C 0.060 177.307 177.300 -0.087 0.000 1.170 19 P CA 0.984 63.995 63.100 -0.147 0.000 0.893 19 P CB 0.029 31.878 31.700 0.248 0.000 0.784 20 W N 0.090 121.379 121.300 -0.019 0.000 2.030 20 W HA 0.478 5.138 4.660 -0.000 0.000 0.412 20 W C -0.285 176.224 176.519 -0.016 0.000 1.715 20 W CA -0.846 56.490 57.345 -0.014 0.000 1.895 20 W CB -0.001 29.453 29.460 -0.009 0.000 1.381 20 W HN -0.254 nan 8.180 nan 0.000 0.717 21 E N 0.956 121.264 120.200 0.180 0.000 2.175 21 E HA 0.184 4.534 4.350 -0.000 0.000 0.278 21 E C -0.314 176.412 176.600 0.211 0.000 0.969 21 E CA -0.774 55.672 56.400 0.076 0.000 0.796 21 E CB 1.454 31.202 29.700 0.081 0.000 1.104 21 E HN 0.394 nan 8.360 nan 0.000 0.395 22 T N 1.376 115.991 114.554 0.101 0.000 2.888 22 T HA 0.175 4.525 4.350 -0.000 0.000 0.301 22 T C -2.045 172.740 174.700 0.142 0.000 1.001 22 T CA -1.585 60.613 62.100 0.163 0.000 1.147 22 T CB 0.475 69.384 68.868 0.068 0.000 0.931 22 T HN 0.184 nan 8.240 nan 0.000 0.541 23 P HA 0.280 nan 4.420 nan 0.000 0.269 23 P C -0.568 176.814 177.300 0.137 0.000 1.215 23 P CA -0.360 62.820 63.100 0.134 0.000 0.780 23 P CB 0.697 32.470 31.700 0.122 0.000 0.898 24 I N 2.177 122.837 120.570 0.150 0.000 2.418 24 I HA 0.261 4.431 4.170 -0.000 0.000 0.287 24 I C 0.310 176.576 176.117 0.247 0.000 1.008 24 I CA -0.520 60.895 61.300 0.191 0.000 1.104 24 I CB 1.742 39.852 38.000 0.184 0.000 1.264 24 I HN 0.291 nan 8.210 nan 0.000 0.438 25 Q N 4.372 124.350 119.800 0.296 0.000 2.348 25 Q HA 0.428 4.768 4.340 -0.000 0.000 0.271 25 Q C -1.403 174.877 176.000 0.466 0.000 1.067 25 Q CA -0.801 55.197 55.803 0.325 0.000 0.839 25 Q CB 3.100 31.960 28.738 0.203 0.000 1.354 25 Q HN 0.479 nan 8.270 nan 0.000 0.447 26 Y N 1.521 121.978 120.300 0.261 0.000 2.330 26 Y HA 0.390 4.940 4.550 -0.000 0.000 0.336 26 Y C -1.233 174.641 175.900 -0.042 0.000 1.036 26 Y CA -0.826 57.272 58.100 -0.004 0.000 1.125 26 Y CB 0.705 39.141 38.460 -0.040 0.000 1.194 26 Y HN 0.489 nan 8.280 nan 0.000 0.469 27 L N 9.901 130.720 121.223 -0.673 0.000 2.288 27 L HA 0.260 4.600 4.340 -0.000 0.000 0.283 27 L C -1.501 174.895 176.870 -0.790 0.000 1.072 27 L CA -1.623 52.912 54.840 -0.510 0.000 0.862 27 L CB 0.905 42.793 42.059 -0.286 0.000 1.245 27 L HN 0.598 nan 8.230 nan 0.000 0.432 28 P HA -0.155 nan 4.420 nan 0.000 0.218 28 P C 0.605 177.808 177.300 -0.162 0.000 1.148 28 P CA 1.304 64.252 63.100 -0.254 0.000 0.822 28 P CB 0.483 32.188 31.700 0.008 0.000 0.784 29 N N -0.234 118.377 118.700 -0.149 0.000 2.244 29 N HA -0.015 4.725 4.740 -0.000 0.000 0.189 29 N C 1.962 177.411 175.510 -0.101 0.000 1.047 29 N CA 0.628 53.622 53.050 -0.093 0.000 0.870 29 N CB -0.690 37.755 38.487 -0.070 0.000 1.041 29 N HN -0.043 nan 8.380 nan 0.000 0.448 30 I N 2.015 122.525 120.570 -0.101 0.000 2.143 30 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 30 I C 2.228 178.284 176.117 -0.103 0.000 1.068 30 I CA 1.283 62.547 61.300 -0.060 0.000 1.326 30 I CB -1.531 36.495 38.000 0.043 0.000 1.028 30 I HN 0.042 nan 8.210 nan 0.000 0.412 31 S N -0.123 115.469 115.700 -0.180 0.000 2.370 31 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 31 S C 2.123 176.676 174.600 -0.078 0.000 1.033 31 S CA 1.345 59.445 58.200 -0.167 0.000 1.011 31 S CB -0.303 62.701 63.200 -0.326 0.000 0.852 31 S HN 0.409 nan 8.310 nan 0.000 0.457 32 R N 1.134 121.592 120.500 -0.070 0.000 2.075 32 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 32 R C 2.199 178.479 176.300 -0.033 0.000 1.126 32 R CA 1.428 57.513 56.100 -0.026 0.000 0.963 32 R CB -0.185 30.104 30.300 -0.018 0.000 0.858 32 R HN 0.443 nan 8.270 nan 0.000 0.435 33 E N 0.606 120.777 120.200 -0.049 0.000 2.472 33 E HA -0.120 4.229 4.350 -0.000 0.000 0.200 33 E C 1.197 177.762 176.600 -0.059 0.000 1.046 33 E CA 1.031 57.402 56.400 -0.049 0.000 0.871 33 E CB 0.114 29.784 29.700 -0.051 0.000 0.806 33 E HN 0.640 nan 8.360 nan 0.000 0.533 34 I N -5.776 114.754 120.570 -0.066 0.000 4.219 34 I HA 0.435 4.605 4.170 -0.000 0.000 0.329 34 I C 0.809 176.893 176.117 -0.054 0.000 1.427 34 I CA 0.005 61.259 61.300 -0.076 0.000 1.151 34 I CB 0.659 38.586 38.000 -0.122 0.000 1.369 34 I HN 0.027 nan 8.210 nan 0.000 0.521 35 G N 2.219 110.999 108.800 -0.033 0.000 2.356 35 G HA2 -0.034 3.925 3.960 -0.000 0.000 0.296 35 G HA3 -0.034 3.925 3.960 -0.000 0.000 0.296 35 G C 0.079 174.979 174.900 0.001 0.000 1.022 35 G CA 0.445 45.538 45.100 -0.011 0.000 0.961 35 G HN 1.222 nan 8.290 nan 0.000 0.510 36 A N -0.807 122.014 122.820 0.001 0.000 2.594 36 A HA 0.658 4.978 4.320 -0.000 0.000 0.295 36 A C -0.872 176.744 177.584 0.053 0.000 1.071 36 A CA -0.614 51.440 52.037 0.028 0.000 0.685 36 A CB 1.199 20.201 19.000 0.002 0.000 1.285 36 A HN 0.092 nan 8.150 nan 0.000 0.405 37 D N 1.628 122.104 120.400 0.126 0.000 2.365 37 D HA 0.346 4.986 4.640 -0.000 0.000 0.237 37 D C -0.664 175.717 176.300 0.136 0.000 1.190 37 D CA 0.451 54.563 54.000 0.187 0.000 0.867 37 D CB 1.539 42.530 40.800 0.318 0.000 1.050 37 D HN 0.353 nan 8.370 nan 0.000 0.491 38 V N 4.775 124.655 119.914 -0.057 0.000 2.384 38 V HA 0.396 4.516 4.120 -0.000 0.000 0.287 38 V C -1.296 174.752 176.094 -0.076 0.000 1.020 38 V CA -0.368 61.939 62.300 0.012 0.000 0.850 38 V CB 0.404 32.215 31.823 -0.019 0.000 0.987 38 V HN 0.300 nan 8.190 nan 0.000 0.436 39 Y N 5.627 126.060 120.300 0.221 0.000 2.631 39 Y HA 0.684 5.234 4.550 -0.000 0.000 0.328 39 Y C 0.160 176.174 175.900 0.191 0.000 1.118 39 Y CA -0.850 57.392 58.100 0.237 0.000 1.206 39 Y CB 1.882 40.561 38.460 0.366 0.000 1.337 39 Y HN 0.633 nan 8.280 nan 0.000 0.515 40 I N 1.044 121.836 120.570 0.371 0.000 2.686 40 I HA 0.383 4.553 4.170 -0.000 0.000 0.295 40 I C -1.450 174.806 176.117 0.231 0.000 1.114 40 I CA -1.007 60.484 61.300 0.319 0.000 1.038 40 I CB 1.800 39.987 38.000 0.310 0.000 1.238 40 I HN 0.592 nan 8.210 nan 0.000 0.420 41 K N 6.644 127.140 120.400 0.160 0.000 2.292 41 K HA 0.388 4.708 4.320 -0.000 0.000 0.270 41 K C -0.304 176.375 176.600 0.131 0.000 1.062 41 K CA -0.692 55.664 56.287 0.114 0.000 0.916 41 K CB 0.662 33.190 32.500 0.046 0.000 1.166 41 K HN 0.468 nan 8.250 nan 0.000 0.458 42 R N 3.142 123.724 120.500 0.137 0.000 4.828 42 R HA -0.042 4.298 4.340 -0.000 0.000 0.167 42 R C -0.451 175.886 176.300 0.062 0.000 2.071 42 R CA 0.229 56.395 56.100 0.112 0.000 1.630 42 R CB -0.878 29.490 30.300 0.113 0.000 1.359 42 R HN 0.667 nan 8.270 nan 0.000 0.834 43 D N 0.516 120.945 120.400 0.048 0.000 2.363 43 D HA -0.093 4.547 4.640 -0.000 0.000 0.226 43 D C 0.946 177.233 176.300 -0.023 0.000 1.020 43 D CA 0.673 54.689 54.000 0.025 0.000 0.892 43 D CB 0.268 41.110 40.800 0.070 0.000 0.900 43 D HN 0.404 nan 8.370 nan 0.000 0.531 44 D N -0.287 120.027 120.400 -0.143 0.000 2.355 44 D HA -0.094 4.546 4.640 -0.000 0.000 0.218 44 D C 1.189 177.449 176.300 -0.066 0.000 1.004 44 D CA 0.220 54.079 54.000 -0.236 0.000 0.880 44 D CB -0.036 40.326 40.800 -0.730 0.000 0.911 44 D HN 0.294 nan 8.370 nan 0.000 0.528 45 L N 1.233 122.466 121.223 0.017 0.000 2.965 45 L HA 0.138 4.478 4.340 -0.000 0.000 0.254 45 L C 1.849 178.865 176.870 0.244 0.000 1.220 45 L CA -0.018 54.900 54.840 0.130 0.000 1.023 45 L CB 0.347 42.495 42.059 0.147 0.000 1.355 45 L HN -0.064 nan 8.230 nan 0.000 0.545 46 T N -3.317 111.303 114.554 0.109 0.000 2.897 46 T HA -0.019 4.331 4.350 -0.000 0.000 0.271 46 T C 1.629 176.339 174.700 0.016 0.000 1.084 46 T CA 1.275 63.371 62.100 -0.006 0.000 1.123 46 T CB 0.117 68.940 68.868 -0.075 0.000 0.865 46 T HN 0.539 nan 8.240 nan 0.000 0.496 47 G N 1.099 110.014 108.800 0.192 0.000 2.792 47 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.201 47 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.201 47 G C -0.124 174.855 174.900 0.131 0.000 1.322 47 G CA -0.184 45.077 45.100 0.267 0.000 0.910 47 G HN 0.669 nan 8.290 nan 0.000 0.535 48 L N 2.511 123.754 121.223 0.034 0.000 2.367 48 L HA 0.495 4.835 4.340 -0.000 0.000 0.275 48 L C 1.716 178.580 176.870 -0.009 0.000 1.129 48 L CA 1.440 56.277 54.840 -0.005 0.000 0.839 48 L CB 0.724 42.746 42.059 -0.062 0.000 1.133 48 L HN 1.805 nan 8.230 nan 0.000 0.453 49 G N 4.688 113.483 108.800 -0.009 0.000 2.620 49 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.315 49 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.315 49 G C 0.600 175.608 174.900 0.180 0.000 1.179 49 G CA 0.671 45.795 45.100 0.041 0.000 0.971 49 G HN 1.005 nan 8.290 nan 0.000 0.544 50 I N 0.064 120.768 120.570 0.223 0.000 3.976 50 I HA 0.560 4.730 4.170 -0.000 0.000 0.337 50 I C 1.268 177.458 176.117 0.122 0.000 1.359 50 I CA 0.766 62.185 61.300 0.198 0.000 1.098 50 I CB -0.141 38.008 38.000 0.248 0.000 1.027 50 I HN 2.114 nan 8.210 nan 0.000 0.394 51 G N 1.562 110.415 108.800 0.088 0.000 2.553 51 G HA2 0.182 4.142 3.960 -0.000 0.000 0.242 51 G HA3 0.182 4.142 3.960 -0.000 0.000 0.242 51 G C 0.225 175.153 174.900 0.048 0.000 1.277 51 G CA -0.127 45.005 45.100 0.053 0.000 0.910 51 G HN 1.647 nan 8.290 nan 0.000 0.576 52 G N -1.654 107.164 108.800 0.030 0.000 2.342 52 G HA2 0.356 4.316 3.960 -0.000 0.000 0.220 52 G HA3 0.356 4.316 3.960 -0.000 0.000 0.220 52 G C 0.418 175.365 174.900 0.078 0.000 1.243 52 G CA 0.750 45.875 45.100 0.043 0.000 1.083 52 G HN 2.245 nan 8.290 nan 0.000 0.500 53 N N -0.254 118.506 118.700 0.099 0.000 2.250 53 N HA 0.079 4.819 4.740 -0.000 0.000 0.190 53 N C 1.404 177.053 175.510 0.232 0.000 1.116 53 N CA 0.664 53.853 53.050 0.232 0.000 0.881 53 N CB 0.237 38.762 38.487 0.063 0.000 1.006 53 N HN 0.389 nan 8.380 nan 0.000 0.491 54 K N 0.929 121.411 120.400 0.136 0.000 2.167 54 K HA 0.135 4.455 4.320 -0.000 0.000 0.203 54 K C 1.672 178.343 176.600 0.119 0.000 1.052 54 K CA 0.300 56.685 56.287 0.164 0.000 0.956 54 K CB -0.239 32.411 32.500 0.250 0.000 0.735 54 K HN 0.126 nan 8.250 nan 0.000 0.451 55 I N 1.331 121.936 120.570 0.059 0.000 2.423 55 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 55 I C 2.258 178.359 176.117 -0.026 0.000 1.151 55 I CA 1.242 62.537 61.300 -0.009 0.000 1.421 55 I CB -0.319 37.653 38.000 -0.047 0.000 1.079 55 I HN 0.080 nan 8.210 nan 0.000 0.431 56 R N 0.247 120.749 120.500 0.004 0.000 2.090 56 R HA -0.082 4.258 4.340 -0.000 0.000 0.228 56 R C 2.181 178.519 176.300 0.064 0.000 1.110 56 R CA 0.987 57.067 56.100 -0.034 0.000 0.973 56 R CB -0.188 30.035 30.300 -0.128 0.000 0.869 56 R HN 0.371 nan 8.270 nan 0.000 0.440 57 K N 0.248 120.729 120.400 0.135 0.000 2.062 57 K HA -0.034 4.286 4.320 -0.000 0.000 0.205 57 K C 1.907 178.585 176.600 0.129 0.000 1.051 57 K CA 0.648 57.036 56.287 0.168 0.000 0.941 57 K CB -0.046 32.556 32.500 0.171 0.000 0.719 57 K HN 0.021 nan 8.250 nan 0.000 0.440 58 L N 2.333 123.604 121.223 0.079 0.000 2.189 58 L HA -0.201 4.139 4.340 -0.000 0.000 0.214 58 L C 2.035 178.889 176.870 -0.026 0.000 1.097 58 L CA 1.693 56.548 54.840 0.025 0.000 0.764 58 L CB -1.055 40.991 42.059 -0.022 0.000 0.900 58 L HN 0.270 nan 8.230 nan 0.000 0.436 59 E