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 1j5s_1_C DATA FIRST_RESID 1 DATA SEQUENCE MFLGEDYLLT NRAAVRLFNE VKDLPIVDPH NHLDAKDIVE NKPWNDIWEV DATA SEQUENCE EGATDHYVWE LMRRCGVSEE YITGSRSNKE KWLALAKVFP RFVGNPTYEW DATA SEQUENCE IHLDLWRRFN IKKVISEETA EEIWEETKKK LPEMTPQKLL RDMKVEILCT DATA SEQUENCE TDDPVSTLEH HRKAKEAVEG VTILPTWRPD RAMNVDKEGW REYVEKMGER DATA SEQUENCE YGEDTSTLDG FLNALWKSHE HFKEHGCVAS DHALLEPSVY YVDENRARAV DATA SEQUENCE HEKAFSGEKL TQDEINDYKA FMMVQFGKMN QETNWVTQLH IGALRDYRDS DATA SEQUENCE LFKTLGPDSG GDISTNFLRI AEGLRYFLNE FDGKLKIVLY VLDPTHLPTI DATA SEQUENCE STIARAFPNV YVGAPWWFND SPFGMEMHLK YLASVDLLYN LAGMVTDSRK DATA SEQUENCE LLSFGSRTEM FRRVLSNVVG EMVEKGQIPI KEARELVKHV SYDGPKALFF 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 0.000 176.411 176.300 0.185 0.000 1.140 1 M CA 0.000 55.401 55.300 0.167 0.000 0.988 1 M CB 0.000 32.684 32.600 0.141 0.000 1.302 2 F N 7.016 127.013 119.950 0.078 0.000 2.438 2 F HA 0.568 5.095 4.527 -0.001 0.000 0.356 2 F C 0.430 176.112 175.800 -0.196 0.000 1.099 2 F CA 0.090 58.077 58.000 -0.022 0.000 1.185 2 F CB 0.559 39.568 39.000 0.015 0.000 1.115 2 F HN 0.759 nan 8.300 nan 0.000 0.526 3 L N 4.472 125.047 121.223 -1.080 0.000 4.179 3 L HA -0.217 4.122 4.340 -0.001 0.000 0.418 3 L C 0.926 177.505 176.870 -0.486 0.000 1.168 3 L CA 1.206 55.303 54.840 -1.237 0.000 0.972 3 L CB -1.998 38.806 42.059 -2.092 0.000 2.005 3 L HN 0.903 nan 8.230 nan 0.000 0.935 4 G N -1.280 107.433 108.800 -0.145 0.000 2.508 4 G HA2 0.267 4.226 3.960 -0.001 0.000 0.278 4 G HA3 0.267 4.226 3.960 -0.001 0.000 0.278 4 G C 0.789 175.737 174.900 0.079 0.000 1.389 4 G CA 0.173 45.305 45.100 0.054 0.000 1.050 4 G HN 0.354 nan 8.290 nan 0.000 0.522 5 E N -0.629 119.638 120.200 0.111 0.000 2.130 5 E HA -0.133 4.216 4.350 -0.001 0.000 0.196 5 E C 0.730 177.384 176.600 0.090 0.000 0.998 5 E CA 1.220 57.693 56.400 0.122 0.000 0.806 5 E CB 0.138 29.909 29.700 0.118 0.000 0.738 5 E HN 0.331 nan 8.360 nan 0.000 0.459 6 D N -0.554 119.887 120.400 0.068 0.000 2.427 6 D HA -0.032 4.607 4.640 -0.001 0.000 0.224 6 D C -0.371 175.927 176.300 -0.003 0.000 1.157 6 D CA -0.195 53.817 54.000 0.020 0.000 0.828 6 D CB -0.304 40.513 40.800 0.029 0.000 0.974 6 D HN 0.155 nan 8.370 nan 0.000 0.498 7 Y N 2.073 122.303 120.300 -0.116 0.000 2.881 7 Y HA -0.134 4.415 4.550 -0.001 0.000 0.335 7 Y C 1.404 177.200 175.900 -0.173 0.000 1.263 7 Y CA 0.113 58.122 58.100 -0.151 0.000 1.572 7 Y CB 0.029 38.369 38.460 -0.200 0.000 1.237 7 Y HN 0.088 nan 8.280 nan 0.000 0.568 8 L N 3.022 123.924 121.223 -0.536 0.000 5.188 8 L HA -0.334 4.005 4.340 -0.001 0.000 0.431 8 L C -0.208 176.483 176.870 -0.298 0.000 1.017 8 L CA 0.435 54.962 54.840 -0.521 0.000 1.195 8 L CB -1.651 39.933 42.059 -0.792 0.000 1.860 8 L HN 0.551 nan 8.230 nan 0.000 0.691 9 L N 0.976 122.064 121.223 -0.225 0.000 2.276 9 L HA 0.255 4.594 4.340 -0.001 0.000 0.286 9 L C 1.420 178.243 176.870 -0.078 0.000 1.061 9 L CA 0.559 55.313 54.840 -0.144 0.000 0.807 9 L CB 1.341 43.329 42.059 -0.118 0.000 1.177 9 L HN 0.164 nan 8.230 nan 0.000 0.429 10 T N -1.570 112.949 114.554 -0.059 0.000 3.085 10 T HA 0.197 4.547 4.350 -0.001 0.000 0.264 10 T C 0.106 174.797 174.700 -0.014 0.000 1.019 10 T CA -0.411 61.671 62.100 -0.031 0.000 0.910 10 T CB -0.313 68.537 68.868 -0.030 0.000 1.059 10 T HN 0.701 nan 8.240 nan 0.000 0.542 11 N N 0.036 118.729 118.700 -0.010 0.000 2.598 11 N HA 0.307 5.046 4.740 -0.001 0.000 0.263 11 N C 0.675 176.192 175.510 0.011 0.000 1.254 11 N CA -1.143 51.908 53.050 0.002 0.000 0.863 11 N CB 1.256 39.744 38.487 0.002 0.000 1.586 11 N HN 0.027 nan 8.380 nan 0.000 0.491 12 R N 0.236 120.746 120.500 0.018 0.000 2.081 12 R HA -0.030 4.310 4.340 -0.001 0.000 0.235 12 R C 1.450 177.769 176.300 0.032 0.000 1.131 12 R CA 1.561 57.677 56.100 0.026 0.000 0.960 12 R CB -0.919 29.396 30.300 0.026 0.000 0.856 12 R HN 0.547 nan 8.270 nan 0.000 0.436 13 A N 1.801 124.637 122.820 0.027 0.000 1.917 13 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 13 A C 2.590 180.198 177.584 0.040 0.000 1.182 13 A CA 1.943 53.999 52.037 0.031 0.000 0.633 13 A CB -0.836 18.179 19.000 0.025 0.000 0.819 13 A HN 0.599 nan 8.150 nan 0.000 0.448 14 A N -0.621 122.217 122.820 0.031 0.000 1.940 14 A HA -0.019 4.301 4.320 -0.001 0.000 0.219 14 A C 2.215 179.846 177.584 0.078 0.000 1.176 14 A CA 1.872 53.929 52.037 0.035 0.000 0.631 14 A CB -0.891 18.106 19.000 -0.005 0.000 0.814 14 A HN 0.456 nan 8.150 nan 0.000 0.446 15 V N -0.179 119.781 119.914 0.076 0.000 2.358 15 V HA -0.263 3.856 4.120 -0.001 0.000 0.246 15 V C 2.574 178.748 176.094 0.134 0.000 1.047 15 V CA 2.214 64.588 62.300 0.122 0.000 1.035 15 V CB -0.871 31.007 31.823 0.092 0.000 0.658 15 V HN 0.531 nan 8.190 nan 0.000 0.452 16 R N -0.117 120.436 120.500 0.087 0.000 2.096 16 R HA -0.086 4.254 4.340 -0.001 0.000 0.235 16 R C 2.252 178.596 176.300 0.074 0.000 1.127 16 R CA 1.375 57.516 56.100 0.068 0.000 0.968 16 R CB -0.442 29.888 30.300 0.050 0.000 0.861 16 R HN 0.420 nan 8.270 nan 0.000 0.440 17 L N -0.811 120.468 121.223 0.093 0.000 2.056 17 L HA -0.128 4.212 4.340 -0.001 0.000 0.207 17 L C 2.215 179.160 176.870 0.126 0.000 1.078 17 L CA 0.879 55.774 54.840 0.093 0.000 0.749 17 L CB -0.369 41.743 42.059 0.089 0.000 0.901 17 L HN 0.138 nan 8.230 nan 0.000 0.433 18 F N 1.318 121.275 119.950 0.012 0.000 2.146 18 F HA -0.145 4.382 4.527 -0.001 0.000 0.298 18 F C 2.376 178.192 175.800 0.027 0.000 1.096 18 F CA 1.317 59.327 58.000 0.017 0.000 1.275 18 F CB -0.379 38.630 39.000 0.014 0.000 1.008 18 F HN 0.081 nan 8.300 nan 0.000 0.480 19 N N 0.659 119.322 118.700 -0.062 0.000 2.289 19 N HA -0.185 4.554 4.740 -0.001 0.000 0.184 19 N C 1.869 177.287 175.510 -0.153 0.000 1.016 19 N CA 1.150 54.106 53.050 -0.156 0.000 0.872 19 N CB -0.452 38.024 38.487 -0.018 0.000 0.973 19 N HN 0.519 nan 8.380 nan 0.000 0.433 20 E N 0.190 120.340 120.200 -0.083 0.000 2.208 20 E HA -0.046 4.303 4.350 -0.001 0.000 0.193 20 E C 0.833 177.380 176.600 -0.089 0.000 0.988 20 E CA 0.655 57.019 56.400 -0.060 0.000 0.828 20 E CB 0.432 30.127 29.700 -0.009 0.000 0.763 20 E HN 0.087 nan 8.360 nan 0.000 0.478 21 V N 0.849 120.684 119.914 -0.132 0.000 3.556 21 V HA -0.042 4.077 4.120 -0.001 0.000 0.287 21 V C 1.750 177.738 176.094 -0.176 0.000 1.422 21 V CA 0.304 62.544 62.300 -0.102 0.000 1.038 21 V CB 0.475 32.300 31.823 0.003 0.000 0.850 21 V HN 0.194 nan 8.190 nan 0.000 0.437 22 K N 0.467 120.626 120.400 -0.402 0.000 2.147 22 K HA -0.134 4.186 4.320 -0.001 0.000 0.205 22 K C 0.800 177.288 176.600 -0.188 0.000 1.049 22 K CA 1.791 57.800 56.287 -0.462 0.000 0.936 22 K CB -0.159 31.779 32.500 -0.937 0.000 0.722 22 K HN 0.340 nan 8.250 nan 0.000 0.446 23 D N 1.085 121.388 120.400 -0.161 0.000 2.339 23 D HA 0.121 4.760 4.640 -0.001 0.000 0.217 23 D C 0.422 176.664 176.300 -0.097 0.000 1.050 23 D CA 0.070 54.010 54.000 -0.100 0.000 0.856 23 D CB 0.091 40.835 40.800 -0.094 0.000 0.922 23 D HN 0.170 nan 8.370 nan 0.000 0.518 24 L N 2.055 123.213 121.223 -0.108 0.000 2.461 24 L HA 0.157 4.497 4.340 -0.001 0.000 0.272 24 L C -1.895 174.944 176.870 -0.052 0.000 1.197 24 L CA -1.466 53.275 54.840 -0.166 0.000 0.836 24 L CB -0.025 41.944 42.059 -0.151 0.000 1.105 24 L HN -0.243 nan 8.230 nan 0.000 0.477 25 P HA 0.146 nan 4.420 nan 0.000 0.272 25 P C -0.587 176.852 177.300 0.232 0.000 1.230 25 P CA -0.137 63.031 63.100 0.112 0.000 0.788 25 P CB 0.543 32.343 31.700 0.166 0.000 0.949 26 I N 0.851 121.522 120.570 0.168 0.000 2.342 26 I HA 0.176 4.345 4.170 -0.001 0.000 0.291 26 I C -0.105 176.081 176.117 0.115 0.000 1.010 26 I CA -0.606 60.786 61.300 0.153 0.000 1.308 26 I CB 0.965 39.060 38.000 0.158 0.000 1.400 26 I HN -0.060 nan 8.210 nan 0.000 0.488 27 V N 5.529 125.484 119.914 0.070 0.000 2.357 27 V HA 0.231 4.350 4.120 -0.001 0.000 0.284 27 V C -0.442 175.646 176.094 -0.009 0.000 1.018 27 V CA -0.332 61.975 62.300 0.011 0.000 0.841 27 V CB 1.590 33.396 31.823 -0.027 0.000 0.991 27 V HN 0.624 nan 8.190 nan 0.000 0.437 28 D N 6.679 127.074 120.400 -0.009 0.000 2.456 28 D HA 0.392 5.031 4.640 -0.001 0.000 0.287 28 D C -1.700 174.526 176.300 -0.123 0.000 1.186 28 D CA -2.081 51.868 54.000 -0.084 0.000 0.916 28 D CB 1.838 42.605 40.800 -0.056 0.000 1.029 28 D HN 0.175 nan 8.370 nan 0.000 0.498 29 P HA -0.135 nan 4.420 nan 0.000 0.219 29 P C -0.507 176.614 177.300 -0.299 0.000 1.145 29 P CA 1.308 64.100 63.100 -0.512 0.000 0.813 29 P CB -0.040 31.074 31.700 -0.977 0.000 0.771 30 H N -2.082 116.798 119.070 -0.317 0.000 3.155 30 H HA 0.418 4.974 4.556 -0.001 0.000 0.328 30 H C -1.007 174.147 175.328 -0.290 0.000 1.059 30 H CA -0.930 54.941 56.048 -0.296 0.000 1.378 30 H CB 0.645 30.229 29.762 -0.297 0.000 1.998 30 H HN -0.126 nan 8.280 nan 0.000 0.480 31 N N 1.679 119.985 118.700 -0.657 0.000 3.020 31 N HA 0.202 4.941 4.740 -0.001 0.000 0.248 31 N C -1.438 173.667 175.510 -0.676 0.000 1.480 31 N CA -0.949 51.834 53.050 -0.445 0.000 0.874 31 N CB 1.173 39.569 38.487 -0.151 0.000 1.433 31 N HN 0.603 nan 8.380 nan 0.000 0.530 32 H N -0.424 118.482 119.070 -0.272 0.000 2.502 32 H HA 0.322 4.878 4.556 -0.001 0.000 0.268 32 H C -0.612 174.632 175.328 -0.141 0.000 1.177 32 H CA -0.478 55.431 56.048 -0.232 0.000 0.961 32 H CB 0.291 29.912 29.762 -0.236 0.000 1.737 32 H HN 0.287 nan 8.280 nan 0.000 0.569 33 L N 1.388 122.589 121.223 -0.036 0.000 2.439 33 L HA 0.177 4.517 4.340 -0.001 0.000 0.261 33 L C 0.314 177.146 176.870 -0.062 0.000 1.153 33 L CA 0.016 54.842 54.840 -0.024 0.000 0.808 33 L CB 0.973 43.028 42.059 -0.007 0.000 1.126 33 L HN 0.162 nan 8.230 nan 0.000 0.460 34 D N 1.114 121.467 120.400 -0.079 0.000 2.217 34 D HA 0.417 5.057 4.640 -0.001 0.000 0.243 34 D C 0.339 176.533 176.300 -0.176 0.000 1.054 34 D CA 0.073 54.004 54.000 -0.115 0.000 0.838 34 D CB 2.151 42.881 40.800 -0.117 0.000 1.162 34 D HN 0.637 nan 8.370 nan 0.000 0.472 35 A N 4.537 127.217 122.820 -0.234 0.000 1.968 35 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 35 A C 1.794 179.256 177.584 -0.204 0.000 1.169 35 A CA 1.114 52.978 52.037 -0.289 0.000 0.638 35 A CB -0.260 18.433 19.000 -0.512 0.000 0.812 35 A HN 0.681 nan 8.150 nan 0.000 0.446 36 K N 0.105 120.316 120.400 -0.316 0.000 2.103 36 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 36 K C 1.057 177.562 176.600 -0.158 0.000 1.048 36 K CA 1.427 57.525 56.287 -0.316 0.000 0.930 36 K CB -0.345 31.703 32.500 -0.753 0.000 0.716 36 K HN 0.377 nan 8.250 nan 0.000 0.444 37 D N 0.998 121.288 120.400 -0.184 0.000 2.224 37 D HA -0.048 4.591 4.640 -0.001 0.000 0.205 37 D C 1.926 178.111 176.300 -0.191 0.000 0.965 37 D CA 0.910 54.803 54.000 -0.178 0.000 0.852 37 D CB 0.004 40.709 40.800 -0.158 0.000 0.947 37 D HN 0.258 nan 8.370 nan 0.000 0.494 38 I N 0.259 120.726 120.570 -0.171 0.000 2.584 38 I HA -0.144 4.025 4.170 -0.001 0.000 0.255 38 I C 2.312 178.345 176.117 -0.140 0.000 1.145 38 I CA 0.323 61.521 61.300 -0.169 0.000 1.462 38 I CB 0.112 38.007 38.000 -0.175 0.000 1.102 38 I HN -0.158 nan 8.210 nan 0.000 0.433 39 V N 0.732 120.583 119.914 -0.105 0.000 2.379 39 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 39 V C 2.235 178.284 176.094 -0.074 0.000 1.044 39 V CA 1.687 63.945 62.300 -0.069 0.000 1.036 39 V CB -0.605 31.212 31.823 -0.011 0.000 0.664 39 V HN 0.397 nan 8.190 nan 0.000 0.453 40 E N -0.130 120.023 120.200 -0.079 0.000 2.268 40 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 40 E C 0.924 177.445 176.600 -0.133 0.000 0.995 40 E CA 0.608 56.953 56.400 -0.092 0.000 0.836 40 E CB -0.182 29.463 29.700 -0.092 0.000 0.763 40 E HN 0.602 nan 8.360 nan 0.000 0.491 41 N N 1.319 119.918 118.700 -0.168 0.000 2.721 41 N HA -0.182 4.557 4.740 -0.001 0.000 0.249 41 N C -1.294 174.073 175.510 -0.237 0.000 1.072 41 N CA 0.746 53.676 53.050 -0.199 0.000 0.710 41 N CB -0.867 37.532 38.487 -0.147 0.000 0.993 41 N HN 0.096 nan 8.380 nan 0.000 0.547 42 K N 0.534 120.760 120.400 -0.290 0.000 2.297 42 K HA 0.277 4.596 4.320 -0.001 0.000 0.286 42 K C -2.057 174.262 176.600 -0.469 0.000 1.053 42 K CA -1.462 54.642 56.287 -0.305 0.000 0.940 42 K CB 0.612 32.953 32.500 -0.265 0.000 1.019 42 K HN 0.132 nan 8.250 nan 0.000 0.475 43 P HA -0.055 nan 4.420 nan 0.000 0.271 43 P C -0.475 176.620 177.300 -0.342 0.000 1.233 43 P CA -0.005 62.921 63.100 -0.290 0.000 0.795 43 P CB 0.455 32.085 31.700 -0.117 0.000 0.936 44 W N 0.629 121.897 121.300 -0.055 0.000 2.415 44 W HA 0.162 4.821 4.660 -0.001 0.000 0.355 44 W C 1.143 177.627 176.519 -0.057 0.000 1.161 44 W CA -0.252 57.065 57.345 -0.047 0.000 1.315 44 W CB 0.680 30.114 29.460 -0.043 0.000 1.261 44 W HN 0.367 nan 8.180 nan 0.000 0.636 45 N N 0.411 119.229 118.700 0.196 0.000 2.432 45 N HA -0.031 4.708 4.740 -0.001 0.000 0.174 45 N C -0.262 175.206 175.510 -0.070 0.000 1.037 45 N CA 0.780 53.865 53.050 0.057 0.000 0.892 45 N CB 0.489 39.021 38.487 0.076 0.000 1.049 45 N HN 0.365 nan 8.380 nan 0.000 0.442 46 D N -0.202 120.171 120.400 -0.045 0.000 2.552 46 D HA 0.211 4.851 4.640 -0.001 0.000 0.239 46 D C 1.410 177.563 176.300 -0.245 0.000 1.139 46 D CA -0.576 53.252 54.000 -0.288 0.000 0.914 46 D CB 1.960 42.770 40.800 0.016 0.000 1.461 46 D HN -0.077 nan 8.370 nan 0.000 0.462 47 I N -2.319 117.972 120.570 -0.466 0.000 2.493 47 I HA -0.051 4.118 4.170 -0.001 0.000 0.254 47 I C 2.136 178.182 176.117 -0.119 0.000 1.160 47 I CA 0.431 61.464 61.300 -0.445 0.000 1.445 47 I CB 0.089 37.561 38.000 -0.880 0.000 1.086 47 I HN 0.422 nan 8.210 nan 0.000 0.433 48 W N 2.810 124.118 121.300 0.013 0.000 2.354 48 W HA -0.197 4.463 4.660 -0.000 0.000 0.315 48 W C 2.129 178.736 176.519 0.148 0.000 1.206 48 W CA 1.894 59.380 57.345 0.235 0.000 1.290 48 W CB -0.216 29.483 29.460 0.398 0.000 1.152 48 W HN 0.243 nan 8.180 nan 0.000 0.489 49 E N 0.129 120.342 120.200 0.022 0.000 2.049 49 E HA -0.261 4.089 4.350 -0.001 0.000 0.198 49 E C 2.098 178.540 176.600 -0.262 0.000 1.007 49 E CA 2.399 58.765 56.400 -0.057 0.000 0.809 49 E CB -0.433 29.389 29.700 0.204 0.000 0.749 49 E HN 0.075 nan 8.360 nan 0.000 0.450 50 V N 1.022 120.707 119.914 -0.381 0.000 2.427 50 V HA -0.193 3.927 4.120 -0.001 0.000 0.248 50 V C 1.951 177.780 176.094 -0.441 0.000 1.051 50 V CA 1.664 63.566 62.300 -0.662 0.000 1.048 50 V CB -0.241 31.221 31.823 -0.602 0.000 0.666 50 V HN 0.220 nan 8.190 nan 0.000 0.456 51 E N -0.674 119.337 120.200 -0.315 0.000 2.330 51 E HA 0.148 4.497 4.350 -0.001 0.000 0.200 51 E C 2.009 178.472 176.600 -0.228 0.000 0.922 51 E CA 1.004 57.290 56.400 -0.190 0.000 0.935 51 E CB 0.725 30.402 29.700 -0.037 0.000 0.917 51 E HN 0.561 nan 8.360 nan 0.000 0.491 52 G N 0.477 108.946 108.800 -0.551 0.000 2.707 52 G HA2 0.151 4.110 3.960 -0.001 0.000 0.198 52 G HA3 0.151 4.110 3.960 -0.001 0.000 0.198 52 G C 1.591 175.904 174.900 -0.979 0.000 1.065 52 G CA 0.540 45.141 45.100 -0.832 0.000 0.763 52 G HN 0.243 nan 8.290 nan 0.000 0.625 53 A N 0.943 122.977 122.820 -1.311 0.000 1.986 53 A HA -0.027 4.292 4.320 -0.001 0.000 0.220 53 A C 2.268 179.930 177.584 0.130 0.000 1.171 53 A CA 2.826 54.617 52.037 -0.411 0.000 0.640 53 A CB -0.598 18.246 19.000 -0.260 0.000 0.811 53 A HN 0.825 nan 8.150 nan 0.000 0.451 54 T N -4.306 110.190 114.554 -0.096 0.000 3.170 54 T HA 0.243 4.592 4.350 -0.001 0.000 0.288 54 T C -0.470 173.941 174.700 -0.481 0.000 0.992 54 T CA 0.177 62.199 62.100 -0.130 0.000 0.909 54 T CB 0.056 68.870 68.868 -0.089 0.000 1.133 54 T HN 0.101 nan 8.240 nan 0.000 0.530 55 D N 2.223 122.276 120.400 -0.578 0.000 2.443 55 D HA 0.227 4.866 4.640 -0.001 0.000 0.221 55 D C 1.188 176.902 176.300 -0.976 0.000 1.097 55 D CA -0.477 53.122 54.000 -0.667 0.000 0.865 55 D CB 0.877 41.487 40.800 -0.316 0.000 1.034 55 D HN 0.552 nan 8.370 nan 0.000 0.511 56 H N 2.685 121.098 119.070 -1.095 0.000 2.491 56 H HA -0.090 4.465 4.556 -0.001 0.000 0.290 56 H C 1.154 176.415 175.328 -0.112 0.000 1.050 56 H CA 1.194 56.681 56.048 -0.935 0.000 1.309 56 H CB -0.708 28.666 29.762 -0.647 0.000 1.392 56 H HN 0.529 nan 8.280 nan 0.000 0.554 57 Y N 0.579 120.924 120.300 0.074 0.000 2.165 57 Y HA -0.196 4.353 4.550 -0.001 0.000 0.286 57 Y C 2.540 178.611 175.900 0.284 0.000 1.155 57 Y CA 0.805 59.063 58.100 0.263 0.000 1.164 57 Y CB 0.026 38.599 38.460 0.189 0.000 0.978 57 Y HN 0.170 nan 8.280 nan 0.000 0.513 58 V N -1.570 118.582 119.914 0.397 0.000 2.515 58 V HA -0.275 3.844 4.120 -0.001 0.000 0.250 58 V C 1.819 178.304 176.094 0.652 0.000 1.058 58 V CA 1.209 63.826 62.300 0.528 0.000 1.064 58 V CB -0.662 31.420 31.823 0.433 0.000 0.675 58 V HN 0.497 nan 8.190 nan 0.000 0.461 59 W N 0.824 122.345 121.300 0.368 0.000 2.381 59 W HA -0.053 4.607 4.660 -0.001 0.000 0.301 59 W C 2.400 179.095 176.519 0.292 0.000 1.205 59 W CA 0.848 58.394 57.345 0.335 0.000 1.285 59 W CB -1.115 28.521 29.460 0.293 0.000 1.133 59 W HN 0.314 nan 8.180 nan 0.000 0.521 60 E N 0.227 120.751 120.200 0.540 0.000 2.012 60 E HA -0.218 4.131 4.350 -0.001 0.000 0.197 60 E C 2.266 179.007 176.600 0.235 0.000 1.007 60 E CA 2.170 58.783 56.400 0.355 0.000 0.816 60 E CB -0.796 29.112 29.700 0.346 0.000 0.762 60 E HN 0.112 nan 8.360 nan 0.000 0.451 61 L N 0.081 121.413 121.223 0.181 0.000 2.083 61 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 61 L C 2.628 179.570 176.870 0.121 0.000 1.083 61 L CA 0.963 55.745 54.840 -0.098 