N -1.080 119.083 120.200 -0.062 0.000 2.005 59 E HA -0.263 4.087 4.350 -0.000 0.000 0.198 59 E C 2.222 178.719 176.600 -0.171 0.000 1.010 59 E CA 1.732 58.027 56.400 -0.175 0.000 0.825 59 E CB -0.396 29.120 29.700 -0.306 0.000 0.769 59 E HN 0.458 nan 8.360 nan 0.000 0.456 60 Y N 0.970 121.260 120.300 -0.017 0.000 2.224 60 Y HA -0.176 4.374 4.550 -0.000 0.000 0.289 60 Y C 2.350 178.253 175.900 0.005 0.000 1.146 60 Y CA 0.608 58.712 58.100 0.007 0.000 1.182 60 Y CB -0.113 38.354 38.460 0.012 0.000 0.983 60 Y HN 0.009 nan 8.280 nan 0.000 0.524 61 L N -0.686 120.625 121.223 0.147 0.000 1.988 61 L HA -0.246 4.094 4.340 -0.000 0.000 0.207 61 L C 2.181 178.977 176.870 -0.122 0.000 1.071 61 L CA 1.352 56.239 54.840 0.079 0.000 0.744 61 L CB -0.707 41.427 42.059 0.125 0.000 0.893 61 L HN 0.224 nan 8.230 nan 0.000 0.433 62 L N -0.650 120.500 121.223 -0.122 0.000 2.201 62 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 62 L C 2.622 179.377 176.870 -0.191 0.000 1.105 62 L CA 0.983 55.703 54.840 -0.200 0.000 0.775 62 L CB -1.113 40.865 42.059 -0.135 0.000 0.913 62 L HN 0.358 nan 8.230 nan 0.000 0.440 63 G N -0.177 108.549 108.800 -0.125 0.000 2.450 63 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.220 63 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.220 63 G C 1.243 176.097 174.900 -0.076 0.000 1.130 63 G CA 1.084 46.128 45.100 -0.094 0.000 0.760 63 G HN 0.357 nan 8.290 nan 0.000 0.557 64 D N 0.196 120.543 120.400 -0.088 0.000 2.323 64 D HA 0.226 4.866 4.640 -0.000 0.000 0.209 64 D C 2.513 178.688 176.300 -0.210 0.000 0.973 64 D CA 0.934 54.895 54.000 -0.065 0.000 0.874 64 D CB -0.150 40.688 40.800 0.064 0.000 0.930 64 D HN 0.218 nan 8.370 nan 0.000 0.521 65 A N -0.094 122.436 122.820 -0.483 0.000 1.935 65 A HA 0.072 4.392 4.320 -0.000 0.000 0.214 65 A C 2.283 179.757 177.584 -0.182 0.000 1.178 65 A CA 0.529 52.254 52.037 -0.520 0.000 0.640 65 A CB -0.519 18.045 19.000 -0.725 0.000 0.825 65 A HN 0.297 nan 8.150 nan 0.000 0.447 66 L N 0.242 121.373 121.223 -0.155 0.000 2.056 66 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 66 L C 2.796 179.635 176.870 -0.053 0.000 1.078 66 L CA 1.517 56.306 54.840 -0.085 0.000 0.749 66 L CB -0.445 41.565 42.059 -0.081 0.000 0.901 66 L HN 0.538 nan 8.230 nan 0.000 0.433 67 S N -0.511 115.158 115.700 -0.051 0.000 2.595 67 S HA -0.110 4.359 4.470 -0.000 0.000 0.235 67 S C 1.430 176.027 174.600 -0.005 0.000 0.974 67 S CA 0.809 58.994 58.200 -0.024 0.000 0.942 67 S CB -0.180 63.012 63.200 -0.014 0.000 0.766 67 S HN 0.410 nan 8.310 nan 0.000 0.536 68 K N 0.266 120.665 120.400 -0.001 0.000 2.469 68 K HA 0.280 4.600 4.320 -0.000 0.000 0.204 68 K C 0.621 177.239 176.600 0.030 0.000 1.047 68 K CA 0.176 56.483 56.287 0.034 0.000 1.072 68 K CB 0.584 33.139 32.500 0.093 0.000 0.863 68 K HN 0.367 nan 8.250 nan 0.000 0.530 69 G N 2.270 111.073 108.800 0.005 0.000 2.369 69 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.286 69 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.286 69 G C 0.003 174.916 174.900 0.021 0.000 0.938 69 G CA 0.490 45.593 45.100 0.005 0.000 1.271 69 G HN 0.396 nan 8.290 nan 0.000 0.488 70 A N 0.315 123.147 122.820 0.020 0.000 2.295 70 A HA 0.754 5.074 4.320 -0.000 0.000 0.318 70 A C 0.922 178.521 177.584 0.024 0.000 1.134 70 A CA 0.223 52.289 52.037 0.049 0.000 0.827 70 A CB 0.856 19.910 19.000 0.091 0.000 1.136 70 A HN 0.831 nan 8.150 nan 0.000 0.493 71 D N -0.190 120.230 120.400 0.033 0.000 2.563 71 D HA 0.279 4.919 4.640 -0.000 0.000 0.237 71 D C -0.385 175.930 176.300 0.024 0.000 1.282 71 D CA 0.006 54.017 54.000 0.019 0.000 0.816 71 D CB 0.267 41.077 40.800 0.016 0.000 1.066 71 D HN 0.585 nan 8.370 nan 0.000 0.501 72 V N -0.394 119.544 119.914 0.041 0.000 3.098 72 V HA 0.518 4.638 4.120 -0.000 0.000 0.294 72 V C -1.920 174.218 176.094 0.074 0.000 1.351 72 V CA -0.669 61.659 62.300 0.046 0.000 0.999 72 V CB 2.258 34.109 31.823 0.047 0.000 1.104 72 V HN -0.072 nan 8.190 nan 0.000 0.438 73 V N 6.845 126.799 119.914 0.066 0.000 2.680 73 V HA 0.660 4.780 4.120 -0.000 0.000 0.309 73 V C -0.340 175.806 176.094 0.087 0.000 1.052 73 V CA -0.468 61.892 62.300 0.099 0.000 0.908 73 V CB 1.845 33.705 31.823 0.062 0.000 1.001 73 V HN 0.767 nan 8.190 nan 0.000 0.431 74 I N 2.633 123.267 120.570 0.107 0.000 2.689 74 I HA 0.746 4.916 4.170 -0.000 0.000 0.299 74 I C -0.223 175.949 176.117 0.091 0.000 1.059 74 I CA -0.187 61.163 61.300 0.083 0.000 1.055 74 I CB 2.575 40.614 38.000 0.064 0.000 1.243 74 I HN 0.694 nan 8.210 nan 0.000 0.425 75 T N 3.701 118.308 114.554 0.089 0.000 2.749 75 T HA 0.607 4.957 4.350 -0.000 0.000 0.310 75 T C -1.819 172.963 174.700 0.136 0.000 1.496 75 T CA -0.477 61.695 62.100 0.119 0.000 1.006 75 T CB 1.701 70.641 68.868 0.120 0.000 1.457 75 T HN 0.506 nan 8.240 nan 0.000 0.497 76 V N -0.339 119.683 119.914 0.180 0.000 2.876 76 V HA 1.105 5.225 4.120 -0.000 0.000 0.312 76 V C -0.062 176.186 176.094 0.257 0.000 1.085 76 V CA 0.022 62.434 62.300 0.186 0.000 0.945 76 V CB 1.314 33.219 31.823 0.137 0.000 1.017 76 V HN 1.389 nan 8.190 nan 0.000 0.428 77 G N 0.867 109.822 108.800 0.257 0.000 2.559 77 G HA2 0.830 4.790 3.960 -0.000 0.000 0.291 77 G HA3 0.830 4.790 3.960 -0.000 0.000 0.291 77 G C -0.411 174.662 174.900 0.288 0.000 1.424 77 G CA -0.244 45.039 45.100 0.305 0.000 0.786 77 G HN 1.559 nan 8.290 nan 0.000 0.485 78 A N -0.853 122.177 122.820 0.350 0.000 2.275 78 A HA 0.528 4.848 4.320 -0.000 0.000 0.276 78 A C 1.676 179.378 177.584 0.196 0.000 1.232 78 A CA 0.595 52.764 52.037 0.220 0.000 0.814 78 A CB -0.022 19.048 19.000 0.116 0.000 1.145 78 A HN 1.337 nan 8.150 nan 0.000 0.508 79 V N 0.091 120.035 119.914 0.049 0.000 2.788 79 V HA -0.110 4.010 4.120 -0.000 0.000 0.251 79 V C 1.903 178.163 176.094 0.276 0.000 1.068 79 V CA 2.109 64.463 62.300 0.089 0.000 1.090 79 V CB -1.068 30.694 31.823 -0.101 0.000 0.710 79 V HN 0.998 nan 8.190 nan 0.000 0.467 80 H N -1.762 117.430 119.070 0.203 0.000 2.536 80 H HA 0.236 4.792 4.556 -0.000 0.000 0.276 80 H C 1.208 176.686 175.328 0.249 0.000 1.019 80 H CA 0.297 56.464 56.048 0.198 0.000 1.159 80 H CB 0.091 29.855 29.762 0.002 0.000 1.373 80 H HN 0.347 nan 8.280 nan 0.000 0.584 81 S N 0.863 116.903 115.700 0.566 0.000 2.525 81 S HA -0.041 4.429 4.470 -0.000 0.000 0.285 81 S C 0.641 175.441 174.600 0.334 0.000 1.283 81 S CA -0.350 58.117 58.200 0.445 0.000 1.072 81 S CB 0.258 63.710 63.200 0.420 0.000 0.867 81 S HN 0.647 nan 8.310 nan 0.000 0.492 82 N N 3.079 121.941 118.700 0.269 0.000 2.109 82 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 82 N C 1.653 177.312 175.510 0.249 0.000 1.034 82 N CA 1.212 54.408 53.050 0.244 0.000 0.846 82 N CB -0.377 38.196 38.487 0.143 0.000 1.010 82 N HN 0.866 nan 8.380 nan 0.000 0.425 83 H N 0.804 119.947 119.070 0.121 0.000 2.426 83 H HA -0.047 4.509 4.556 -0.000 0.000 0.298 83 H C 1.823 177.227 175.328 0.127 0.000 1.107 83 H CA 1.624 57.729 56.048 0.095 0.000 1.298 83 H CB -0.193 29.616 29.762 0.078 0.000 1.377 83 H HN 0.294 nan 8.280 nan 0.000 0.519 84 A N 0.019 122.942 122.820 0.173 0.000 1.858 84 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 84 A C 2.321 179.984 177.584 0.133 0.000 1.190 84 A CA 1.483 53.605 52.037 0.141 0.000 0.617 84 A CB -1.170 17.985 19.000 0.259 0.000 0.827 84 A HN 0.543 nan 8.150 nan 0.000 0.443 85 F N 0.597 120.579 119.950 0.053 0.000 2.098 85 F HA -0.077 4.450 4.527 -0.000 0.000 0.294 85 F C 2.255 178.052 175.800 -0.006 0.000 1.107 85 F CA 1.734 59.753 58.000 0.031 0.000 1.234 85 F CB -0.564 38.468 39.000 0.053 0.000 1.002 85 F HN 0.006 nan 8.300 nan 0.000 0.472 86 V N 0.000 119.798 119.914 -0.194 0.000 2.407 86 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 86 V C 2.328 178.247 176.094 -0.292 0.000 1.055 86 V CA 2.420 64.519 62.300 -0.335 0.000 1.049 86 V CB -1.079 30.685 31.823 -0.097 0.000 0.662 86 V HN 0.443 nan 8.190 nan 0.000 0.455 87 T N -0.037 114.362 114.554 -0.258 0.000 2.867 87 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 87 T C 1.820 176.408 174.700 -0.186 0.000 1.057 87 T CA 1.385 63.333 62.100 -0.254 0.000 1.136 87 T CB -0.406 68.210 68.868 -0.420 0.000 0.874 87 T HN 0.628 nan 8.240 nan 0.000 0.466 88 G N 1.019 109.714 108.800 -0.176 0.000 2.394 88 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.214 88 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.214 88 G C 1.480 176.284 174.900 -0.160 0.000 1.176 88 G CA 0.350 45.379 45.100 -0.117 0.000 0.786 88 G HN 0.368 nan 8.290 nan 0.000 0.533 89 L N 1.437 122.479 121.223 -0.301 0.000 1.976 89 L HA 0.107 4.447 4.340 -0.000 0.000 0.209 89 L C 3.186 179.936 176.870 -0.200 0.000 1.071 89 L CA 2.218 56.881 54.840 -0.295 0.000 0.746 89 L CB -0.723 41.004 42.059 -0.554 0.000 0.890 89 L HN 0.244 nan 8.230 nan 0.000 0.432 90 A N -0.694 121.997 122.820 -0.215 0.000 1.997 90 A HA -0.253 4.067 4.320 -0.000 0.000 0.221 90 A C 2.400 179.916 177.584 -0.113 0.000 1.172 90 A CA 2.187 54.135 52.037 -0.149 0.000 0.645 90 A CB -1.176 17.738 19.000 -0.143 0.000 0.813 90 A HN 0.607 nan 8.150 nan 0.000 0.454 91 A N -0.530 122.225 122.820 -0.109 0.000 1.872 91 A HA -0.101 4.219 4.320 -0.000 0.000 0.214 91 A C 2.113 179.658 177.584 -0.065 0.000 1.187 91 A CA 1.628 53.617 52.037 -0.080 0.000 0.614 91 A CB -0.396 18.566 19.000 -0.064 0.000 0.826 91 A HN 0.523 nan 8.150 nan 0.000 0.442 92 K N -0.214 120.148 120.400 -0.065 0.000 2.097 92 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 92 K C 2.210 178.783 176.600 -0.045 0.000 1.049 92 K CA 1.429 57.688 56.287 -0.047 0.000 0.933 92 K CB -0.133 32.341 32.500 -0.042 0.000 0.717 92 K HN 0.436 nan 8.250 nan 0.000 0.442 93 K N 1.531 121.896 120.400 -0.058 0.000 2.097 93 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 93 K C 1.654 178.227 176.600 -0.046 0.000 1.049 93 K CA 1.113 57.370 56.287 -0.049 0.000 0.933 93 K CB -0.024 32.442 32.500 -0.057 0.000 0.717 93 K HN 0.151 nan 8.250 nan 0.000 0.442 94 L N -0.063 121.127 121.223 -0.055 0.000 2.650 94 L HA 0.035 4.375 4.340 -0.000 0.000 0.235 94 L C 1.471 178.315 176.870 -0.044 0.000 1.149 94 L CA 0.576 55.383 54.840 -0.054 0.000 0.887 94 L CB -0.145 41.873 42.059 -0.068 0.000 1.021 94 L HN 0.613 nan 8.230 nan 0.000 0.441 95 G N -0.226 108.552 108.800 -0.036 0.000 2.420 95 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.221 95 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.221 95 G C 0.474 175.360 174.900 -0.024 0.000 1.117 95 G CA -0.057 45.027 45.100 -0.027 0.000 0.657 95 G HN 0.167 nan 8.290 nan 0.000 0.512 96 L N 0.882 122.087 121.223 -0.030 0.000 2.428 96 L HA 0.407 4.747 4.340 -0.000 0.000 0.266 96 L C 0.786 177.648 176.870 -0.014 0.000 1.269 96 L CA 0.384 55.211 54.840 -0.021 0.000 0.821 96 L CB 0.012 42.053 42.059 -0.029 0.000 1.095 96 L HN 0.331 nan 8.230 nan 0.000 0.559 97 D N -1.031 119.367 120.400 -0.002 0.000 2.392 97 D HA 0.740 5.380 4.640 -0.000 0.000 0.246 97 D C -1.194 175.113 176.300 0.010 0.000 1.013 97 D CA -0.247 53.756 54.000 0.005 0.000 0.993 97 D CB 2.013 42.821 40.800 0.014 0.000 1.219 97 D HN 0.604 nan 8.370 nan 0.000 0.538 98 A N 1.480 124.309 122.820 0.015 0.000 2.517 98 A HA 0.634 4.954 4.320 -0.000 0.000 0.297 98 A C -1.303 176.304 177.584 0.038 0.000 1.050 98 A CA -0.589 51.462 52.037 0.023 0.000 0.694 98 A CB 0.858 19.860 19.000 0.003 0.000 1.277 98 A HN 0.455 nan 8.150 nan 0.000 0.400 99 I N 2.779 123.381 120.570 0.053 0.000 2.439 99 I HA 0.280 4.450 4.170 -0.000 0.000 0.283 99 I C -1.150 175.019 176.117 0.086 0.000 1.023 99 I CA -0.662 60.680 61.300 0.070 0.000 1.100 99 I CB 1.615 39.659 38.000 0.073 0.000 1.238 99 I HN 0.465 nan 8.210 nan 0.000 0.445 100 L N 7.434 128.719 121.223 0.103 0.000 2.326 100 L HA 0.409 4.749 4.340 -0.000 0.000 0.278 100 L C -0.175 176.790 176.870 0.159 0.000 1.092 100 L CA -0.206 54.711 54.840 0.128 0.000 0.810 100 L CB 1.577 43.725 42.059 0.149 0.000 1.153 100 L HN 0.256 nan 8.230 nan 0.000 0.439 101 V N 5.775 125.781 119.914 0.153 0.000 2.376 101 V HA 0.521 4.641 4.120 -0.000 0.000 0.287 101 V C 0.034 176.229 176.094 0.168 0.000 1.015 101 V CA -0.504 61.890 62.300 0.157 0.000 0.834 101 V CB 1.172 33.038 31.823 0.073 0.000 1.001 101 V HN 0.556 nan 8.190 nan 0.000 0.428 102 L N 4.644 125.985 121.223 0.197 0.000 2.183 102 L HA 0.857 5.197 4.340 -0.000 0.000 0.253 102 L C -0.242 176.720 176.870 0.153 0.000 1.048 102 L CA -1.191 53.753 54.840 0.174 0.000 0.890 102 L CB 2.101 44.261 42.059 0.168 0.000 1.476 102 L HN 0.721 nan 8.230 nan 0.000 0.455 103 R N -0.399 120.164 120.500 0.105 0.000 2.515 103 R HA 0.811 5.151 4.340 -0.000 0.000 0.278 103 R C -0.633 175.675 176.300 0.014 0.000 1.107 103 R CA -0.337 55.813 56.100 0.083 0.000 0.945 103 R CB 1.734 32.108 30.300 0.124 0.000 1.219 103 R HN 0.886 nan 8.270 nan 0.000 0.434 104 G N 1.959 110.749 108.800 -0.018 0.000 2.293 104 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.282 104 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.282 104 G C -1.447 173.406 174.900 -0.078 0.000 1.299 104 G CA -1.197 43.874 45.100 -0.048 0.000 1.018 104 G HN 0.507 nan 8.290 nan 0.000 0.478 105 K N 0.704 121.067 120.400 -0.062 0.000 2.472 105 K HA 0.098 4.418 4.320 -0.000 0.000 0.280 105 K C 0.901 177.425 176.600 -0.127 0.000 1.028 105 K CA 0.233 56.488 56.287 -0.053 0.000 1.045 105 K CB 0.739 33.243 32.500 0.008 0.000 0.902 105 K HN 0.539 nan 8.250 nan 0.000 0.478 106 E N 2.623 122.730 120.200 -0.156 0.000 2.511 106 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 106 E C -0.630 175.890 176.600 -0.134 0.000 1.066 106 E CA 0.118 56.338 56.400 -0.300 0.000 0.871 106 E CB 0.188 29.794 29.700 -0.157 0.000 0.863 106 E HN 0.532 nan 8.360 nan 0.000 0.520 107 E N 0.907 121.094 120.200 -0.021 0.000 3.379 107 E HA -0.186 4.164 4.350 -0.000 0.000 0.257 107 E C -0.382 176.305 176.600 0.145 0.000 0.882 107 E CA -0.125 56.304 56.400 0.049 0.000 0.962 107 E CB 0.302 30.022 29.700 0.032 0.000 0.900 107 E HN 0.023 nan 8.360 nan 0.000 0.560 108 L N 4.989 126.293 121.223 0.134 0.000 2.679 108 L HA -0.013 4.327 4.340 -0.000 0.000 0.241 108 L C 0.432 177.293 176.870 -0.016 0.000 1.441 108 L CA 1.105 56.010 54.840 0.109 0.000 1.181 108 L CB -1.533 40.548 42.059 0.036 0.000 1.451 108 L HN 0.411 nan 8.230 nan 0.000 0.446 109 K N -1.807 118.558 120.400 -0.058 0.000 2.578 109 K HA 0.792 5.112 4.320 -0.000 0.000 0.287 109 K C 0.303 176.713 176.600 -0.317 0.000 1.010 109 K CA -0.542 55.612 56.287 -0.223 0.000 0.889 109 K CB 0.915 33.237 32.500 -0.296 0.000 1.514 109 K HN 0.101 nan 8.250 nan 0.000 0.424 110 G N 1.523 110.149 108.800 -0.291 0.000 2.550 110 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.277 110 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.277 110 G C 0.233 175.099 174.900 -0.058 0.000 1.190 110 G CA 0.422 45.467 45.100 -0.093 0.000 0.971 110 G HN 0.712 nan 8.290 nan 0.000 0.559 111 N N -0.748 118.005 118.700 0.087 0.000 2.309 111 N HA -0.062 4.678 4.740 -0.000 0.000 0.182 111 N C 1.820 177.347 175.510 0.028 0.000 1.018 111 N CA 1.745 54.795 53.050 -0.001 0.000 0.876 111 N CB -0.179 38.414 38.487 0.177 0.000 0.972 111 N HN 0.531 nan 8.380 nan 0.000 0.434 112 Y N 1.459 121.761 120.300 0.003 0.000 2.395 112 Y HA 0.085 4.635 4.550 -0.000 0.000 0.293 112 Y C 2.180 178.045 175.900 -0.058 0.000 1.123 112 Y CA 0.561 58.666 58.100 0.010 0.000 1.227 112 Y CB -0.238 38.250 38.460 0.048 0.000 1.012 112 Y HN -0.025 nan 8.280 nan 0.000 0.552 113 L N -0.749 120.395 121.223 -0.132 0.000 2.109 113 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 113 L C 2.020 178.732 176.870 -0.263 0.000 1.086 113 L CA 1.132 55.847 54.840 -0.209 0.000 0.760 113 L CB -0.320 41.632 42.059 -0.178 0.000 0.910 113 L HN 0.293 nan 8.230 nan 0.000 0.437 114 L N -0.492 120.521 121.223 -0.349 0.000 2.017 114 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 114 L C 2.300 179.008 176.870 -0.270 0.000 1.073 114 L CA 1.325 55.845 54.840 -0.534 0.000 0.745 114 L CB -0.832 40.441 42.059 -1.309 0.000 0.894 114 L HN 0.305 nan 8.230 nan 0.000 0.432 115 D N 0.150 120.457 120.400 -0.155 0.000 2.104 115 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 115 D C 2.169 178.415 176.300 -0.091 0.000 0.994 115 D CA 1.094 55.109 54.000 0.026 0.000 0.830 115 D CB -0.112 40.688 40.800 -0.000 0.000 0.959 115 D HN 0.177 nan 8.370 nan 0.000 0.452 116 K N 1.010 121.260 120.400 -0.250 0.000 1.991 116 K HA -0.080 4.240 4.320 -0.000 0.000 0.212 116 K C 2.475 179.006 176.600 -0.115 0.000 1.049 116 K CA 0.473 56.627 56.287 -0.221 0.000 0.932 116 K CB -1.019 31.311 32.500 -0.284 0.000 0.717 116 K HN 0.283 nan 8.250 nan 0.000 0.441 117 I N 1.191 121.694 120.570 -0.111 0.000 2.113 117 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 117 I C 2.083 178.189 176.117 -0.018 0.000 1.064 117 I CA 1.352 62.612 61.300 -0.067 0.000 1.320 117 I CB -0.367 37.586 38.000 -0.079 0.000 1.028 117 I HN 0.113 nan 8.210 nan 0.000 0.406 118 M N 0.346 119.964 119.600 0.029 0.000 2.686 118 M HA 0.072 4.552 4.480 -0.000 0.000 0.246 118 M C 1.573 177.895 176.300 0.036 0.000 1.096 118 M CA 0.940 56.281 55.300 0.067 0.000 1.076 118 M CB -1.493 31.212 32.600 0.175 0.000 1.504 118 M HN 0.538 nan 8.290 nan 0.000 0.524 119 G N 1.636 110.442 108.800 0.010 0.000 2.147 119 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 119 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 119 G C 0.120 175.026 174.900 0.011 0.000 1.005 119 G CA -0.158 44.943 45.100 0.001 0.000 0.713 119 G HN 0.504 nan 8.290 nan 0.000 0.515 120 I N 1.062 121.648 120.570 0.027 0.000 2.396 120 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 120 I C 1.039 177.176 176.117 0.034 0.000 1.056 120 I CA -0.384 60.938 61.300 0.037 0.000 1.365 120 I CB 0.958 39.000 38.000 0.071 0.000 1.407 120 I HN 0.280 nan 8.210 nan 0.000 0.509 121 E N 4.653 124.875 120.200 0.037 0.000 2.502 121 E HA 0.001 4.351 4.350 -0.000 0.000 0.261 121 E C -0.537 176.110 176.600 0.079 0.000 0.974 121 E CA 0.483 56.912 56.400 0.048 0.000 0.936 121 E CB 0.660 30.389 29.700 0.049 0.000 0.926 121 E HN 0.543 nan 8.360 nan 0.000 0.459 122 T N 4.285 118.897 114.554 0.097 0.000 2.971 122 T HA 0.425 4.775 4.350 -0.000 0.000 0.304 122 T C -1.243 173.565 174.700 0.180 0.000 1.038 122 T CA -0.706 61.496 62.100 0.170 0.000 1.007 122 T CB 0.621 69.627 68.868 0.229 0.000 1.055 122 T HN 0.462 nan 8.240 nan 0.000 0.451 123 R N 3.506 124.124 120.500 0.197 0.000 2.352 123 R HA 0.472 4.812 4.340 -0.000 0.000 0.304 123 R C -0.897 175.519 176.300 0.193 0.000 1.104 123 R CA -0.634 55.563 56.100 0.161 0.000 0.991 123 R CB 1.544 31.990 30.300 0.244 0.000 1.140 123 R HN 0.355 nan 8.270 nan 0.000 0.540 124 V N 4.564 124.518 119.914 0.067 0.000 2.427 124 V HA 0.106 4.226 4.120 -0.000 0.000 0.268 124 V C -0.359 175.694 176.094 -0.069 0.000 1.046 124 V CA -0.064 62.254 62.300 0.031 0.000 0.970 124 V CB -0.075 31.692 31.823 -0.093 0.000 1.001 124 V HN 0.480 nan 8.190 nan 0.000 0.476 125 Y N 2.605 122.845 120.300 -0.101 0.000 2.323 125 Y HA 0.199 4.749 4.550 -0.000 0.000 0.331 125 Y C 1.201 177.055 175.900 -0.075 0.000 1.092 125 Y CA -0.732 57.273 58.100 -0.158 0.000 1.150 125 Y CB 1.177 39.443 38.460 -0.323 0.000 1.200 125 Y HN 0.711 nan 8.280 nan 0.000 0.472 126 D N 2.899 123.316 120.400 0.029 0.000 2.117 126 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 126 D C 1.131 177.490 176.300 0.098 0.000 0.987 126 D CA 1.153 55.178 54.000 0.041 0.000 0.829 126 D CB 0.054 40.865 40.800 0.018 0.000 0.961 126 D HN 0.670 nan 8.370 nan 0.000 0.460 127 A N 1.036 123.956 122.820 0.166 0.000 3.492 127 A HA -0.100 4.220 4.320 -0.000 0.000 0.275 127 A C 0.631 178.318 177.584 0.172 0.000 2.189 127 A CA 0.434 52.594 52.037 0.206 0.000 1.502 127 A CB -0.878 18.345 19.000 0.372 0.000 0.762 127 A HN 0.130 nan 8.150 nan 0.000 0.564 128 K N 1.254 121.722 120.400 0.114 0.000 2.144 128 K HA 0.321 4.641 4.320 -0.000 0.000 0.270 128 K C -0.018 176.631 176.600 0.083 0.000 1.005 128 K CA 0.511 56.854 56.287 0.094 0.000 0.932 128 K CB 0.795 33.328 32.500 0.055 0.000 1.021 128 K HN 0.715 nan 8.250 nan 0.000 0.462 129 D N 0.158 120.609 120.400 0.085 0.000 1.893 129 D HA -0.157 4.483 4.640 -0.000 0.000 0.112 129 D C -0.483 175.854 176.300 0.061 0.000 1.394 129 D CA -0.060 53.978 54.000 0.064 0.000 0.483 129 D CB -0.940 39.894 40.800 0.056 0.000 3.292 129 D HN 0.510 nan 8.370 nan 0.000 0.194 130 S N 0.317 116.055 115.700 0.064 0.000 2.718 130 S HA 0.556 5.026 4.470 -0.000 0.000 0.300 130 S C 1.117 175.828 174.600 0.186 0.000 1.117 130 S CA -0.310 57.903 58.200 0.021 0.000 1.002 130 S CB 1.080 64.264 63.200 -0.028 0.000 1.092 130 S HN 0.447 nan 8.310 nan 0.000 0.542 131 F N -0.321 119.660 119.950 0.050 0.000 2.664 131 F HA 0.214 4.741 4.527 -0.000 0.000 0.297 131 F C 0.734 176.554 175.800 0.033 0.000 1.164 131 F CA -0.412 57.618 58.000 0.050 0.000 1.472 131 F CB -2.043 36.977 39.000 0.033 0.000 1.108 131 F HN 0.679 nan 8.300 nan 0.000 0.596 132 E N 0.841 121.401 120.200 0.600 0.000 2.780 132 E HA -0.032 4.318 4.350 -0.000 0.000 0.234 132 E C 1.239 177.894 176.600 0.092 0.000 1.425 132 E CA -0.135 56.415 56.400 0.249 0.000 1.481 132 E CB -0.487 29.340 29.700 0.211 0.000 1.357 132 E HN 0.350 nan 8.360 nan 0.000 0.431 133 L N 0.038 121.334 121.223 0.122 0.000 2.590 133 L HA 0.102 4.442 4.340 -0.000 0.000 0.227 133 L C 1.667 178.556 176.870 0.031 0.000 1.099 133 L CA 0.529 55.458 54.840 0.148 0.000 0.872 133 L CB 0.223 42.379 42.059 0.162 0.000 1.088 133 L HN 0.226 nan 8.230 nan 0.000 0.479 134 M N 0.064 119.638 119.600 -0.044 0.000 2.279 134 M HA -0.197 4.283 4.480 -0.000 0.000 0.264 134 M C 2.097 178.316 176.300 -0.135 0.000 1.062 134 M CA 1.589 56.820 55.300 -0.115 0.000 1.099 134 M CB -0.354 32.104 32.600 -0.236 0.000 1.394 134 M HN 0.315 nan 8.290 nan 0.000 0.426 135 K N -1.982 118.301 120.400 -0.195 0.000 2.148 135 