0.000 0.752 61 L CB -0.464 41.213 42.059 -0.637 0.000 0.899 61 L HN 0.254 nan 8.230 nan 0.000 0.433 62 M N -0.496 119.354 119.600 0.416 0.000 2.108 62 M HA -0.219 4.261 4.480 -0.001 0.000 0.261 62 M C 2.511 178.964 176.300 0.256 0.000 1.066 62 M CA 1.851 57.408 55.300 0.429 0.000 1.107 62 M CB -0.401 32.473 32.600 0.457 0.000 1.356 62 M HN 0.161 nan 8.290 nan 0.000 0.406 63 R N -0.485 120.152 120.500 0.228 0.000 2.092 63 R HA -0.048 4.292 4.340 -0.001 0.000 0.231 63 R C 2.168 178.532 176.300 0.106 0.000 1.119 63 R CA 0.810 57.005 56.100 0.158 0.000 0.970 63 R CB -0.273 30.124 30.300 0.163 0.000 0.864 63 R HN 0.276 nan 8.270 nan 0.000 0.440 64 R N 0.048 120.597 120.500 0.083 0.000 2.237 64 R HA -0.031 4.309 4.340 -0.001 0.000 0.219 64 R C 1.606 177.919 176.300 0.022 0.000 1.080 64 R CA 0.759 56.871 56.100 0.021 0.000 0.995 64 R CB -0.400 29.872 30.300 -0.046 0.000 0.875 64 R HN 0.281 nan 8.270 nan 0.000 0.462 65 C N -0.495 118.851 119.300 0.076 0.000 2.697 65 C HA 0.278 4.737 4.460 -0.001 0.000 0.267 65 C C 1.335 176.367 174.990 0.069 0.000 1.278 65 C CA 0.295 59.371 59.018 0.096 0.000 1.708 65 C CB -0.567 27.299 27.740 0.210 0.000 1.860 65 C HN 0.703 nan 8.230 nan 0.000 0.589 66 G N 0.887 109.725 108.800 0.063 0.000 2.149 66 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.235 66 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.235 66 G C -0.079 174.842 174.900 0.035 0.000 1.018 66 G CA 0.224 45.349 45.100 0.042 0.000 0.728 66 G HN 0.377 nan 8.290 nan 0.000 0.508 67 V N 2.115 122.063 119.914 0.057 0.000 2.364 67 V HA 0.557 4.677 4.120 -0.001 0.000 0.272 67 V C 1.290 177.434 176.094 0.082 0.000 1.036 67 V CA -0.063 62.254 62.300 0.029 0.000 0.880 67 V CB 1.202 33.048 31.823 0.039 0.000 0.991 67 V HN 1.024 nan 8.190 nan 0.000 0.460 68 S N 4.121 119.878 115.700 0.095 0.000 2.559 68 S HA 0.040 4.510 4.470 -0.001 0.000 0.282 68 S C 1.055 175.751 174.600 0.160 0.000 1.336 68 S CA -0.227 58.050 58.200 0.129 0.000 1.037 68 S CB 0.655 63.943 63.200 0.147 0.000 0.853 68 S HN 0.695 nan 8.310 nan 0.000 0.523 69 E N 1.449 121.702 120.200 0.088 0.000 2.267 69 E HA -0.164 4.186 4.350 -0.001 0.000 0.197 69 E C 1.808 178.410 176.600 0.002 0.000 0.998 69 E CA 1.120 57.542 56.400 0.037 0.000 0.830 69 E CB -0.373 29.324 29.700 -0.004 0.000 0.751 69 E HN 0.850 nan 8.360 nan 0.000 0.491 70 E N -0.432 119.767 120.200 -0.001 0.000 2.108 70 E HA -0.221 4.128 4.350 -0.001 0.000 0.203 70 E C 1.198 177.630 176.600 -0.280 0.000 1.022 70 E CA 1.408 57.703 56.400 -0.175 0.000 0.823 70 E CB -0.223 29.302 29.700 -0.291 0.000 0.744 70 E HN 0.420 nan 8.360 nan 0.000 0.456 71 Y N -0.785 119.459 120.300 -0.094 0.000 2.461 71 Y HA 0.158 4.707 4.550 -0.001 0.000 0.277 71 Y C 1.440 177.262 175.900 -0.130 0.000 1.182 71 Y CA 0.001 58.011 58.100 -0.150 0.000 1.276 71 Y CB 0.215 38.597 38.460 -0.131 0.000 1.087 71 Y HN 0.043 nan 8.280 nan 0.000 0.519 72 I N -1.100 119.505 120.570 0.059 0.000 3.578 72 I HA -0.041 4.128 4.170 -0.001 0.000 0.238 72 I C 1.745 177.830 176.117 -0.053 0.000 1.080 72 I CA 1.141 62.485 61.300 0.073 0.000 1.538 72 I CB -0.120 37.900 38.000 0.033 0.000 1.477 72 I HN 0.032 nan 8.210 nan 0.000 0.464 73 T N -1.351 113.062 114.554 -0.235 0.000 3.085 73 T HA 0.386 4.736 4.350 -0.001 0.000 0.264 73 T C 0.652 175.277 174.700 -0.126 0.000 1.019 73 T CA -0.146 61.786 62.100 -0.281 0.000 0.910 73 T CB -0.055 68.461 68.868 -0.588 0.000 1.059 73 T HN 0.290 nan 8.240 nan 0.000 0.542 74 G N 1.597 110.334 108.800 -0.104 0.000 2.574 74 G HA2 0.406 4.365 3.960 -0.001 0.000 0.248 74 G HA3 0.406 4.365 3.960 -0.001 0.000 0.248 74 G C 0.823 175.664 174.900 -0.098 0.000 1.422 74 G CA -0.010 45.031 45.100 -0.099 0.000 1.051 74 G HN 0.392 nan 8.290 nan 0.000 0.560 75 S N -1.312 114.315 115.700 -0.123 0.000 2.660 75 S HA 0.264 4.733 4.470 -0.001 0.000 0.227 75 S C 0.844 175.351 174.600 -0.155 0.000 0.948 75 S CA -0.356 57.778 58.200 -0.110 0.000 0.948 75 S CB -0.085 63.059 63.200 -0.093 0.000 0.779 75 S HN 0.388 nan 8.310 nan 0.000 0.487 76 R N 2.175 122.534 120.500 -0.236 0.000 2.500 76 R HA 0.415 4.754 4.340 -0.001 0.000 0.275 76 R C 0.463 176.637 176.300 -0.209 0.000 1.051 76 R CA 0.009 55.935 56.100 -0.291 0.000 1.088 76 R CB 0.909 30.890 30.300 -0.531 0.000 1.063 76 R HN 0.500 nan 8.270 nan 0.000 0.511 77 S N 1.558 117.154 115.700 -0.172 0.000 2.573 77 S HA -0.007 4.462 4.470 -0.001 0.000 0.277 77 S C 0.792 175.292 174.600 -0.166 0.000 1.346 77 S CA -0.620 57.515 58.200 -0.109 0.000 1.034 77 S CB 0.725 63.876 63.200 -0.081 0.000 0.879 77 S HN 0.572 nan 8.310 nan 0.000 0.528 78 N N 2.359 121.032 118.700 -0.045 0.000 2.060 78 N HA -0.186 4.553 4.740 -0.001 0.000 0.195 78 N C 1.544 176.979 175.510 -0.125 0.000 1.028 78 N CA 1.879 54.904 53.050 -0.041 0.000 0.861 78 N CB -0.583 38.180 38.487 0.460 0.000 1.029 78 N HN 0.833 nan 8.380 nan 0.000 0.428 79 K N 1.105 121.365 120.400 -0.234 0.000 2.103 79 K HA -0.113 4.207 4.320 -0.001 0.000 0.207 79 K C 1.606 177.951 176.600 -0.425 0.000 1.048 79 K CA 1.238 57.042 56.287 -0.806 0.000 0.930 79 K CB 0.091 32.050 32.500 -0.903 0.000 0.716 79 K HN 0.306 nan 8.250 nan 0.000 0.444 80 E N 0.171 120.213 120.200 -0.265 0.000 2.072 80 E HA -0.131 4.219 4.350 -0.001 0.000 0.190 80 E C 1.941 178.477 176.600 -0.107 0.000 0.982 80 E CA 0.880 57.199 56.400 -0.135 0.000 0.803 80 E CB 0.112 29.768 29.700 -0.075 0.000 0.755 80 E HN 0.244 nan 8.360 nan 0.000 0.453 81 K N 0.655 120.874 120.400 -0.303 0.000 2.063 81 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 81 K C 1.973 178.348 176.600 -0.376 0.000 1.048 81 K CA 1.359 57.298 56.287 -0.579 0.000 0.928 81 K CB -0.292 31.280 32.500 -1.547 0.000 0.713 81 K HN 0.382 nan 8.250 nan 0.000 0.442 82 W N 1.890 123.002 121.300 -0.313 0.000 