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 135 K C 1.487 177.939 176.600 -0.246 0.000 1.050 135 K CA 1.457 57.595 56.287 -0.247 0.000 0.942 135 K CB -0.718 31.573 32.500 -0.347 0.000 0.724 135 K HN 0.243 nan 8.250 nan 0.000 0.446 136 Y N 1.339 121.541 120.300 -0.164 0.000 2.314 136 Y HA 0.067 4.617 4.550 -0.000 0.000 0.293 136 Y C 2.695 178.490 175.900 -0.173 0.000 1.129 136 Y CA 0.696 58.646 58.100 -0.250 0.000 1.201 136 Y CB -0.440 37.656 38.460 -0.607 0.000 0.999 136 Y HN 0.236 nan 8.280 nan 0.000 0.541 137 A N -0.151 122.675 122.820 0.010 0.000 1.968 137 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 137 A C 2.112 179.695 177.584 -0.003 0.000 1.169 137 A CA 1.269 53.311 52.037 0.008 0.000 0.638 137 A CB -0.241 18.756 19.000 -0.004 0.000 0.812 137 A HN 0.281 nan 8.150 nan 0.000 0.446 138 E N 0.620 120.802 120.200 -0.030 0.000 2.028 138 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 138 E C 2.006 178.600 176.600 -0.010 0.000 0.988 138 E CA 1.507 57.885 56.400 -0.036 0.000 0.799 138 E CB -0.599 29.063 29.700 -0.064 0.000 0.755 138 E HN 0.963 nan 8.360 nan 0.000 0.447 139 E N 0.908 121.110 120.200 0.003 0.000 2.160 139 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 139 E C 2.231 178.863 176.600 0.052 0.000 0.991 139 E CA 0.984 57.403 56.400 0.031 0.000 0.810 139 E CB -0.395 29.341 29.700 0.060 0.000 0.742 139 E HN 0.233 nan 8.360 nan 0.000 0.466 140 I N 1.610 122.218 120.570 0.064 0.000 2.193 140 I HA -0.164 4.006 4.170 -0.000 0.000 0.240 140 I C 2.725 178.869 176.117 0.046 0.000 1.084 140 I CA 0.936 62.278 61.300 0.070 0.000 1.365 140 I CB -0.400 37.650 38.000 0.084 0.000 1.064 140 I HN 0.201 nan 8.210 nan 0.000 0.410 141 A N 0.174 123.012 122.820 0.029 0.000 2.076 141 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 141 A C 2.201 179.793 177.584 0.014 0.000 1.160 141 A CA 1.524 53.572 52.037 0.017 0.000 0.653 141 A CB -0.388 18.608 19.000 -0.006 0.000 0.801 141 A HN 0.364 nan 8.150 nan 0.000 0.455 142 E N 0.195 120.403 120.200 0.014 0.000 2.014 142 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 142 E C 1.907 178.519 176.600 0.021 0.000 0.980 142 E CA 1.381 57.788 56.400 0.012 0.000 0.807 142 E CB -0.518 29.187 29.700 0.009 0.000 0.770 142 E HN 0.958 nan 8.360 nan 0.000 0.451 143 E N 0.479 120.697 120.200 0.030 0.000 2.515 143 E HA -0.117 4.233 4.350 -0.000 0.000 0.201 143 E C 1.662 178.281 176.600 0.032 0.000 1.071 143 E CA 0.394 56.814 56.400 0.033 0.000 0.880 143 E CB 0.058 29.784 29.700 0.043 0.000 0.828 143 E HN 0.053 nan 8.360 nan 0.000 0.540 144 L N 1.093 122.334 121.223 0.031 0.000 2.526 144 L HA 0.117 4.457 4.340 -0.000 0.000 0.210 144 L C 2.071 178.956 176.870 0.026 0.000 1.048 144 L CA 0.989 55.847 54.840 0.031 0.000 0.852 144 L CB 0.101 42.182 42.059 0.037 0.000 1.128 144 L HN 0.028 nan 8.230 nan 0.000 0.482 145 K N 0.592 121.005 120.400 0.022 0.000 2.486 145 K HA -0.098 4.222 4.320 -0.000 0.000 0.194 145 K C 1.330 177.939 176.600 0.015 0.000 1.033 145 K CA 0.867 57.165 56.287 0.018 0.000 1.004 145 K CB -0.099 32.407 32.500 0.011 0.000 0.798 145 K HN 0.379 nan 8.250 nan 0.000 0.495 146 R N 0.686 121.196 120.500 0.016 0.000 2.609 146 R HA 0.170 4.510 4.340 -0.000 0.000 0.326 146 R C -0.692 175.618 176.300 0.015 0.000 1.090 146 R CA -0.204 55.905 56.100 0.014 0.000 1.072 146 R CB 0.283 30.592 30.300 0.014 0.000 1.330 146 R HN 0.153 nan 8.270 nan 0.000 0.572 147 E N -0.227 119.983 120.200 0.017 0.000 4.126 147 E HA 0.164 4.514 4.350 -0.000 0.000 0.198 147 E C 0.072 176.682 176.600 0.017 0.000 1.093 147 E CA 0.068 56.478 56.400 0.017 0.000 1.471 147 E CB 1.138 30.849 29.700 0.019 0.000 1.190 147 E HN 0.486 nan 8.360 nan 0.000 0.407 148 G N 2.142 110.951 108.800 0.015 0.000 5.426 148 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.297 148 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.297 148 G C 0.239 175.150 174.900 0.019 0.000 1.422 148 G CA 0.031 45.140 45.100 0.015 0.000 0.938 148 G HN 0.343 nan 8.290 nan 0.000 0.754 149 R N 1.877 122.389 120.500 0.020 0.000 2.955 149 R HA 0.157 4.497 4.340 -0.000 0.000 0.334 149 R C 0.167 176.485 176.300 0.030 0.000 0.778 149 R CA 0.602 56.717 56.100 0.024 0.000 1.110 149 R CB -0.088 30.227 30.300 0.026 0.000 0.889 149 R HN 0.443 nan 8.270 nan 0.000 0.396 150 K N 5.103 125.523 120.400 0.033 0.000 2.379 150 K HA 0.129 4.449 4.320 -0.000 0.000 0.284 150 K C -1.958 174.678 176.600 0.060 0.000 1.044 150 K CA -1.109 55.204 56.287 0.043 0.000 0.974 150 K CB 0.738 33.265 32.500 0.046 0.000 0.962 150 K HN 0.370 nan 8.250 nan 0.000 0.474 151 P HA 0.203 nan 4.420 nan 0.000 0.295 151 P C -1.826 175.548 177.300 0.123 0.000 1.319 151 P CA -0.671 62.479 63.100 0.084 0.000 0.940 151 P CB 1.158 32.889 31.700 0.052 0.000 1.192 152 Y N 1.234 121.541 120.300 0.012 0.000 2.409 152 Y HA 0.493 5.043 4.550 -0.000 0.000 0.343 152 Y C -1.271 174.639 175.900 0.017 0.000 0.973 152 Y CA -0.672 57.436 58.100 0.014 0.000 1.064 152 Y CB 1.843 40.312 38.460 0.015 0.000 1.207 152 Y HN 0.058 nan 8.280 nan 0.000 0.452 153 V N 7.749 127.464 119.914 -0.332 0.000 2.409 153 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 153 V C -0.216 175.776 176.094 -0.169 0.000 1.020 153 V CA -0.766 61.444 62.300 -0.150 0.000 0.848 153 V CB 1.310 33.053 31.823 -0.135 0.000 0.990 153 V HN 0.637 nan 8.190 nan 0.000 0.430 154 I N 7.304 127.911 120.570 0.061 0.000 2.385 154 I HA 0.361 4.531 4.170 -0.000 0.000 0.294 154 I C -1.961 174.206 176.117 0.083 0.000 0.988 154 I CA -1.859 59.525 61.300 0.139 0.000 1.265 154 I CB 1.758 39.921 38.000 0.272 0.000 1.388 154 I HN 0.421 nan 8.210 nan 0.000 0.480 155 P HA 0.088 nan 4.420 nan 0.000 0.281 155 P C -2.590 174.721 177.300 0.018 0.000 1.274 155 P CA -0.690 62.398 63.100 -0.020 0.000 0.794 155 P CB -0.413 31.266 31.700 -0.035 0.000 1.201 156 P HA 0.186 nan 4.420 nan 0.000 0.282 156 P C 0.277 177.518 177.300 -0.099 0.000 1.274 156 P CA 0.646 63.769 63.100 0.038 0.000 0.770 156 P CB 0.019 31.814 31.700 0.158 0.000 0.867 157 G N 3.333 111.916 108.800 -0.362 0.000 2.246 157 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.273 157 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.273 157 G C 0.732 175.224 174.900 -0.680 0.000 1.055 157 G CA 0.095 44.717 45.100 -0.796 0.000 0.851 157 G HN 0.970 nan 8.290 nan 0.000 0.500 158 G N -1.159 107.355 108.800 -0.476 0.000 2.393 158 G HA2 0.146 4.106 3.960 -0.000 0.000 0.299 158 G HA3 0.146 4.106 3.960 -0.000 0.000 0.299 158 G C 0.796 175.677 174.900 -0.032 0.000 0.990 158 G CA 1.080 46.176 45.100 -0.007 0.000 1.118 158 G HN 2.261 nan 8.290 nan 0.000 0.513 159 A N 0.177 122.971 122.820 -0.043 0.000 3.105 159 A HA 0.673 4.993 4.320 -0.000 0.000 0.272 159 A C 1.168 178.749 177.584 -0.005 0.000 1.466 159 A CA 0.788 52.809 52.037 -0.027 0.000 1.101 159 A CB -0.258 18.729 19.000 -0.021 0.000 1.065 159 A HN 1.761 nan 8.150 nan 0.000 0.643 160 S N -1.503 114.205 115.700 0.013 0.000 2.704 160 S HA 0.645 5.115 4.470 -0.000 0.000 0.305 160 S C -2.220 172.385 174.600 0.009 0.000 1.107 160 S CA -1.404 56.805 58.200 0.015 0.000 0.993 160 S CB 1.429 64.650 63.200 0.035 0.000 1.110 160 S HN 0.021 nan 8.310 nan 0.000 0.534 161 P HA -0.070 nan 4.420 nan 0.000 0.216 161 P C 1.540 178.808 177.300 -0.054 0.000 1.150 161 P CA 0.875 63.962 63.100 -0.023 0.000 0.837 161 P CB -0.226 31.469 31.700 -0.008 0.000 0.786 162 I N -2.853 117.715 120.570 -0.003 0.000 2.617 162 I HA 0.102 4.272 4.170 -0.000 0.000 0.256 162 I C 1.924 178.038 176.117 -0.005 0.000 1.167 162 I CA 1.648 62.937 61.300 -0.019 0.000 1.469 162 I CB -1.405 36.671 38.000 0.126 0.000 1.098 162 I HN -0.205 nan 8.210 nan 0.000 0.436 163 G N -0.127 108.703 108.800 0.050 0.000 2.623 163 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.214 163 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.214 163 G C 1.372 176.302 174.900 0.049 0.000 1.138 163 G CA 0.832 45.985 45.100 0.089 0.000 0.794 163 G HN 0.426 nan 8.290 nan 0.000 0.535 164 T N 1.354 115.899 114.554 -0.015 0.000 3.055 164 T HA 0.094 4.444 4.350 -0.000 0.000 0.265 164 T C 2.221 176.880 174.700 -0.068 0.000 1.111 164 T CA 0.084 62.168 62.100 -0.026 0.000 1.118 164 T CB -0.036 68.800 68.868 -0.053 0.000 0.909 164 T HN 0.170 nan 8.240 nan 0.000 0.501 165 L N 0.767 121.870 121.223 -0.199 0.000 2.456 165 L HA 0.062 4.402 4.340 -0.000 0.000 0.224 165 L C 2.785 179.549 176.870 -0.177 0.000 1.148 165 L CA 0.678 55.262 54.840 -0.427 0.000 0.825 165 L CB -0.748 40.670 42.059 -1.068 0.000 0.937 165 L HN 0.318 nan 8.230 nan 0.000 0.450 166 G N -0.730 108.126 108.800 0.094 0.000 2.402 166 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.216 166 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.216 166 G C 1.201 176.124 174.900 0.038 0.000 1.162 166 G CA 0.502 45.721 45.100 0.198 0.000 0.777 166 G HN 0.309 nan 8.290 nan 0.000 0.539 167 Y N -0.148 120.147 120.300 -0.009 0.000 2.462 167 Y HA 0.229 4.779 4.550 -0.000 0.000 0.261 167 Y C 2.367 178.244 175.900 -0.038 0.000 1.146 167 Y CA -0.197 57.890 58.100 -0.023 0.000 1.283 167 Y CB 0.737 39.177 38.460 -0.034 0.000 1.090 167 Y HN 0.040 nan 8.280 nan 0.000 0.526 168 V N -0.289 119.645 119.914 0.033 0.000 3.461 168 V HA -0.056 4.064 4.120 -0.000 0.000 0.267 168 V C 2.034 178.105 176.094 -0.038 0.000 1.186 168 V CA 1.144 63.427 62.300 -0.029 0.000 1.154 168 V CB -0.208 31.547 31.823 -0.114 0.000 0.802 168 V HN 0.268 nan 8.190 nan 0.000 0.474 169 R N 0.058 120.541 120.500 -0.027 0.000 2.335 169 R HA 0.258 4.598 4.340 -0.000 0.000 0.210 169 R C 1.934 178.210 176.300 -0.041 0.000 0.892 169 R CA 0.844 56.945 56.100 0.002 0.000 1.048 169 R CB 0.218 30.573 30.300 0.092 0.000 1.067 169 R HN 0.423 nan 8.270 nan 0.000 0.524 170 A N 0.625 123.379 122.820 -0.111 0.000 1.984 170 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 170 A C 1.972 179.525 177.584 -0.051 0.000 1.173 170 A CA 0.925 52.859 52.037 -0.172 0.000 0.673 170 A CB -0.323 18.419 19.000 -0.430 0.000 0.830 170 A HN 0.219 nan 8.150 nan 0.000 0.453 171 V N -1.407 118.505 119.914 -0.003 0.000 2.515 171 V HA -0.018 4.102 4.120 -0.000 0.000 0.250 171 V C 2.129 178.245 176.094 0.037 0.000 1.058 171 V CA 2.222 64.539 62.300 0.029 0.000 1.064 171 V CB -1.359 30.482 31.823 0.030 0.000 0.675 171 V HN 0.344 nan 8.190 nan 0.000 0.461 172 G N 0.141 108.962 108.800 0.034 0.000 2.402 172 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 172 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 172 G C 1.502 176.443 174.900 0.068 0.000 1.162 172 G CA 0.922 46.066 45.100 0.074 0.000 0.777 172 G HN 0.702 nan 8.290 nan 0.000 0.539 173 E N 0.253 120.471 120.200 0.030 0.000 2.028 173 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 173 E C 2.439 179.059 176.600 0.034 0.000 0.988 173 E CA 0.683 57.095 56.400 0.019 0.000 0.799 173 E CB -0.302 29.385 29.700 -0.021 0.000 0.755 173 E HN 0.430 nan 8.360 nan 0.000 0.447 174 I N 1.189 121.778 120.570 0.032 0.000 2.315 174 I HA -0.303 3.867 4.170 -0.000 0.000 0.251 174 I C 2.427 178.598 176.117 0.090 0.000 1.125 174 I CA 1.169 62.508 61.300 0.066 0.000 1.392 174 I CB -0.306 37.736 38.000 0.068 0.000 1.065 174 I HN 0.269 nan 8.210 nan 0.000 0.424 175 A N -0.657 122.212 122.820 0.082 0.000 2.072 175 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 175 A C 2.318 179.945 177.584 0.073 0.000 1.156 175 A CA 1.556 53.647 52.037 0.089 0.000 0.701 175 A CB -0.529 18.537 19.000 0.109 0.000 0.816 175 A HN 0.309 nan 8.150 nan 0.000 0.458 176 T N -0.043 114.547 114.554 0.061 0.000 2.937 176 T HA -0.085 4.265 4.350 -0.000 0.000 0.260 176 T C 2.120 176.836 174.700 0.026 0.000 1.051 176 T CA 1.496 63.617 62.100 0.035 0.000 1.141 176 T CB -0.103 68.781 68.868 0.026 0.000 0.879 176 T HN 0.831 nan 8.240 nan 0.000 0.459 177 Q N -0.138 119.684 119.800 0.037 0.000 2.339 177 Q HA 0.217 4.557 4.340 -0.000 0.000 0.205 177 Q C 1.140 177.160 176.000 0.034 0.000 0.925 177 Q CA 0.371 56.196 55.803 0.037 0.000 0.898 177 Q CB 0.087 28.855 28.738 0.050 0.000 1.013 177 Q HN 0.212 nan 8.270 nan 0.000 0.504 178 S N 1.916 117.641 115.700 0.042 0.000 2.525 178 S HA 0.095 4.565 4.470 -0.000 0.000 0.278 178 S C -0.328 174.240 174.600 -0.053 0.000 1.234 178 S CA -0.689 57.521 58.200 0.017 0.000 1.058 178 S CB 0.960 64.221 63.200 0.101 0.000 0.983 178 S HN 0.438 nan 8.310 nan 0.000 0.495 179 E N 4.208 124.346 120.200 -0.105 0.000 3.588 179 E HA 0.334 4.684 4.350 -0.000 0.000 0.213 179 E C -1.321 175.137 176.600 -0.237 0.000 1.168 179 E CA -0.582 55.740 56.400 -0.131 0.000 1.254 179 E CB 0.207 29.859 29.700 -0.080 0.000 1.302 179 E HN 0.264 nan 8.360 nan 0.000 0.429 180 V N 2.894 122.565 119.914 -0.405 0.000 2.663 180 V HA 0.115 4.235 4.120 -0.000 0.000 0.286 180 V C -0.321 175.248 176.094 -0.875 0.000 1.085 180 V CA -1.090 60.796 62.300 -0.689 0.000 0.916 180 V CB 1.706 32.852 31.823 -1.128 0.000 1.039 180 V HN 0.435 nan 8.190 nan 0.000 0.453 181 K N 4.715 124.827 120.400 -0.479 0.000 2.315 181 K HA 0.331 4.651 4.320 -0.000 0.000 0.291 181 K C -0.868 175.569 176.600 -0.272 0.000 1.074 181 K CA 0.101 56.213 56.287 -0.291 0.000 0.936 181 K CB 0.153 32.577 32.500 -0.126 0.000 1.049 181 K HN 0.368 nan 8.250 nan 0.000 0.471 182 F N 2.354 122.308 119.950 0.007 0.000 2.412 182 F HA 0.080 4.607 4.527 -0.000 0.000 0.348 182 F C 1.328 177.157 175.800 0.048 0.000 1.102 182 F CA -0.485 57.540 58.000 0.042 0.000 1.196 182 F CB 0.898 39.926 39.000 0.046 0.000 1.144 182 F HN 0.501 nan 8.300 nan 0.000 0.541 183 D N 0.561 121.114 120.400 0.255 0.000 2.224 183 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 183 D C 0.367 176.755 176.300 0.146 0.000 0.965 183 D CA 0.992 55.086 54.000 0.157 0.000 0.852 183 D CB 0.095 40.970 40.800 0.126 0.000 0.947 183 D HN 0.398 nan 8.370 nan 0.000 0.494 184 S N -0.325 115.476 115.700 0.169 0.000 2.562 184 S HA 0.507 4.977 4.470 -0.000 0.000 0.274 184 S C -0.895 173.738 174.600 0.056 0.000 1.160 184 S CA -0.950 57.311 58.200 0.102 0.000 0.933 184 S CB 1.106 64.346 63.200 0.067 0.000 1.100 184 S HN 0.010 nan 8.310 nan 0.000 0.468 185 I N 3.167 123.748 120.570 0.019 0.000 2.321 185 I HA 0.475 4.645 4.170 -0.000 0.000 0.291 185 I C -0.259 175.843 176.117 -0.025 0.000 0.998 185 I CA -1.081 60.190 61.300 -0.049 0.000 1.227 185 I CB 1.746 39.718 38.000 -0.048 0.000 1.368 185 I HN 0.690 nan 8.210 nan 0.000 0.466 186 V N 5.569 125.470 119.914 -0.022 0.000 2.384 186 V HA 0.672 4.792 4.120 -0.000 0.000 0.287 186 V C -0.521 175.538 176.094 -0.059 0.000 1.020 186 V CA -0.492 61.808 62.300 -0.000 0.000 0.850 186 V CB 1.627 33.478 31.823 0.047 0.000 0.987 186 V HN 0.510 nan 8.190 nan 0.000 0.436 187 V N 4.116 123.982 119.914 -0.079 0.000 3.103 187 V HA 0.946 5.066 4.120 -0.000 0.000 0.318 187 V C 0.488 176.553 176.094 -0.049 0.000 1.114 187 V CA -0.109 62.099 62.300 -0.153 0.000 1.020 187 V CB 2.411 34.126 31.823 -0.179 0.000 1.085 187 V HN 1.422 nan 8.190 nan 0.000 0.446 188 A N 3.011 125.810 122.820 -0.036 0.000 2.252 188 A HA 0.833 5.153 4.320 -0.000 0.000 0.309 188 A C 0.079 177.680 177.584 0.028 0.000 1.285 188 A CA 0.091 52.169 52.037 0.069 0.000 0.900 188 A CB 0.429 19.540 19.000 0.185 0.000 1.157 188 A HN 1.523 nan 8.150 nan 0.000 0.536 189 A N 2.270 125.096 122.820 0.010 0.000 2.331 189 A HA 0.688 5.008 4.320 -0.000 0.000 0.283 189 A C 0.904 178.486 177.584 -0.003 0.000 1.142 189 A CA 0.321 52.338 52.037 -0.034 0.000 0.812 189 A CB 0.516 19.461 19.000 -0.091 0.000 1.074 189 A HN 1.499 nan 8.150 nan 0.000 0.497 190 G N 0.013 108.804 108.800 -0.014 0.000 2.573 190 G HA2 0.242 4.202 3.960 -0.000 0.000 0.178 190 G HA3 0.242 4.202 3.960 -0.000 0.000 0.178 190 G C 1.468 176.337 174.900 -0.052 0.000 1.706 190 G CA 0.896 45.985 45.100 -0.017 0.000 0.760 190 G HN 1.294 nan 8.290 nan 0.000 0.778 191 S N 0.246 115.919 115.700 -0.046 0.000 2.481 191 S HA 0.298 4.768 4.470 -0.000 0.000 0.231 191 S C 1.980 176.566 174.600 -0.024 0.000 0.996 191 S CA 1.361 59.547 58.200 -0.022 0.000 0.942 191 S CB -0.297 62.880 63.200 -0.038 0.000 0.768 191 S HN 2.197 nan 8.310 nan 0.000 0.520 192 G N 0.037 108.806 108.800 -0.051 0.000 2.148 192 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.254 192 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.254 192 G C 0.872 175.733 174.900 -0.064 0.000 0.981 192 G CA 0.251 45.320 45.100 -0.052 0.000 0.670 192 G HN 1.034 nan 8.290 nan 0.000 0.528 193 G N -0.710 108.041 108.800 -0.083 0.000 2.448 193 G HA2 0.116 4.076 3.960 -0.000 0.000 0.218 193 G HA3 0.116 4.076 3.960 -0.000 0.000 0.218 193 G C 1.552 176.373 174.900 -0.130 0.000 1.135 193 G CA 2.254 47.303 45.100 -0.085 0.000 0.784 193 G HN 0.564 nan 8.290 nan 0.000 0.543 194 T N 1.028 115.445 114.554 -0.228 0.000 2.735 194 T HA 0.027 4.377 4.350 -0.000 0.000 0.256 194 T C 2.248 176.783 174.700 -0.274 0.000 1.042 194 T CA 0.552 62.395 62.100 -0.429 0.000 1.147 194 T CB -0.325 68.165 68.868 -0.631 0.000 0.865 194 T HN 0.090 nan 8.240 nan 0.000 0.421 195 L N 0.928 122.040 121.223 -0.185 0.000 2.081 195 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 195 L C 2.738 179.574 176.870 -0.058 0.000 1.080 195 L CA 1.740 56.520 54.840 -0.100 0.000 0.754 195 L CB -0.659 41.360 42.059 -0.067 0.000 0.893 195 L HN 0.305 nan 8.230 nan 0.000 0.433 196 A N -0.262 122.523 122.820 -0.059 0.000 1.877 196 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 196 A C 2.300 179.869 177.584 -0.024 0.000 1.186 196 A CA 1.709 53.725 52.037 -0.034 0.000 0.620 196 A CB -1.270 17.709 19.000 -0.035 0.000 0.822 196 A HN 0.525 nan 8.150 nan 0.000 0.443 197 G N -0.452 108.337 108.800 -0.018 0.000 2.421 197 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.216 197 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.216 197 G C 1.602 176.533 174.900 0.052 0.000 1.171 197 G CA 0.964 46.087 45.100 0.039 0.000 0.775 197 G HN 0.412 nan 8.290 nan 0.000 0.543 198 L N 0.750 122.002 121.223 0.048 0.000 2.042 198 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 198 L C 3.226 180.110 176.870 0.023 0.000 1.076 198 L CA 1.611 56.480 54.840 0.049 0.000 0.749 198 L CB -0.149 41.922 42.059 0.020 0.000 0.893 198 L HN 0.232 nan 8.230 nan 0.000 0.432 199 S N -0.367 115.337 115.700 0.007 0.000 2.345 199 S HA -0.185 4.285 4.470 -0.000 0.000 0.220 199 S C 1.827 176.425 174.600 -0.003 0.000 1.031 199 S CA 1.141 59.344 58.200 0.005 0.000 0.996 199 S CB -0.386 62.816 63.200 0.003 0.000 0.882 199 S HN 0.385 nan 8.310 nan 0.000 0.445 200 L N 1.361 122.577 121.223 -0.013 0.000 2.046 200 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 200 L C 2.406 179.257 176.870 -0.031 0.000 1.077 200 L CA 1.552 56.376 54.840 -0.027 0.000 0.747 200 L CB -1.023 41.010 42.059 -0.044 0.000 0.896 200 L HN 0.467 nan 8.230 nan 0.000 0.432 201 G N -0.091 108.696 108.800 -0.021 0.000 2.421 201 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 201 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 201 G C 1.545 176.432 174.900 -0.020 0.000 1.171 201 G CA 0.616 45.702 45.100 -0.022 0.000 0.775 201 G HN 0.356 nan 8.290 nan 0.000 0.543 202 L N 0.820 122.042 121.223 -0.002 0.000 2.275 202 L HA -0.025 4.315 4.340 -0.000 0.000 0.215 202 L C 3.068 179.933 176.870 -0.009 0.000 1.119 202 L CA 0.999 55.842 54.840 0.004 0.000 0.790 202 L CB -0.119 41.954 42.059 0.022 0.000 0.919 202 L HN 0.390 nan 8.230 nan 0.000 0.443 203 S N 0.361 116.052 115.700 -0.015 0.000 2.357 203 S HA -0.089 4.381 4.470 -0.000 0.000 0.221 203 S C 1.959 176.539 174.600 -0.034 0.000 1.031 203 S CA 0.757 58.946 58.200 -0.018 0.000 0.982 203 S CB -0.114 63.077 63.200 -0.015 0.000 0.853 203 S HN 0.326 nan 8.310 nan 0.000 0.458 204 I N 1.391 121.931 120.570 -0.050 0.000 2.361 204 I HA -0.107 4.063 4.170 -0.000 0.000 0.251 204 I C 1.473 177.523 176.117 -0.112 0.000 1.133 204 I CA 1.063 62.320 61.300 -0.072 0.000 1.413 204 I CB -0.223 37.729 38.000 -0.080 0.000 1.073 204 I HN 0.309 nan 8.210 nan 0.000 0.424 205 L N 0.587 121.738 121.223 -0.121 0.000 2.629 205 L HA 0.079 4.419 4.340 -0.000 0.000 0.230 205 L C 0.635 177.463 176.870 -0.071 0.000 1.151 205 L CA -0.139 54.605 54.840 -0.160 0.000 0.924 205 L CB -0.699 41.268 42.059 -0.152 0.000 1.137 205 L HN 0.356 nan 8.230 nan 0.000 0.457 206 N N 2.874 121.548 118.700 -0.044 0.000 2.777 206 N HA -0.212 4.528 4.740 -0.000 0.000 0.290 206 N C -0.424 175.085 175.510 -0.002 0.000 1.040 206 N CA 0.907 53.947 53.050 -0.016 0.000 0.819 206 N CB -0.107 38.373 38.487 -0.011 0.000 0.952 206 N HN 0.501 nan 8.380 nan 0.000 0.584 207 E N 0.510 120.714 120.200 0.006 0.000 2.320 207 E HA 0.196 4.546 4.350 -0.000 0.000 0.264 207 E C -0.366 176.251 176.600 0.029 0.000 0.923 207 E CA -0.698 55.715 56.400 0.021 0.000 0.796 207 E CB 0.583 30.301 29.700 0.030 0.000 1.262 207 E HN 0.199 nan 8.360 nan 0.000 0.428 208 D N 0.353 120.774 120.400 0.035 0.000 2.325 208 D HA 0.154 4.794 4.640 -0.000 0.000 0.234 208 D C 0.046 176.380 176.300 0.055 0.000 1.122 208 D CA 0.133 54.158 54.000 0.040 0.000 0.850 208 D CB -0.055 40.767 40.800 0.037 0.000 0.921 208 D HN 0.229 nan 8.370 nan 0.000 0.513 209 I N 0.717 121.326 120.570 0.065 0.000 2.779 209 I HA 0.147 4.317 4.170 -0.000 0.000 0.285 209 I C 0.761 176.921 176.117 0.071 0.000 1.134 209 I CA -0.184 61.168 61.300 0.087 0.000 1.398 209 I CB 0.698 38.760 38.000 0.103 0.000 1.404 209 I HN -0.260 nan 8.210 nan 0.000 0.587 210 R N 5.181 125.726 120.500 0.076 0.000 2.343 210 R HA 0.371 4.711 4.340 -0.000 0.000 0.320 210 R C -2.556 173.779 176.300 0.058 0.000 0.956 210 R CA -1.738 54.402 56.100 0.066 0.000 0.836 210 R CB 1.419 31.763 30.300 0.074 0.000 1.151 210 R HN 0.250 nan 8.270 nan 0.000 0.450 211 P HA 0.089 nan 4.420 nan 0.000 0.280 211 P C -0.748 176.587 177.300 0.057 0.000 1.386 211 P CA -0.203 62.921 63.100 0.039 0.000 0.899 211 P CB 0.825 32.542 31.700 0.029 0.000 1.098 212 V N 4.760 124.705 119.914 0.051 0.000 2.311 212 V HA 0.482 4.602 4.120 -0.000 