2.355 82 W HA -0.194 4.465 4.660 -0.001 0.000 0.309 82 W C 1.399 177.882 176.519 -0.060 0.000 1.206 82 W CA 1.118 58.473 57.345 0.016 0.000 1.284 82 W CB -0.238 29.298 29.460 0.128 0.000 1.145 82 W HN 0.003 nan 8.180 nan 0.000 0.502 83 L N 1.113 122.122 121.223 -0.356 0.000 2.191 83 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 83 L C 2.808 179.444 176.870 -0.390 0.000 1.103 83 L CA 1.184 55.755 54.840 -0.450 0.000 0.769 83 L CB -1.090 40.822 42.059 -0.246 0.000 0.908 83 L HN 0.009 nan 8.230 nan 0.000 0.438 84 A N -0.011 122.625 122.820 -0.306 0.000 1.874 84 A HA -0.164 4.156 4.320 -0.001 0.000 0.214 84 A C 2.156 179.604 177.584 -0.226 0.000 1.189 84 A CA 1.039 52.905 52.037 -0.285 0.000 0.615 84 A CB -0.558 18.253 19.000 -0.316 0.000 0.830 84 A HN 0.271 nan 8.150 nan 0.000 0.443 85 L N 0.123 121.224 121.223 -0.203 0.000 2.012 85 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 85 L C 2.636 179.314 176.870 -0.320 0.000 1.073 85 L CA 2.400 57.160 54.840 -0.134 0.000 0.748 85 L CB -0.887 41.182 42.059 0.017 0.000 0.891 85 L HN 0.350 nan 8.230 nan 0.000 0.431 86 A N -0.866 121.563 122.820 -0.652 0.000 1.930 86 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 86 A C 2.438 179.868 177.584 -0.257 0.000 1.175 86 A CA 1.741 53.428 52.037 -0.584 0.000 0.627 86 A CB -0.621 17.882 19.000 -0.827 0.000 0.815 86 A HN 0.512 nan 8.150 nan 0.000 0.443 87 K N -0.426 119.822 120.400 -0.252 0.000 2.044 87 K HA -0.131 4.189 4.320 -0.001 0.000 0.210 87 K C 1.451 178.007 176.600 -0.073 0.000 1.049 87 K CA 1.936 58.133 56.287 -0.150 0.000 0.927 87 K CB -0.212 32.189 32.500 -0.165 0.000 0.713 87 K HN 0.243 nan 8.250 nan 0.000 0.443 88 V N 0.827 120.706 119.914 -0.059 0.000 3.608 88 V HA -0.061 4.058 4.120 -0.001 0.000 0.269 88 V C 1.448 177.544 176.094 0.003 0.000 1.245 88 V CA 0.273 62.585 62.300 0.020 0.000 1.138 88 V CB -0.381 31.494 31.823 0.086 0.000 0.841 88 V HN 0.264 nan 8.190 nan 0.000 0.451 89 F N 2.187 121.952 119.950 -0.309 0.000 2.192 89 F HA -0.086 4.440 4.527 -0.001 0.000 0.301 89 F C -0.253 175.552 175.800 0.008 0.000 1.079 89 F CA 1.517 59.259 58.000 -0.429 0.000 1.303 89 F CB -1.324 37.513 39.000 -0.271 0.000 1.024 89 F HN 0.313 nan 8.300 nan 0.000 0.494 90 P HA -0.153 nan 4.420 nan 0.000 0.221 90 P C 0.898 178.173 177.300 -0.042 0.000 1.145 90 P CA 1.587 64.724 63.100 0.062 0.000 0.795 90 P CB -0.109 31.622 31.700 0.051 0.000 0.775 91 R N -2.291 118.255 120.500 0.077 0.000 2.313 91 R HA 0.113 4.453 4.340 -0.001 0.000 0.199 91 R C 1.030 177.418 176.300 0.146 0.000 0.958 91 R CA 0.399 56.554 56.100 0.091 0.000 1.047 91 R CB -0.404 29.977 30.300 0.134 0.000 0.955 91 R HN 0.200 nan 8.270 nan 0.000 0.481 92 F N 0.178 119.968 119.950 -0.267 0.000 2.698 92 F HA 0.088 4.615 4.527 -0.001 0.000 0.295 92 F C 1.134 176.671 175.800 -0.439 0.000 1.124 92 F CA -1.018 56.803 58.000 -0.297 0.000 1.426 92 F CB -0.152 38.630 39.000 -0.364 0.000 1.120 92 F HN -0.282 nan 8.300 nan 0.000 0.583 93 V N 1.092 120.677 119.914 -0.547 0.000 2.814 93 V HA 0.096 4.215 4.120 -0.001 0.000 0.298 93 V C 1.295 177.158 176.094 -0.385 0.000 1.195 93 V CA 1.785 63.609 62.300 -0.792 0.000 1.323 93 V CB 0.070 31.507 31.823 -0.643 0.000 0.842 93 V HN 0.761 nan 8.190 nan 0.000 0.494 94 G N 3.867 112.485 108.800 -0.303 0.000 2.254 94 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.225 94 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.225 94 G C 0.309 175.109 174.900 -0.167 0.000 1.003 94 G CA 0.248 45.230 45.100 -0.197 0.000 0.622 94 G HN 0.912 nan 8.290 nan 0.000 0.507 95 N N 1.239 119.843 118.700 -0.161 0.000 2.443 95 N HA 0.480 5.220 4.740 -0.001 0.000 0.295 95 N C -1.234 174.170 175.510 -0.176 0.000 1.076 95 N CA -1.594 51.358 53.050 -0.164 0.000 0.919 95 N CB 2.273 40.654 38.487 -0.176 0.000 1.176 95 N HN -0.065 nan 8.380 nan 0.000 0.487 96 P HA -0.094 nan 4.420 nan 0.000 0.217 96 P C 1.005 177.918 177.300 -0.645 0.000 1.148 96 P CA 1.544 64.210 63.100 -0.723 0.000 0.828 96 P CB 0.199 31.159 31.700 -1.233 0.000 0.783 97 T N -1.674 112.772 114.554 -0.180 0.000 2.759 97 T HA -0.219 4.130 4.350 -0.001 0.000 0.269 97 T C 1.563 176.475 174.700 0.354 0.000 1.042 97 T CA 1.158 63.443 62.100 0.307 0.000 1.140 97 T CB -1.081 68.068 68.868 0.469 0.000 0.864 97 T HN 0.111 nan 8.240 nan 0.000 0.455 98 Y N 1.958 122.292 120.300 0.056 0.000 2.151 98 Y HA -0.208 4.341 4.550 -0.001 0.000 0.284 98 Y C 2.253 178.231 175.900 0.131 0.000 1.166 98 Y CA 1.647 59.718 58.100 -0.047 0.000 1.163 98 Y CB -0.120 38.203 38.460 -0.229 0.000 0.974 98 Y HN 0.338 nan 8.280 nan 0.000 0.511 99 E N -1.423 118.847 120.200 0.116 0.000 2.076 99 E HA -0.197 4.152 4.350 -0.001 0.000 0.190 99 E C 2.002 178.689 176.600 0.145 0.000 0.979 99 E CA 0.875 57.289 56.400 0.024 0.000 0.807 99 E CB -0.458 29.229 29.700 -0.022 0.000 0.761 99 E HN 0.477 nan 8.360 nan 0.000 0.454 100 W N 1.170 122.572 121.300 0.169 0.000 2.317 100 W HA -0.144 4.516 4.660 -0.001 0.000 0.318 100 W C 2.104 178.724 176.519 0.168 0.000 1.227 100 W CA 0.791 58.232 57.345 0.159 0.000 1.269 100 W CB -0.961 28.607 29.460 0.179 0.000 1.155 100 W HN 0.088 nan 8.180 nan 0.000 0.484 101 I N -1.002 119.864 120.570 0.494 0.000 2.286 101 I HA -0.313 3.856 4.170 -0.001 0.000 0.248 101 I C 2.199 178.475 176.117 0.265 0.000 1.115 101 I CA 1.485 63.002 61.300 0.361 0.000 1.392 101 I CB -0.709 37.545 38.000 0.423 0.000 1.065 101 I HN -0.065 nan 8.210 nan 0.000 0.418 102 H N 0.407 119.554 119.070 0.128 0.000 2.389 102 H HA -0.043 4.513 4.556 -0.001 0.000 0.299 102 H C 2.189 177.499 175.328 -0.031 0.000 1.081 102 H CA 1.249 57.324 56.048 0.044 0.000 1.345 102 H CB -0.133 29.586 29.762 -0.073 0.000 1.393 102 H HN 0.196 nan 8.280 nan 0.000 0.520 103 L N 0.026 121.297 121.223 0.080 0.000 2.056 