0.000 0.275 212 V C 1.018 177.149 176.094 0.061 0.000 1.022 212 V CA -0.356 61.993 62.300 0.082 0.000 0.830 212 V CB 1.034 32.874 31.823 0.028 0.000 1.012 212 V HN 0.576 nan 8.190 nan 0.000 0.452 213 G N 4.142 112.999 108.800 0.096 0.000 2.448 213 G HA2 0.667 4.627 3.960 -0.000 0.000 0.285 213 G HA3 0.667 4.627 3.960 -0.000 0.000 0.285 213 G C -0.820 174.137 174.900 0.095 0.000 1.176 213 G CA -0.437 44.693 45.100 0.049 0.000 0.852 213 G HN 0.695 nan 8.290 nan 0.000 0.530 214 I N 1.112 121.711 120.570 0.047 0.000 2.500 214 I HA 0.586 4.756 4.170 -0.000 0.000 0.286 214 I C 0.166 176.304 176.117 0.036 0.000 1.063 214 I CA -1.013 60.339 61.300 0.086 0.000 1.062 214 I CB 1.501 39.540 38.000 0.064 0.000 1.223 214 I HN 0.612 nan 8.210 nan 0.000 0.435 215 A N 6.229 129.025 122.820 -0.039 0.000 2.404 215 A HA 0.386 4.706 4.320 -0.000 0.000 0.273 215 A C 0.843 178.448 177.584 0.036 0.000 1.144 215 A CA -0.171 51.806 52.037 -0.099 0.000 0.806 215 A CB 0.514 19.318 19.000 -0.328 0.000 1.080 215 A HN 0.907 nan 8.150 nan 0.000 0.509 216 V N 1.220 121.173 119.914 0.064 0.000 3.649 216 V HA 0.506 4.626 4.120 -0.000 0.000 0.275 216 V C 0.796 176.977 176.094 0.146 0.000 1.281 216 V CA 0.608 62.978 62.300 0.116 0.000 1.143 216 V CB -0.987 30.890 31.823 0.090 0.000 0.892 216 V HN 1.026 nan 8.190 nan 0.000 0.441 217 G N -0.028 108.837 108.800 0.108 0.000 2.694 217 G HA2 0.572 4.532 3.960 -0.000 0.000 0.290 217 G HA3 0.572 4.532 3.960 -0.000 0.000 0.290 217 G C -1.015 173.949 174.900 0.107 0.000 1.386 217 G CA -1.530 43.670 45.100 0.167 0.000 0.872 217 G HN 0.256 nan 8.290 nan 0.000 0.475 218 R N 0.366 120.940 120.500 0.123 0.000 2.976 218 R HA -0.074 4.266 4.340 -0.000 0.000 0.354 218 R C 0.239 176.631 176.300 0.154 0.000 0.794 218 R CA -0.002 56.163 56.100 0.109 0.000 1.085 218 R CB -0.366 29.980 30.300 0.077 0.000 0.896 218 R HN 0.376 nan 8.270 nan 0.000 0.393 219 F N 3.941 123.880 119.950 -0.018 0.000 2.583 219 F HA -0.049 4.478 4.527 -0.000 0.000 0.330 219 F C 1.396 177.171 175.800 -0.042 0.000 1.298 219 F CA -0.671 57.312 58.000 -0.028 0.000 1.099 219 F CB -0.125 38.858 39.000 -0.029 0.000 1.540 219 F HN 0.742 nan 8.300 nan 0.000 0.673 220 G N 2.845 111.757 108.800 0.187 0.000 2.311 220 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.274 220 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.274 220 G C 0.582 175.442 174.900 -0.065 0.000 1.511 220 G CA 0.648 45.758 45.100 0.018 0.000 1.041 220 G HN 0.601 nan 8.290 nan 0.000 0.527 221 E N -2.564 117.597 120.200 -0.065 0.000 2.444 221 E HA 0.033 4.383 4.350 -0.000 0.000 0.203 221 E C 1.716 178.296 176.600 -0.033 0.000 0.847 221 E CA -0.057 56.292 56.400 -0.085 0.000 1.142 221 E CB -0.239 29.412 29.700 -0.082 0.000 1.125 221 E HN 0.185 nan 8.360 nan 0.000 0.521 222 V N 2.230 122.131 119.914 -0.021 0.000 3.394 222 V HA 0.112 4.232 4.120 -0.000 0.000 0.340 222 V C 0.582 176.701 176.094 0.041 0.000 1.174 222 V CA 0.674 62.984 62.300 0.017 0.000 1.368 222 V CB -0.352 31.493 31.823 0.035 0.000 1.111 222 V HN 0.351 nan 8.190 nan 0.000 0.420 223 M N -0.290 119.346 119.600 0.061 0.000 2.616 223 M HA 0.141 4.621 4.480 -0.000 0.000 0.194 223 M C 1.932 178.348 176.300 0.194 0.000 1.946 223 M CA 1.466 56.847 55.300 0.135 0.000 1.196 223 M CB 0.057 32.785 32.600 0.213 0.000 1.356 223 M HN 0.319 nan 8.290 nan 0.000 0.599 224 T N 0.009 114.709 114.554 0.244 0.000 3.202 224 T HA -0.029 4.321 4.350 -0.000 0.000 0.267 224 T C 1.202 175.935 174.700 0.054 0.000 1.183 224 T CA 1.737 63.947 62.100 0.182 0.000 1.055 224 T CB -0.191 68.513 68.868 -0.273 0.000 0.898 224 T HN 0.358 nan 8.240 nan 0.000 0.555 225 S N -1.496 114.233 115.700 0.048 0.000 2.700 225 S HA 0.316 4.786 4.470 -0.000 0.000 0.272 225 S C 1.275 175.896 174.600 0.034 0.000 1.052 225 S CA -0.299 57.915 58.200 0.024 0.000 1.317 225 S CB 0.026 63.223 63.200 -0.005 0.000 1.212 225 S HN 0.480 nan 8.310 nan 0.000 0.675 226 K N 0.878 121.309 120.400 0.052 0.000 2.323 226 K HA 0.177 4.497 4.320 -0.000 0.000 0.197 226 K C 1.894 178.523 176.600 0.048 0.000 1.043 226 K CA 0.540 56.860 56.287 0.055 0.000 0.997 226 K CB -0.046 32.502 32.500 0.080 0.000 0.807 226 K HN 0.296 nan 8.250 nan 0.000 0.497 227 L N 2.075 123.332 121.223 0.057 0.000 2.013 227 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 227 L C 1.320 178.208 176.870 0.030 0.000 1.073 227 L CA 2.068 56.935 54.840 0.045 0.000 0.753 227 L CB -0.536 41.563 42.059 0.067 0.000 0.890 227 L HN 0.180 nan 8.230 nan 0.000 0.432 228 D N -0.998 119.421 120.400 0.031 0.000 2.149 228 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 228 D C 1.966 178.274 176.300 0.013 0.000 0.972 228 D CA 1.231 55.243 54.000 0.019 0.000 0.835 228 D CB -0.285 40.525 40.800 0.018 0.000 0.966 228 D HN 0.612 nan 8.370 nan 0.000 0.476 229 N N 0.708 119.418 118.700 0.016 0.000 2.166 229 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 229 N C 2.059 177.574 175.510 0.008 0.000 1.019 229 N CA 0.324 53.381 53.050 0.012 0.000 0.856 229 N CB 0.069 38.565 38.487 0.016 0.000 0.993 229 N HN 0.108 nan 8.380 nan 0.000 0.426 230 L N 1.232 122.461 121.223 0.009 0.000 1.943 230 L HA -0.183 4.157 4.340 -0.000 0.000 0.215 230 L C 2.427 179.293 176.870 -0.007 0.000 1.074 230 L CA 1.253 56.094 54.840 0.001 0.000 0.759 230 L CB -0.540 41.519 42.059 0.001 0.000 0.888 230 L HN 0.236 nan 8.230 nan 0.000 0.433 231 I N -0.071 120.495 120.570 -0.007 0.000 2.290 231 I HA -0.430 3.740 4.170 -0.000 0.000 0.253 231 I C 2.641 178.750 176.117 -0.013 0.000 1.112 231 I CA 1.582 62.874 61.300 -0.013 0.000 1.377 231 I CB -0.385 37.612 38.000 -0.006 0.000 1.060 231 I HN 0.376 nan 8.210 nan 0.000 0.428 232 K N 1.036 121.432 120.400 -0.006 0.000 2.031 232 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 232 K C 1.939 178.536 176.600 -0.006 0.000 1.049 232 K CA 1.307 57.592 56.287 -0.004 0.000 0.939 232 K CB 0.028 32.528 32.500 -0.000 0.000 0.717 232 K HN 0.338 nan 8.250 nan 0.000 0.438 233 E N 0.186 120.383 120.200 -0.005 0.000 2.047 233 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 233 E C 2.032 178.627 176.600 -0.009 0.000 0.987 233 E CA 1.012 57.411 56.400 -0.003 0.000 0.799 233 E CB -0.105 29.594 29.700 -0.000 0.000 0.752 233 E HN 0.408 nan 8.360 nan 0.000 0.449 234 A N 1.814 124.619 122.820 -0.026 0.000 1.858 234 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 234 A C 2.474 180.024 177.584 -0.057 0.000 1.190 234 A CA 1.789 53.792 52.037 -0.056 0.000 0.617 234 A CB -0.847 18.106 19.000 -0.078 0.000 0.827 234 A HN 0.289 nan 8.150 nan 0.000 0.443 235 A N -0.430 122.365 122.820 -0.043 0.000 2.042 235 A HA -0.242 4.078 4.320 -0.000 0.000 0.222 235 A C 1.873 179.447 177.584 -0.016 0.000 1.167 235 A CA 1.898 53.914 52.037 -0.034 0.000 0.649 235 A CB -0.536 18.451 19.000 -0.022 0.000 0.809 235 A HN 0.694 nan 8.150 nan 0.000 0.457 236 E N -0.813 119.384 120.200 -0.004 0.000 2.299 236 E HA 0.047 4.397 4.350 -0.000 0.000 0.193 236 E C 1.831 178.455 176.600 0.039 0.000 0.998 236 E CA 0.202 56.610 56.400 0.014 0.000 0.851 236 E CB -0.103 29.605 29.700 0.014 0.000 0.795 236 E HN 0.648 nan 8.360 nan 0.000 0.492 237 L N 0.568 121.819 121.223 0.047 0.000 2.005 237 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 237 L C 2.183 179.167 176.870 0.189 0.000 1.072 237 L CA 1.065 55.991 54.840 0.143 0.000 0.744 237 L CB -0.246 41.885 42.059 0.121 0.000 0.895 237 L HN 0.172 nan 8.230 nan 0.000 0.433 238 L N -0.136 121.113 121.223 0.043 0.000 2.633 238 L HA 0.037 4.377 4.340 -0.000 0.000 0.235 238 L C 1.400 178.299 176.870 0.048 0.000 1.163 238 L CA 0.486 55.344 54.840 0.030 0.000 0.859 238 L CB -1.086 40.921 42.059 -0.086 0.000 0.973 238 L HN 0.507 nan 8.230 nan 0.000 0.451 239 G N 0.884 109.712 108.800 0.046 0.000 2.283 239 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.280 239 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.280 239 G C -0.011 174.898 174.900 0.016 0.000 1.029 239 G CA 0.601 45.721 45.100 0.032 0.000 0.840 239 G HN 0.248 nan 8.290 nan 0.000 0.505 240 V N -0.924 118.992 119.914 0.003 0.000 2.769 240 V HA 0.674 4.794 4.120 -0.000 0.000 0.312 240 V C 0.519 176.609 176.094 -0.006 0.000 1.058 240 V CA -1.286 61.012 62.300 -0.003 0.000 0.952 240 V CB 1.434 33.248 31.823 -0.014 0.000 1.019 240 V HN 0.273 nan 8.190 nan 0.000 0.445 241 K N 3.832 124.230 120.400 -0.004 0.000 2.378 241 K HA 0.260 4.580 4.320 -0.000 0.000 0.288 241 K C -0.327 176.269 176.600 -0.007 0.000 1.057 241 K CA -0.064 56.221 56.287 -0.004 0.000 0.971 241 K CB 1.253 33.753 32.500 -0.001 0.000 0.975 241 K HN 0.580 nan 8.250 nan 0.000 0.475 242 V N 3.022 122.932 119.914 -0.007 0.000 2.901 242 V HA -0.109 4.011 4.120 -0.000 0.000 0.307 242 V C 1.113 177.205 176.094 -0.004 0.000 1.084 242 V CA 0.537 62.832 62.300 -0.008 0.000 1.184 242 V CB 1.141 32.961 31.823 -0.006 0.000 0.941 242 V HN 0.845 nan 8.190 nan 0.000 0.493 243 E N 4.543 124.741 120.200 -0.004 0.000 3.145 243 E HA 0.336 4.686 4.350 -0.000 0.000 0.412 243 E C -0.617 175.985 176.600 0.004 0.000 0.371 243 E CA 0.786 57.187 56.400 0.000 0.000 2.392 243 E CB 0.287 29.988 29.700 0.001 0.000 2.126 243 E HN 0.544 nan 8.360 nan 0.000 0.483 244 V N 1.754 121.673 119.914 0.008 0.000 2.612 244 V HA 0.376 4.496 4.120 -0.000 0.000 0.301 244 V C -0.468 175.636 176.094 0.016 0.000 1.059 244 V CA -0.873 61.434 62.300 0.012 0.000 0.886 244 V CB 1.599 33.430 31.823 0.013 0.000 1.007 244 V HN 0.462 nan 8.190 nan 0.000 0.426 245 R N 3.597 124.107 120.500 0.017 0.000 2.317 245 R HA -0.126 4.214 4.340 -0.000 0.000 0.300 245 R C -2.122 174.197 176.300 0.031 0.000 0.973 245 R CA 0.266 56.380 56.100 0.023 0.000 1.039 245 R CB -0.096 30.218 30.300 0.024 0.000 0.795 245 R HN 0.548 nan 8.270 nan 0.000 0.431 246 P HA 0.199 nan 4.420 nan 0.000 0.284 246 P C -1.275 176.064 177.300 0.066 0.000 1.287 246 P CA -0.475 62.653 63.100 0.047 0.000 0.824 246 P CB 0.829 32.550 31.700 0.035 0.000 1.180 247 E N 0.139 120.400 120.200 0.102 0.000 2.092 247 E HA 0.398 4.748 4.350 -0.000 0.000 0.271 247 E C -0.933 175.777 176.600 0.184 0.000 0.919 247 E CA -0.695 55.793 56.400 0.148 0.000 0.760 247 E CB 0.920 30.791 29.700 0.285 0.000 1.106 247 E HN 0.189 nan 8.360 nan 0.000 0.408 248 L N 4.118 125.382 121.223 0.069 0.000 2.317 248 L HA 0.433 4.773 4.340 -0.000 0.000 0.281 248 L C -1.442 175.405 176.870 -0.039 0.000 1.024 248 L CA -0.458 54.406 54.840 0.039 0.000 0.810 248 L CB 0.478 42.506 42.059 -0.051 0.000 1.240 248 L HN 0.422 nan 8.230 nan 0.000 0.427 249 Y N 1.458 121.739 120.300 -0.033 0.000 2.536 249 Y HA 0.474 5.024 4.550 -0.000 0.000 0.347 249 Y C -0.455 175.441 175.900 -0.006 0.000 1.000 249 Y CA -1.127 57.010 58.100 0.060 0.000 1.051 249 Y CB 1.737 40.320 38.460 0.206 0.000 1.259 249 Y HN 0.484 nan 8.280 nan 0.000 0.468 250 D N 0.690 121.170 120.400 0.132 0.000 2.344 250 D HA 0.270 4.910 4.640 -0.000 0.000 0.239 250 D C -1.318 174.881 176.300 -0.169 0.000 1.064 250 