103 L HA -0.179 4.161 4.340 -0.001 0.000 0.207 103 L C 1.911 178.888 176.870 0.178 0.000 1.078 103 L CA 1.165 56.028 54.840 0.039 0.000 0.749 103 L CB -0.195 41.916 42.059 0.087 0.000 0.901 103 L HN 0.269 nan 8.230 nan 0.000 0.433 104 D N 0.161 120.683 120.400 0.203 0.000 2.092 104 D HA -0.213 4.426 4.640 -0.001 0.000 0.193 104 D C 2.340 178.833 176.300 0.322 0.000 0.994 104 D CA 1.309 55.441 54.000 0.219 0.000 0.828 104 D CB -0.336 40.571 40.800 0.178 0.000 0.963 104 D HN 0.228 nan 8.370 nan 0.000 0.450 105 L N -0.504 120.894 121.223 0.292 0.000 2.012 105 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 105 L C 2.485 179.609 176.870 0.423 0.000 1.073 105 L CA 1.271 56.292 54.840 0.302 0.000 0.748 105 L CB -0.291 41.876 42.059 0.180 0.000 0.891 105 L HN 0.152 nan 8.230 nan 0.000 0.431 106 W N -0.194 121.164 121.300 0.097 0.000 2.407 106 W HA -0.060 4.599 4.660 -0.001 0.000 0.305 106 W C 2.746 179.314 176.519 0.081 0.000 1.196 106 W CA 0.317 57.710 57.345 0.080 0.000 1.311 106 W CB -0.553 28.933 29.460 0.042 0.000 1.135 106 W HN -0.014 nan 8.180 nan 0.000 0.514 107 R N 0.105 120.796 120.500 0.319 0.000 2.119 107 R HA 0.052 4.392 4.340 -0.001 0.000 0.222 107 R C 1.931 178.304 176.300 0.123 0.000 1.088 107 R CA 0.842 57.060 56.100 0.196 0.000 0.984 107 R CB -0.583 29.816 30.300 0.164 0.000 0.884 107 R HN 0.155 nan 8.270 nan 0.000 0.447 108 R N -0.573 120.003 120.500 0.126 0.000 2.128 108 R HA 0.165 4.505 4.340 -0.001 0.000 0.211 108 R C 1.738 177.937 176.300 -0.168 0.000 1.067 108 R CA 0.783 56.851 56.100 -0.053 0.000 1.010 108 R CB -0.178 30.030 30.300 -0.153 0.000 0.922 108 R HN 0.193 nan 8.270 nan 0.000 0.457 109 F N 0.393 120.346 119.950 0.005 0.000 2.720 109 F HA 0.208 4.735 4.527 -0.001 0.000 0.301 109 F C 0.643 176.422 175.800 -0.035 0.000 1.103 109 F CA -0.351 57.632 58.000 -0.028 0.000 1.291 109 F CB 0.000 38.968 39.000 -0.053 0.000 1.086 109 F HN 0.022 nan 8.300 nan 0.000 0.592 110 N N 1.283 120.075 118.700 0.153 0.000 2.741 110 N HA -0.240 4.499 4.740 -0.001 0.000 0.250 110 N C -0.567 174.912 175.510 -0.052 0.000 1.115 110 N CA 0.368 53.442 53.050 0.040 0.000 0.724 110 N CB -1.537 36.958 38.487 0.014 0.000 1.090 110 N HN 0.320 nan 8.380 nan 0.000 0.558 111 I N 0.985 121.529 120.570 -0.043 0.000 2.310 111 I HA 0.087 4.256 4.170 -0.001 0.000 0.287 111 I C 1.025 176.877 176.117 -0.441 0.000 1.073 111 I CA -0.413 60.792 61.300 -0.158 0.000 1.216 111 I CB 0.783 38.732 38.000 -0.084 0.000 1.415 111 I HN -0.025 nan 8.210 nan 0.000 0.480 112 K N 5.953 125.905 120.400 -0.745 0.000 2.665 112 K HA 0.138 4.458 4.320 -0.001 0.000 0.214 112 K C 0.110 176.283 176.600 -0.712 0.000 1.032 112 K CA 0.013 55.304 56.287 -1.661 0.000 1.198 112 K CB -0.077 31.555 32.500 -1.448 0.000 0.941 112 K HN 0.508 nan 8.250 nan 0.000 0.491 113 K N 0.700 120.977 120.400 -0.206 0.000 2.098 113 K HA 0.293 4.612 4.320 -0.001 0.000 0.244 113 K C 0.017 176.819 176.600 0.337 0.000 1.014 113 K CA -0.639 55.687 56.287 0.064 0.000 0.917 113 K CB 1.496 34.010 32.500 0.022 0.000 1.072 113 K HN -0.220 nan 8.250 nan 0.000 0.477 114 V N 2.523 122.618 119.914 0.302 0.000 2.427 114 V HA 0.230 4.350 4.120 -0.001 0.000 0.286 114 V C 0.224 176.456 176.094 0.231 0.000 1.034 114 V CA -0.781 61.740 62.300 0.369 0.000 0.893 114 V CB 1.179 33.147 31.823 0.242 0.000 0.982 114 V HN 0.550 nan 8.190 nan 0.000 0.452 115 I N 5.528 126.222 120.570 0.208 0.000 2.598 115 I HA 0.351 4.520 4.170 -0.001 0.000 0.284 115 I C 0.512 176.716 176.117 0.145 0.000 1.140 115 I CA 0.916 62.261 61.300 0.075 0.000 1.420 115 I CB 0.500 38.427 38.000 -0.120 0.000 1.387 115 I HN 0.890 nan 8.210 nan 0.000 0.553 116 S N 2.858 118.578 115.700 0.034 0.000 2.627 116 S HA 0.141 4.610 4.470 -0.001 0.000 0.268 116 S C 0.423 174.994 174.600 -0.047 0.000 1.130 116 S CA -0.750 57.461 58.200 0.018 0.000 0.819 116 S CB 1.187 64.423 63.200 0.060 0.000 1.100 116 S HN 0.767 nan 8.310 nan 0.000 0.465 117 E N 0.839 121.002 120.200 -0.062 0.000 2.147 117 E HA -0.286 4.063 4.350 -0.001 0.000 0.199 117 E C 1.228 177.807 176.600 -0.035 0.000 1.005 117 E CA 1.785 58.139 56.400 -0.077 0.000 0.810 117 E CB -0.521 29.138 29.700 -0.069 0.000 0.736 117 E HN 0.753 nan 8.360 nan 0.000 0.460 118 E N -0.094 120.101 120.200 -0.009 0.000 2.160 118 E HA -0.123 4.227 4.350 -0.001 0.000 0.195 118 E C 1.556 178.172 176.600 0.028 0.000 0.991 118 E CA 1.563 57.969 56.400 0.010 0.000 0.810 118 E CB 0.052 29.764 29.700 0.019 0.000 0.742 118 E HN 0.267 nan 8.360 nan 0.000 0.466 119 T N -0.699 113.877 114.554 0.037 0.000 2.990 119 T HA 0.203 4.552 4.350 -0.001 0.000 0.250 119 T C 1.590 176.363 174.700 0.122 0.000 1.041 119 T CA 0.463 62.604 62.100 0.069 0.000 1.010 119 T CB 0.244 69.156 68.868 0.074 0.000 1.003 119 T HN 0.186 nan 8.240 nan 0.000 0.499 120 A N 1.674 124.548 122.820 0.090 0.000 1.903 120 A HA -0.224 4.095 4.320 -0.001 0.000 0.219 120 A C 2.079 179.918 177.584 0.424 0.000 1.191 120 A CA 2.392 54.545 52.037 0.193 0.000 0.638 120 A CB -0.537 18.408 19.000 -0.092 0.000 0.823 120 A HN 0.481 nan 8.150 nan 0.000 0.451 121 E N -0.500 119.833 120.200 0.222 0.000 2.076 121 E HA -0.117 4.233 4.350 -0.001 0.000 0.190 121 E C 1.992 178.726 176.600 0.223 0.000 0.979 121 E CA 1.374 57.903 56.400 0.215 0.000 0.807 121 E CB -0.279 29.481 29.700 0.101 0.000 0.761 121 E HN 0.682 nan 8.360 nan 0.000 0.454 122 E N -0.144 120.148 120.200 0.153 0.000 2.110 122 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 122 E C 1.988 178.644 176.600 0.093 0.000 0.988 122 E CA 1.269 57.732 56.400 0.105 0.000 0.804 122 E CB -0.088 29.653 29.700 0.068 0.000 0.745 122 E HN 0.368 nan 8.360 nan 0.000 0.458 123 I N 0.380 121.032 120.570 0.137 0.000 2.233 123 I HA -0.238 3.931 4.170 -0.001 0.000 0.243 123 I C 2.428 