D CA -0.316 53.691 54.000 0.012 0.000 0.829 250 D CB 0.576 41.410 40.800 0.057 0.000 1.129 250 D HN 0.496 nan 8.370 nan 0.000 0.506 251 Y N 1.315 121.546 120.300 -0.116 0.000 2.712 251 Y HA 0.087 4.637 4.550 -0.000 0.000 0.250 251 Y C 1.794 177.522 175.900 -0.286 0.000 1.101 251 Y CA -0.264 57.643 58.100 -0.323 0.000 1.118 251 Y CB 0.443 38.796 38.460 -0.178 0.000 1.203 251 Y HN 0.379 nan 8.280 nan 0.000 0.587 252 S N -1.248 114.436 115.700 -0.028 0.000 2.507 252 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 252 S C 0.973 175.688 174.600 0.192 0.000 0.988 252 S CA 0.573 58.838 58.200 0.108 0.000 0.944 252 S CB -0.711 62.539 63.200 0.084 0.000 0.762 252 S HN 0.476 nan 8.310 nan 0.000 0.526 253 F N 0.648 120.573 119.950 -0.041 0.000 2.825 253 F HA -0.232 4.295 4.527 -0.000 0.000 0.358 253 F C 1.520 177.288 175.800 -0.053 0.000 0.639 253 F CA 0.885 58.841 58.000 -0.073 0.000 1.153 253 F CB -1.540 37.398 39.000 -0.104 0.000 1.610 253 F HN 0.585 nan 8.300 nan 0.000 0.305 254 G N -0.539 108.306 108.800 0.076 0.000 3.714 254 G HA2 0.121 4.081 3.960 -0.000 0.000 0.146 254 G HA3 0.121 4.081 3.960 -0.000 0.000 0.146 254 G C -0.189 174.740 174.900 0.049 0.000 2.286 254 G CA -0.049 45.080 45.100 0.048 0.000 1.218 254 G HN 0.734 nan 8.290 nan 0.000 0.362 255 E N -0.565 119.669 120.200 0.057 0.000 2.366 255 E HA 0.551 4.901 4.350 -0.000 0.000 0.278 255 E C -0.951 175.697 176.600 0.080 0.000 0.923 255 E CA -1.206 55.234 56.400 0.065 0.000 0.761 255 E CB 1.981 31.701 29.700 0.033 0.000 1.231 255 E HN 0.569 nan 8.360 nan 0.000 0.443 256 Y N 2.144 122.442 120.300 -0.004 0.000 2.865 256 Y HA 0.223 4.773 4.550 -0.000 0.000 0.338 256 Y C 1.223 177.107 175.900 -0.027 0.000 1.269 256 Y CA 1.943 60.030 58.100 -0.023 0.000 1.585 256 Y CB 0.178 38.634 38.460 -0.006 0.000 1.224 256 Y HN 0.912 nan 8.280 nan 0.000 0.554 257 G N 4.330 112.856 108.800 -0.457 0.000 2.234 257 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.235 257 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.235 257 G C 0.337 175.049 174.900 -0.313 0.000 0.997 257 G CA 0.059 44.870 45.100 -0.482 0.000 0.623 257 G HN 0.752 nan 8.290 nan 0.000 0.514 258 K N 1.196 121.480 120.400 -0.192 0.000 2.383 258 K HA 0.501 4.821 4.320 -0.000 0.000 0.286 258 K C 0.178 176.665 176.600 -0.190 0.000 1.051 258 K CA -0.415 55.775 56.287 -0.161 0.000 0.974 258 K CB -0.001 32.457 32.500 -0.070 0.000 0.968 258 K HN 0.298 nan 8.250 nan 0.000 0.475 259 I N 5.006 125.434 120.570 -0.237 0.000 2.304 259 I HA 0.089 4.259 4.170 -0.000 0.000 0.291 259 I C 0.355 176.317 176.117 -0.258 0.000 1.018 259 I CA -0.551 60.594 61.300 -0.258 0.000 1.260 259 I CB 1.335 39.189 38.000 -0.243 0.000 1.390 259 I HN 0.640 nan 8.210 nan 0.000 0.475 260 T N 1.222 115.542 114.554 -0.390 0.000 2.888 260 T HA 0.357 4.707 4.350 -0.000 0.000 0.284 260 T C 1.303 175.799 174.700 -0.339 0.000 1.017 260 T CA -0.515 61.364 62.100 -0.368 0.000 1.022 260 T CB 1.921 70.496 68.868 -0.487 0.000 1.013 260 T HN 0.683 nan 8.240 nan 0.000 0.465 261 G N 1.312 109.995 108.800 -0.194 0.000 2.562 261 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.223 261 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.223 261 G C 1.058 175.888 174.900 -0.117 0.000 1.102 261 G CA 1.079 46.104 45.100 -0.124 0.000 0.742 261 G HN 0.805 nan 8.290 nan 0.000 0.587 262 E N 0.266 120.362 120.200 -0.174 0.000 2.038 262 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 262 E C 2.767 179.328 176.600 -0.065 0.000 1.000 262 E CA 1.038 57.409 56.400 -0.049 0.000 0.803 262 E CB -0.805 28.821 29.700 -0.123 0.000 0.750 262 E HN 0.296 nan 8.360 nan 0.000 0.448 263 V N 1.398 121.112 119.914 -0.333 0.000 2.233 263 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 263 V C 2.298 178.346 176.094 -0.077 0.000 1.050 263 V CA 2.094 64.270 62.300 -0.207 0.000 1.010 263 V CB -1.177 30.448 31.823 -0.330 0.000 0.637 263 V HN 0.390 nan 8.190 nan 0.000 0.444 264 A N -0.812 121.948 122.820 -0.100 0.000 1.903 264 A HA -0.371 3.949 4.320 -0.000 0.000 0.219 264 A C 2.159 179.728 177.584 -0.024 0.000 1.191 264 A CA 2.583 54.587 52.037 -0.056 0.000 0.638 264 A CB -0.689 18.276 19.000 -0.059 0.000 0.823 264 A HN 0.551 nan 8.150 nan 0.000 0.451 265 Q N -1.157 118.639 119.800 -0.007 0.000 2.170 265 Q HA -0.075 4.265 4.340 -0.000 0.000 0.203 265 Q C 1.813 177.833 176.000 0.033 0.000 0.976 265 Q CA 1.372 57.184 55.803 0.016 0.000 0.858 265 Q CB -0.381 28.379 28.738 0.036 0.000 0.907 265 Q HN 0.639 nan 8.270 nan 0.000 0.433 266 I N -0.283 120.329 120.570 0.071 0.000 2.252 266 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 266 I C 1.716 177.849 176.117 0.025 0.000 1.102 266 I CA 1.069 62.427 61.300 0.097 0.000 1.385 266 I CB -0.183 37.938 38.000 0.202 0.000 1.064 266 I HN 0.254 nan 8.210 nan 0.000 0.414 267 I N -0.102 120.467 120.570 -0.002 0.000 2.127 267 I HA -0.352 3.818 4.170 -0.000 0.000 0.241 267 I C 2.694 178.780 176.117 -0.052 0.000 1.075 267 I CA 1.561 62.836 61.300 -0.042 0.000 1.334 267 I CB -0.526 37.450 38.000 -0.040 0.000 1.040 267 I HN 0.230 nan 8.210 nan 0.000 0.405 268 R N 1.467 121.946 120.500 -0.035 0.000 2.094 268 R HA -0.234 4.106 4.340 -0.000 0.000 0.239 268 R C 2.311 178.587 176.300 -0.039 0.000 1.137 268 R CA 1.927 58.006 56.100 -0.036 0.000 0.943 268 R CB -0.097 30.189 30.300 -0.024 0.000 0.850 268 R HN 0.280 nan 8.270 nan 0.000 0.433 269 K N -0.459 119.923 120.400 -0.029 0.000 2.063 269 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 269 K C 1.919 178.482 176.600 -0.063 0.000 1.048 269 K CA 1.640 57.907 56.287 -0.033 0.000 0.928 269 K CB -0.066 32.427 32.500 -0.012 0.000 0.713 269 K HN 0.068 nan 8.250 nan 0.000 0.442 270 V N 0.311 120.166 119.914 -0.098 0.000 2.970 270 V HA -0.088 4.032 4.120 -0.000 0.000 0.260 270 V C 1.811 177.811 176.094 -0.158 0.000 1.100 270 V CA 1.852 64.037 62.300 -0.192 0.000 1.122 270 V CB 0.040 31.649 31.823 -0.357 0.000 0.721 270 V HN 0.505 nan 8.190 nan 0.000 0.483 271 G N -0.647 108.090 108.800 -0.105 0.000 3.324 271 G HA2 0.123 4.083 3.960 -0.000 0.000 0.251 271 G HA3 0.123 4.083 3.960 -0.000 0.000 0.251 271 G C 1.101 175.968 174.900 -0.056 0.000 1.072 271 G CA 0.864 45.917 45.100 -0.078 0.000 0.787 271 G HN 0.551 nan 8.290 nan 0.000 0.537 272 T N -4.351 110.171 114.554 -0.054 0.000 2.993 272 T HA 0.280 4.630 4.350 -0.000 0.000 0.260 272 T C 1.508 176.185 174.700 -0.039 0.000 0.939 272 T CA -0.289 61.788 62.100 -0.039 0.000 0.886 272 T CB 0.335 69.184 68.868 -0.032 0.000 1.209 272 T HN 0.117 nan 8.240 nan 0.000 0.518 273 R N 0.084 120.553 120.500 -0.051 0.000 2.535 273 R HA 0.313 4.653 4.340 -0.000 0.000 0.323 273 R C 0.443 176.703 176.300 -0.066 0.000 0.979 273 R CA 0.150 56.220 56.100 -0.050 0.000 1.120 273 R CB 0.529 30.801 30.300 -0.047 0.000 1.306 273 R HN 0.118 nan 8.270 nan 0.000 0.540 274 E N -1.900 118.255 120.200 -0.075 0.000 2.629 274 E HA 0.118 4.468 4.350 -0.000 0.000 0.203 274 E C 0.661 177.223 176.600 -0.063 0.000 0.939 274 E CA 0.754 57.102 56.400 -0.086 0.000 1.439 274 E CB 1.356 30.970 29.700 -0.144 0.000 1.490 274 E HN 0.302 nan 8.360 nan 0.000 0.804 275 G N 2.018 110.787 108.800 -0.052 0.000 2.212 275 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.266 275 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.266 275 G C 0.481 175.369 174.900 -0.020 0.000 0.978 275 G CA 0.742 45.825 45.100 -0.028 0.000 0.632 275 G HN 0.249 nan 8.290 nan 0.000 0.537 276 I N 1.281 121.825 120.570 -0.042 0.000 2.499 276 I HA 0.489 4.659 4.170 -0.000 0.000 0.296 276 I C 0.646 176.747 176.117 -0.027 0.000 0.992 276 I CA -0.924 60.370 61.300 -0.009 0.000 1.297 276 I CB 1.355 39.340 38.000 -0.025 0.000 1.410 276 I HN -0.035 nan 8.210 nan 0.000 0.507 277 I N 6.054 126.654 120.570 0.051 0.000 2.354 277 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 277 I C -0.261 175.899 176.117 0.071 0.000 0.989 277 I CA -0.416 60.900 61.300 0.026 0.000 1.188 277 I CB 1.177 39.193 38.000 0.027 0.000 1.342 277 I HN 0.323 nan 8.210 nan 0.000 0.457 278 L N 4.861 126.059 121.223 -0.041 0.000 2.298 278 L HA 0.548 4.888 4.340 -0.000 0.000 0.268 278 L C -0.409 176.479 176.870 0.030 0.000 1.010 278 L CA -0.942 53.863 54.840 -0.059 0.000 0.812 278 L CB 1.632 43.597 42.059 -0.156 0.000 1.331 278 L HN 0.611 nan 8.230 nan 0.000 0.450 279 D N -0.136 120.319 120.400 0.091 0.000 2.269 279 D HA 0.244 4.884 4.640 -0.000 0.000 0.244 279 D C -2.388 173.971 176.300 0.097 0.000 0.992 279 D CA -1.776 52.294 54.000 0.116 0.000 0.894 279 D CB 2.478 43.397 40.800 0.198 0.000 1.248 279 D HN 0.204 nan 8.370 nan 0.000 0.468 280 P HA -0.105 nan 4.420 nan 0.000 0.229 280 P C 1.307 178.606 177.300 -0.002 0.000 1.160 280 P CA 0.329 63.449 63.100 0.032 0.000 0.777 280 P CB 0.483 32.212 31.700 0.048 0.000 0.814 281 V N -2.855 117.068 119.914 0.014 0.000 2.949 281 V HA 0.018 4.138 4.120 -0.000 0.000 0.245 281 V C 1.552 177.497 176.094 -0.248 0.000 1.086 281 V CA 0.947 63.151 62.300 -0.160 0.000 1.097 281 V CB -0.470 31.184 31.823 -0.281 0.000 0.762 281 V HN -0.117 nan 8.190 nan 0.000 0.470 282 Y N 0.911 121.291 120.300 0.133 0.000 3.031 282 Y HA 0.138 4.688 4.550 -0.000 0.000 0.193 282 Y C 2.801 178.802 175.900 0.169 0.000 0.940 282 Y CA 1.192 59.385 58.100 0.154 0.000 1.653 282 Y CB -0.753 37.792 38.460 0.141 0.000 1.333 282 Y HN 0.159 nan 8.280 nan 0.000 0.451 283 T N -1.479 113.302 114.554 0.378 0.000 2.822 283 T HA -0.160 4.190 4.350 -0.000 0.000 0.270 283 T C 2.014 176.870 174.700 0.261 0.000 1.064 283 T CA 1.313 63.622 62.100 0.348 0.000 1.131 283 T CB -1.105 67.897 68.868 0.224 0.000 0.858 283 T HN 0.501 nan 8.240 nan 0.000 0.483 284 G N 1.777 110.681 108.800 0.172 0.000 2.404 284 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.214 284 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.214 284 G C 1.639 176.655 174.900 0.193 0.000 1.189 284 G CA 0.455 45.633 45.100 0.131 0.000 0.789 284 G HN 0.518 nan 8.290 nan 0.000 0.533 285 K N 0.627 121.141 120.400 0.190 0.000 2.209 285 K HA 0.069 4.389 4.320 -0.000 0.000 0.204 285 K C 2.738 179.466 176.600 0.213 0.000 1.048 285 K CA 0.903 57.343 56.287 0.254 0.000 0.940 285 K CB -0.109 32.549 32.500 0.263 0.000 0.729 285 K HN 0.287 nan 8.250 nan 0.000 0.451 286 A N 0.230 123.189 122.820 0.231 0.000 2.016 286 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 286 A C 1.824 179.513 177.584 0.176 0.000 1.162 286 A CA 0.685 52.865 52.037 0.239 0.000 0.662 286 A CB -0.328 18.908 19.000 0.395 0.000 0.812 286 A HN 0.270 nan 8.150 nan 0.000 0.450 287 F N -1.333 118.572 119.950 -0.075 0.000 2.219 287 F HA -0.002 4.525 4.527 -0.000 0.000 0.294 287 F C 2.029 177.696 175.800 -0.222 0.000 1.086 287 F CA 1.089 58.849 58.000 -0.399 0.000 1.330 287 F CB -0.472 38.165 39.000 -0.605 0.000 1.047 287 F HN 0.397 nan 8.300 nan 0.000 0.495 288 Y N 0.285 120.491 120.300 -0.156 0.000 2.128 288 Y HA -0.126 4.424 4.550 -0.000 0.000 0.284 288 Y C 2.475 