178.509 176.117 -0.059 0.000 1.093 123 I CA 0.755 62.081 61.300 0.045 0.000 1.380 123 I CB -0.514 37.574 38.000 0.146 0.000 1.067 123 I HN 0.419 nan 8.210 nan 0.000 0.413 124 W N 2.383 123.586 121.300 -0.162 0.000 2.342 124 W HA -0.277 4.383 4.660 -0.000 0.000 0.297 124 W C 2.201 178.605 176.519 -0.192 0.000 1.213 124 W CA 2.046 59.195 57.345 -0.327 0.000 1.251 124 W CB -0.046 29.318 29.460 -0.160 0.000 1.136 124 W HN 0.163 nan 8.180 nan 0.000 0.526 125 E N 0.528 120.781 120.200 0.088 0.000 2.112 125 E HA -0.144 4.206 4.350 -0.001 0.000 0.190 125 E C 1.976 178.525 176.600 -0.085 0.000 0.979 125 E CA 1.616 58.022 56.400 0.010 0.000 0.814 125 E CB -0.396 29.372 29.700 0.113 0.000 0.762 125 E HN 0.344 nan 8.360 nan 0.000 0.460 126 E N -0.688 119.465 120.200 -0.078 0.000 2.106 126 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 126 E C 1.925 178.456 176.600 -0.115 0.000 0.984 126 E CA 1.669 58.023 56.400 -0.077 0.000 0.806 126 E CB -0.103 29.560 29.700 -0.062 0.000 0.750 126 E HN 0.441 nan 8.360 nan 0.000 0.458 127 T N -0.658 113.739 114.554 -0.262 0.000 2.951 127 T HA -0.018 4.332 4.350 -0.001 0.000 0.268 127 T C 1.775 176.344 174.700 -0.218 0.000 1.073 127 T CA 0.513 62.422 62.100 -0.319 0.000 1.134 127 T CB 0.042 68.460 68.868 -0.751 0.000 0.884 127 T HN -0.067 nan 8.240 nan 0.000 0.479 128 K N 1.216 121.406 120.400 -0.350 0.000 2.097 128 K HA -0.014 4.305 4.320 -0.001 0.000 0.206 128 K C 2.414 178.932 176.600 -0.136 0.000 1.049 128 K CA 1.116 57.213 56.287 -0.316 0.000 0.933 128 K CB -0.089 32.172 32.500 -0.398 0.000 0.717 128 K HN 0.422 nan 8.250 nan 0.000 0.442 129 K N 0.550 120.896 120.400 -0.091 0.000 2.155 129 K HA -0.094 4.225 4.320 -0.001 0.000 0.203 129 K C 1.869 178.462 176.600 -0.012 0.000 1.052 129 K CA 1.037 57.299 56.287 -0.041 0.000 0.948 129 K CB 0.097 32.580 32.500 -0.029 0.000 0.728 129 K HN 0.076 nan 8.250 nan 0.000 0.448 130 K N 0.551 120.967 120.400 0.026 0.000 2.314 130 K HA 0.083 4.403 4.320 -0.001 0.000 0.198 130 K C 1.899 178.521 176.600 0.036 0.000 1.045 130 K CA 0.197 56.514 56.287 0.049 0.000 0.988 130 K CB 0.162 32.745 32.500 0.139 0.000 0.783 130 K HN 0.028 nan 8.250 nan 0.000 0.484 131 L N 1.227 122.499 121.223 0.082 0.000 2.131 131 L HA -0.132 4.207 4.340 -0.001 0.000 0.210 131 L C -0.994 175.898 176.870 0.037 0.000 1.092 131 L CA 1.236 56.132 54.840 0.093 0.000 0.759 131 L CB -0.966 41.152 42.059 0.098 0.000 0.903 131 L HN 0.089 nan 8.230 nan 0.000 0.435 132 P HA -0.198 nan 4.420 nan 0.000 0.214 132 P C 1.039 178.318 177.300 -0.035 0.000 1.163 132 P CA 1.320 64.408 63.100 -0.021 0.000 0.883 132 P CB -0.003 31.681 31.700 -0.026 0.000 0.788 133 E N -1.436 118.741 120.200 -0.039 0.000 2.463 133 E HA -0.082 4.267 4.350 -0.001 0.000 0.201 133 E C 0.193 176.757 176.600 -0.060 0.000 1.045 133 E CA 0.433 56.802 56.400 -0.051 0.000 0.872 133 E CB -0.525 29.143 29.700 -0.054 0.000 0.797 133 E HN 0.241 nan 8.360 nan 0.000 0.538 134 M N 1.203 120.774 119.600 -0.048 0.000 2.084 134 M HA 0.079 4.559 4.480 -0.001 0.000 0.351 134 M C -0.192 176.097 176.300 -0.019 0.000 1.240 134 M CA 0.209 55.490 55.300 -0.032 0.000 1.083 134 M CB 1.308 33.911 32.600 0.005 0.000 1.593 134 M HN -0.137 nan 8.290 nan 0.000 0.463 135 T N 1.477 116.002 114.554 -0.049 0.000 2.903 135 T HA 0.604 4.954 4.350 -0.001 0.000 0.299 135 T C -2.411 172.240 174.700 -0.081 0.000 1.093 135 T CA -1.986 60.047 62.100 -0.111 0.000 1.002 135 T CB 1.719 70.496 68.868 -0.152 0.000 1.127 135 T HN 0.241 nan 8.240 nan 0.000 0.488 136 P HA -0.276 nan 4.420 nan 0.000 0.218 136 P C 1.574 178.809 177.300 -0.109 0.000 1.132 136 P CA 1.784 64.817 63.100 -0.112 0.000 0.968 136 P CB 0.017 31.587 31.700 -0.217 0.000 0.783 137 Q N -1.012 118.713 119.800 -0.125 0.000 2.124 137 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 137 Q C 2.324 178.269 176.000 -0.091 0.000 0.977 137 Q CA 1.225 56.961 55.803 -0.111 0.000 0.850 137 Q CB -0.386 28.288 28.738 -0.106 0.000 0.901 137 Q HN 0.317 nan 8.270 nan 0.000 0.429 138 K N 0.747 121.097 120.400 -0.083 0.000 2.097 138 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 138 K C 1.915 178.475 176.600 -0.067 0.000 1.050 138 K CA 0.778 57.022 56.287 -0.071 0.000 0.938 138 K CB 0.068 32.527 32.500 -0.068 0.000 0.718 138 K HN 0.156 nan 8.250 nan 0.000 0.442 139 L N 0.729 121.915 121.223 -0.062 0.000 2.109 139 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 139 L C 2.254 179.074 176.870 -0.083 0.000 1.086 139 L CA 0.687 55.491 54.840 -0.059 0.000 0.760 139 L CB -0.217 41.831 42.059 -0.018 0.000 0.910 139 L HN 0.163 nan 8.230 nan 0.000 0.437 140 L N -0.577 120.580 121.223 -0.111 0.000 2.042 140 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 140 L C 2.853 179.672 176.870 -0.085 0.000 1.076 140 L CA 1.314 56.074 54.840 -0.135 0.000 0.749 140 L CB -0.467 41.497 42.059 -0.157 0.000 0.893 140 L HN 0.258 nan 8.230 nan 0.000 0.432 141 R N -0.032 120.425 120.500 -0.072 0.000 2.075 141 R HA -0.161 4.179 4.340 -0.001 0.000 0.232 141 R C 1.872 178.147 176.300 -0.041 0.000 1.126 141 R CA 1.623 57.690 56.100 -0.054 0.000 0.963 141 R CB -0.107 30.161 30.300 -0.054 0.000 0.858 141 R HN 0.352 nan 8.270 nan 0.000 0.435 142 D N 0.466 120.839 120.400 -0.044 0.000 2.097 142 D HA -0.162 4.477 4.640 -0.001 0.000 0.195 142 D C 1.623 177.913 176.300 -0.017 0.000 0.989 142 D CA 1.467 55.447 54.000 -0.034 0.000 0.827 142 D CB -0.071 40.702 40.800 -0.045 0.000 0.966 142 D HN 0.297 nan 8.370 nan 0.000 0.456 143 M N 0.158 119.750 119.600 -0.014 0.000 2.628 143 M HA 0.049 4.528 4.480 -0.001 0.000 0.232 143 M C -0.109 176.210 176.300 0.032 0.000 1.128 143 M CA 0.290 55.602 55.300 0.020 0.000 1.040 143 M CB 0.061 32.682 32.600 0.035 0.000 1.608 143 M HN -0.184 nan 8.290 nan 0.000 0.507 144 K N 