178.105 175.900 -0.451 0.000 1.154 288 Y CA 1.809 59.806 58.100 -0.172 0.000 1.149 288 Y CB -0.876 37.631 38.460 0.078 0.000 0.976 288 Y HN 0.045 nan 8.280 nan 0.000 0.505 289 G N 0.594 109.156 108.800 -0.397 0.000 2.450 289 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 289 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 289 G C 1.489 175.871 174.900 -0.864 0.000 1.130 289 G CA 1.084 45.286 45.100 -1.496 0.000 0.760 289 G HN 0.487 nan 8.290 nan 0.000 0.557 290 L N 1.001 121.871 121.223 -0.587 0.000 2.005 290 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 290 L C 2.839 179.399 176.870 -0.516 0.000 1.072 290 L CA 1.606 56.140 54.840 -0.511 0.000 0.744 290 L CB -0.898 40.826 42.059 -0.560 0.000 0.895 290 L HN 0.076 nan 8.230 nan 0.000 0.433 291 V N 0.709 120.241 119.914 -0.637 0.000 2.215 291 V HA -0.395 3.725 4.120 -0.000 0.000 0.246 291 V C 2.483 178.359 176.094 -0.365 0.000 1.047 291 V CA 2.310 64.300 62.300 -0.517 0.000 0.999 291 V CB -1.179 30.323 31.823 -0.536 0.000 0.635 291 V HN 0.672 nan 8.190 nan 0.000 0.450 292 D N -0.216 119.957 120.400 -0.377 0.000 2.204 292 D HA -0.246 4.394 4.640 -0.000 0.000 0.189 292 D C 2.102 178.331 176.300 -0.118 0.000 1.006 292 D CA 2.126 56.007 54.000 -0.199 0.000 0.855 292 D CB -0.063 40.707 40.800 -0.050 0.000 0.946 292 D HN 0.205 nan 8.370 nan 0.000 0.448 293 L N 1.114 122.249 121.223 -0.146 0.000 2.021 293 L HA -0.199 4.141 4.340 -0.000 0.000 0.215 293 L C 2.704 179.497 176.870 -0.127 0.000 1.074 293 L CA 2.011 56.769 54.840 -0.137 0.000 0.760 293 L CB -1.449 40.426 42.059 -0.308 0.000 0.889 293 L HN 0.124 nan 8.230 nan 0.000 0.433 294 A N -1.090 121.627 122.820 -0.172 0.000 1.873 294 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 294 A C 2.451 179.978 177.584 -0.095 0.000 1.186 294 A CA 1.540 53.497 52.037 -0.133 0.000 0.616 294 A CB -0.442 18.454 19.000 -0.173 0.000 0.823 294 A HN 0.345 nan 8.150 nan 0.000 0.442 295 R N -0.052 120.381 120.500 -0.112 0.000 2.094 295 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 295 R C 2.036 178.309 176.300 -0.045 0.000 1.137 295 R CA 1.995 58.048 56.100 -0.079 0.000 0.943 295 R CB -0.339 29.907 30.300 -0.091 0.000 0.850 295 R HN 0.491 nan 8.270 nan 0.000 0.433 296 K N -0.501 119.879 120.400 -0.034 0.000 2.442 296 K HA -0.030 4.290 4.320 -0.000 0.000 0.198 296 K C 0.671 177.269 176.600 -0.003 0.000 1.044 296 K CA 0.731 57.014 56.287 -0.007 0.000 0.948 296 K CB 0.066 32.575 32.500 0.015 0.000 0.762 296 K HN 0.482 nan 8.250 nan 0.000 0.472 297 G N 2.244 111.034 108.800 -0.017 0.000 2.368 297 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.290 297 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.290 297 G C -0.175 174.729 174.900 0.006 0.000 1.098 297 G CA 0.061 45.156 45.100 -0.007 0.000 1.073 297 G HN 0.483 nan 8.290 nan 0.000 0.511 298 E N -0.940 119.256 120.200 -0.007 0.000 2.603 298 E HA 0.351 4.701 4.350 -0.000 0.000 0.211 298 E C 1.519 178.118 176.600 -0.002 0.000 0.995 298 E CA -0.176 56.234 56.400 0.016 0.000 0.990 298 E CB 0.474 30.200 29.700 0.043 0.000 1.036 298 E HN 0.539 nan 8.360 nan 0.000 0.475 299 L N -0.375 120.838 121.223 -0.017 0.000 3.184 299 L HA 0.372 4.712 4.340 -0.000 0.000 0.283 299 L C 0.852 177.741 176.870 0.032 0.000 1.218 299 L CA -0.243 54.592 54.840 -0.009 0.000 1.028 299 L CB 0.832 42.858 42.059 -0.055 0.000 1.400 299 L HN 0.202 nan 8.230 nan 0.000 0.591 300 G N 1.973 110.795 108.800 0.037 0.000 2.584 300 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.229 300 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.229 300 G C 0.431 175.366 174.900 0.059 0.000 1.320 300 G CA 0.276 45.408 45.100 0.054 0.000 0.891 300 G HN 0.473 nan 8.290 nan 0.000 0.573 301 E N -0.710 119.537 120.200 0.079 0.000 2.447 301 E HA 0.241 4.591 4.350 -0.000 0.000 0.204 301 E C 0.638 177.326 176.600 0.146 0.000 0.977 301 E CA 0.310 56.764 56.400 0.089 0.000 0.950 301 E CB 0.560 30.304 29.700 0.073 0.000 0.975 301 E HN 0.396 nan 8.360 nan 0.000 0.496 302 K N 1.457 121.972 120.400 0.192 0.000 2.527 302 K HA 0.374 4.694 4.320 -0.000 0.000 0.240 302 K C -1.322 175.539 176.600 0.435 0.000 0.989 302 K CA -0.463 56.025 56.287 0.334 0.000 0.985 302 K CB 1.371 34.032 32.500 0.269 0.000 1.221 302 K HN -0.053 nan 8.250 nan 0.000 0.458 303 I N 2.334 123.147 120.570 0.406 0.000 2.498 303 I HA 0.332 4.502 4.170 -0.000 0.000 0.301 303 I C -0.444 175.817 176.117 0.240 0.000 0.984 303 I CA -0.694 60.769 61.300 0.271 0.000 1.204 303 I CB 1.340 39.413 38.000 0.122 0.000 1.362 303 I HN 0.371 nan 8.210 nan 0.000 0.471 304 L N 6.167 127.323 121.223 -0.111 0.000 2.388 304 L HA 0.446 4.786 4.340 -0.000 0.000 0.267 304 L C -1.312 175.514 176.870 -0.073 0.000 0.995 304 L CA -0.581 54.031 54.840 -0.381 0.000 0.864 304 L CB 0.881 42.112 42.059 -1.381 0.000 1.216 304 L HN 0.484 nan 8.230 nan 0.000 0.430 305 F N 5.842 125.779 119.950 -0.022 0.000 2.389 305 F HA 0.469 4.996 4.527 -0.000 0.000 0.337 305 F C -0.160 175.676 175.800 0.060 0.000 1.112 305 F CA -0.317 57.714 58.000 0.052 0.000 1.192 305 F CB 0.887 40.006 39.000 0.198 0.000 1.185 305 F HN 0.297 nan 8.300 nan 0.000 0.552 306 I N 6.224 126.288 120.570 -0.844 0.000 2.371 306 I HA 0.105 4.275 4.170 -0.000 0.000 0.282 306 I C -0.622 175.104 176.117 -0.653 0.000 1.031 306 I CA -0.755 60.237 61.300 -0.514 0.000 1.180 306 I CB 0.451 38.299 38.000 -0.254 0.000 1.336 306 I HN 0.497 nan 8.210 nan 0.000 0.467 307 H N 5.967 124.847 119.070 -0.316 0.000 3.215 307 H HA 0.051 4.607 4.556 -0.000 0.000 0.253 307 H C 1.050 176.358 175.328 -0.034 0.000 1.102 307 H CA -0.068 55.953 56.048 -0.044 0.000 1.482 307 H CB 0.669 30.517 29.762 0.143 0.000 1.542 307 H HN 0.680 nan 8.280 nan 0.000 0.498 308 T N 1.294 115.972 114.554 0.206 0.000 3.148 308 T HA 0.315 4.665 4.350 -0.000 0.000 0.253 308 T C 1.259 176.037 174.700 0.129 0.000 1.134 308 T CA 0.271 62.432 62.100 0.103 0.000 1.051 308 T CB 0.171 69.027 68.868 -0.020 0.000 0.959 308 T HN 0.762 nan 8.240 nan 0.000 0.525 309 G N 0.967 109.942 108.800 0.291 0.000 2.846 309 G HA2 0.258 4.218 3.960 -0.000 0.000 0.225 309 G HA3 0.258 4.218 3.960 -0.000 0.000 0.225 309 G C 0.770 175.852 174.900 0.304 0.000 1.285 309 G CA 0.363 45.542 45.100 0.132 0.000 1.055 309 G HN 1.497 nan 8.290 nan 0.000 0.579 310 G N -0.792 108.118 108.800 0.185 0.000 2.176 310 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.253 310 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.253 310 G C 1.619 176.647 174.900 0.214 0.000 0.979 310 G CA 1.362 46.587 45.100 0.208 0.000 0.641 310 G HN 2.100 nan 8.290 nan 0.000 0.530 311 I N 2.110 122.810 120.570 0.217 0.000 2.188 311 I HA -0.292 3.878 4.170 -0.000 0.000 0.246 311 I C 2.495 178.806 176.117 0.325 0.000 1.033 311 I CA 3.050 64.493 61.300 0.238 0.000 1.307 311 I CB -0.515 37.641 38.000 0.259 0.000 1.005 311 I HN 0.280 nan 8.210 nan 0.000 0.421 312 S N 0.215 116.092 115.700 0.294 0.000 2.500 312 S HA -0.056 4.414 4.470 -0.000 0.000 0.239 312 S C 1.845 176.599 174.600 0.256 0.000 0.989 312 S CA 0.895 59.274 58.200 0.298 0.000 0.951 312 S CB -0.781 62.497 63.200 0.129 0.000 0.759 312 S HN 0.769 nan 8.310 nan 0.000 0.523 313 G N 0.822 109.722 108.800 0.166 0.000 2.603 313 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.214 313 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.214 313 G C 1.284 176.211 174.900 0.045 0.000 1.140 313 G CA 0.589 45.708 45.100 0.032 0.000 0.800 313 G HN 0.463 nan 8.290 nan 0.000 0.533 314 T N 1.062 115.644 114.554 0.048 0.000 2.857 314 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 314 T C 1.964 176.614 174.700 -0.083 0.000 1.048 314 T CA 0.668 62.730 62.100 -0.063 0.000 1.139 314 T CB -0.280 68.464 68.868 -0.207 0.000 0.874 314 T HN 0.255 nan 8.240 nan 0.000 0.455 315 F N 0.744 120.711 119.950 0.027 0.000 2.113 315 F HA -0.056 4.471 4.527 -0.000 0.000 0.297 315 F C 2.639 178.443 175.800 0.007 0.000 1.103 315 F CA 1.047 59.053 58.000 0.010 0.000 1.248 315 F CB -0.588 38.404 39.000 -0.014 0.000 0.999 315 F HN 0.198 nan 8.300 nan 0.000 0.475 316 H N -0.316 118.778 119.070 0.040 0.000 2.319 316 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 316 H C 0.830 176.028 175.328 -0.217 0.000 1.092 316 H CA 1.837 57.758 56.048 -0.213 0.000 1.302 316 H CB -0.608 28.841 29.762 -0.523 0.000 1.373 316 H HN 0.340 nan 8.280 nan 0.000 0.497 317 Y N -0.232 120.223 120.300 0.258 0.000 2.756 317 Y HA 0.197 4.747 4.550 -0.000 0.000 0.300 317 Y C 2.084 178.023 175.900 0.065 0.000 1.113 317 Y CA -0.363 57.814 58.100 0.128 0.000 1.291 317 Y CB 0.493 38.972 38.460 0.031 0.000 1.175 317 Y HN 0.195 nan 8.280 nan 0.000 0.534 318 G N 0.833 109.736 108.800 0.172 0.000 2.514 318 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 318 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 318 G C 1.322 176.268 174.900 0.077 0.000 1.198 318 G CA 1.521 46.675 45.100 0.089 0.000 0.780 318 G HN 0.308 nan 8.290 nan 0.000 0.565 319 D N 0.828 121.282 120.400 0.090 0.000 2.106 319 D HA -0.138 4.502 4.640 -0.000 0.000 0.191 319 D C 2.257 178.588 176.300 0.051 0.000 0.997 319 D CA 1.497 55.535 54.000 0.063 0.000 0.834 319 D CB -0.272 40.569 40.800 0.069 0.000 0.956 319 D HN 0.194 nan 8.370 nan 0.000 0.448 320 K N 1.208 121.651 120.400 0.072 0.000 1.990 320 K HA -0.165 4.155 4.320 -0.000 0.000 0.225 320 K C 2.354 178.957 176.600 0.005 0.000 1.053 320 K CA 1.149 57.452 56.287 0.028 0.000 0.982 320 K CB -0.982 31.529 32.500 0.017 0.000 0.734 320 K HN 0.111 nan 8.250 nan 0.000 0.448 321 L N 0.355 121.586 121.223 0.013 0.000 2.010 321 L HA -0.316 4.024 4.340 -0.000 0.000 0.219 321 L C 2.485 179.348 176.870 -0.012 0.000 1.077 321 L CA 1.786 56.619 54.840 -0.011 0.000 0.773 321 L CB -0.694 41.364 42.059 -0.003 0.000 0.892 321 L HN 0.276 nan 8.230 nan 0.000 0.436 322 L N -0.264 120.959 121.223 0.001 0.000 1.956 322 L HA -0.289 4.051 4.340 -0.000 0.000 0.216 322 L C 2.899 179.766 176.870 -0.006 0.000 1.073 322 L CA 2.031 56.870 54.840 -0.001 0.000 0.762 322 L CB -0.962 41.101 42.059 0.007 0.000 0.889 322 L HN 0.485 nan 8.230 nan 0.000 0.433 323 S N -0.198 115.501 115.700 -0.002 0.000 2.441 323 S HA -0.212 4.258 4.470 -0.000 0.000 0.242 323 S C 1.688 176.278 174.600 -0.017 0.000 1.018 323 S CA 1.525 59.720 58.200 -0.007 0.000 0.988 323 S CB -0.505 62.692 63.200 -0.006 0.000 0.778 323 S HN 0.299 nan 8.310 nan 0.000 0.498 324 L N -0.030 121.178 121.223 -0.025 0.000 2.408 324 L HA 0.383 4.722 4.340 -0.000 0.000 0.215 324 L C 1.144 177.997 176.870 -0.028 0.000 1.081 324 L CA 0.253 55.072 54.840 -0.035 0.000 0.840 324 L CB -0.422 41.602 42.059 -0.058 0.000 1.002 324 L HN 0.262 nan 8.230 nan 0.000 0.468 325 L N 0.000 121.210 121.223 -0.022 0.000 2.949 325 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 325 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 325 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 325 L HN 0.000 nan 8.230 nan 0.000 0.502