0.438 120.844 120.400 0.010 0.000 3.278 144 K HA -0.141 4.178 4.320 -0.001 0.000 0.270 144 K C -1.021 175.603 176.600 0.039 0.000 0.955 144 K CA 0.029 56.325 56.287 0.016 0.000 0.723 144 K CB -2.091 30.419 32.500 0.017 0.000 1.382 144 K HN 0.206 nan 8.250 nan 0.000 0.461 145 V N 1.140 121.067 119.914 0.021 0.000 2.408 145 V HA 0.032 4.152 4.120 -0.001 0.000 0.267 145 V C 1.699 177.795 176.094 0.002 0.000 1.047 145 V CA 0.099 62.421 62.300 0.036 0.000 0.937 145 V CB 1.441 33.263 31.823 -0.001 0.000 0.999 145 V HN 0.381 nan 8.190 nan 0.000 0.472 146 E N 4.300 124.512 120.200 0.020 0.000 2.099 146 E HA 0.195 4.544 4.350 -0.001 0.000 0.191 146 E C 0.115 176.658 176.600 -0.096 0.000 0.962 146 E CA 0.550 56.938 56.400 -0.018 0.000 0.826 146 E CB 0.443 30.166 29.700 0.038 0.000 0.788 146 E HN 0.685 nan 8.360 nan 0.000 0.461 147 I N 1.616 122.115 120.570 -0.118 0.000 2.619 147 I HA 0.312 4.481 4.170 -0.001 0.000 0.292 147 I C -0.928 175.131 176.117 -0.098 0.000 1.100 147 I CA -0.742 60.431 61.300 -0.211 0.000 1.043 147 I CB 2.134 39.825 38.000 -0.516 0.000 1.239 147 I HN -0.023 nan 8.210 nan 0.000 0.420 148 L N 4.460 125.634 121.223 -0.083 0.000 2.341 148 L HA 0.729 5.068 4.340 -0.001 0.000 0.267 148 L C -1.222 175.630 176.870 -0.031 0.000 1.009 148 L CA -0.708 54.129 54.840 -0.005 0.000 0.819 148 L CB 2.328 44.386 42.059 -0.002 0.000 1.323 148 L HN 0.567 nan 8.230 nan 0.000 0.425 149 C N 0.249 119.528 119.300 -0.035 0.000 2.397 149 C HA 0.580 5.040 4.460 -0.001 0.000 0.325 149 C C 0.703 175.620 174.990 -0.121 0.000 1.201 149 C CA -0.795 58.193 59.018 -0.050 0.000 1.377 149 C CB 1.221 28.927 27.740 -0.056 0.000 2.038 149 C HN 0.908 nan 8.230 nan 0.000 0.457 150 T N 0.255 114.770 114.554 -0.065 0.000 2.814 150 T HA 0.603 4.952 4.350 -0.001 0.000 0.284 150 T C -0.088 174.489 174.700 -0.206 0.000 0.998 150 T CA -0.210 61.808 62.100 -0.137 0.000 0.935 150 T CB 0.897 69.770 68.868 0.008 0.000 1.167 150 T HN 0.560 nan 8.240 nan 0.000 0.545 151 T N 1.646 116.040 114.554 -0.267 0.000 2.792 151 T HA 0.520 4.869 4.350 -0.001 0.000 0.280 151 T C -1.211 173.427 174.700 -0.103 0.000 0.990 151 T CA -0.632 61.312 62.100 -0.260 0.000 0.960 151 T CB 0.698 69.304 68.868 -0.437 0.000 0.939 151 T HN 0.619 nan 8.240 nan 0.000 0.439 152 D N 1.720 122.097 120.400 -0.037 0.000 2.645 152 D HA 0.201 4.841 4.640 -0.001 0.000 0.228 152 D C -1.041 175.276 176.300 0.029 0.000 1.148 152 D CA -0.578 53.459 54.000 0.061 0.000 0.860 152 D CB 2.554 43.453 40.800 0.163 0.000 1.548 152 D HN 0.421 nan 8.370 nan 0.000 0.460 153 D N 1.204 121.646 120.400 0.069 0.000 2.256 153 D HA 0.130 4.770 4.640 -0.001 0.000 0.250 153 D C -1.651 174.727 176.300 0.131 0.000 1.093 153 D CA -1.909 52.108 54.000 0.028 0.000 0.882 153 D CB 2.242 43.107 40.800 0.108 0.000 1.185 153 D HN -0.132 nan 8.370 nan 0.000 0.437 154 P HA -0.208 nan 4.420 nan 0.000 0.219 154 P C 1.390 178.918 177.300 0.380 0.000 1.153 154 P CA 1.043 64.209 63.100 0.110 0.000 0.865 154 P CB 0.215 31.899 31.700 -0.026 0.000 0.788 155 V N -1.934 118.156 119.914 0.293 0.000 2.809 155 V HA -0.111 4.009 4.120 -0.001 0.000 0.256 155 V C 1.413 177.583 176.094 0.126 0.000 1.080 155 V CA 0.848 63.275 62.300 0.211 0.000 1.102 155 V CB -1.413 30.444 31.823 0.056 0.000 0.705 155 V HN 0.158 nan 8.190 nan 0.000 0.475 156 S N 0.736 116.516 115.700 0.135 0.000 2.558 156 S HA -0.043 4.426 4.470 -0.001 0.000 0.287 156 S C 1.374 175.924 174.600 -0.084 0.000 1.321 156 S CA 0.618 58.837 58.200 0.031 0.000 1.048 156 S CB 0.862 64.076 63.200 0.024 0.000 0.844 156 S HN 0.565 nan 8.310 nan 0.000 0.512 157 T N 4.970 119.510 114.554 -0.023 0.000 3.067 157 T HA 0.181 4.531 4.350 -0.001 0.000 0.257 157 T C 0.901 175.615 174.700 0.023 0.000 1.105 157 T CA 0.347 62.496 62.100 0.081 0.000 1.104 157 T CB -0.567 68.339 68.868 0.063 0.000 0.925 157 T HN 0.743 nan 8.240 nan 0.000 0.498 158 L N 1.090 122.211 121.223 -0.171 0.000 3.717 158 L HA -0.237 4.102 4.340 -0.001 0.000 0.414 158 L C 1.619 178.374 176.870 -0.192 0.000 1.228 158 L CA -0.031 54.592 54.840 -0.361 0.000 0.918 158 L CB -1.381 40.145 42.059 -0.889 0.000 1.865 158 L HN 0.179 nan 8.230 nan 0.000 0.922 159 E N 0.564 120.744 120.200 -0.033 0.000 2.031 159 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 159 E C 1.695 178.229 176.600 -0.110 0.000 0.994 159 E CA 2.438 58.785 56.400 -0.089 0.000 0.800 159 E CB -0.001 29.599 29.700 -0.166 0.000 0.752 159 E HN 0.699 nan 8.360 nan 0.000 0.447 160 H N -1.559 117.512 119.070 0.001 0.000 2.462 160 H HA 0.036 4.591 4.556 -0.001 0.000 0.292 160 H C 1.785 177.075 175.328 -0.063 0.000 1.049 160 H CA 1.459 57.487 56.048 -0.034 0.000 1.334 160 H CB -0.221 29.507 29.762 -0.057 0.000 1.404 160 H HN 0.330 nan 8.280 nan 0.000 0.544 161 H N 0.231 119.294 119.070 -0.012 0.000 2.353 161 H HA -0.028 4.527 4.556 -0.001 0.000 0.300 161 H C 2.120 177.427 175.328 -0.036 0.000 1.090 161 H CA 1.304 57.316 56.048 -0.061 0.000 1.327 161 H CB 0.142 29.816 29.762 -0.146 0.000 1.383 161 H HN 0.230 nan 8.280 nan 0.000 0.508 162 R N 0.740 121.288 120.500 0.080 0.000 2.080 162 R HA -0.135 4.205 4.340 -0.001 0.000 0.236 162 R C 2.143 178.453 176.300 0.018 0.000 1.137 162 R CA 1.652 57.799 56.100 0.078 0.000 0.943 162 R CB -0.210 30.127 30.300 0.062 0.000 0.846 162 R HN 0.330 nan 8.270 nan 0.000 0.431 163 K N 0.372 120.759 120.400 -0.023 0.000 2.097 163 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 163 K C 2.168 178.744 176.600 -0.040 0.000 1.049 163 K CA 1.379 57.639 56.287 -0.044 0.000 0.933 163 K CB -0.125 32.330 32.500 -0.075 0.000 0.717 163 K HN 0.192 nan 8.250 nan 0.000 0.442 164 A N 1.618 124.412 122.820 -0.044 0.000 1.929 164 A HA -0.145 4.174 4.320 -0.001 0.000 0.216 164 A C 2.028 179.580 177.584 -0.054 0.000 1.176 164 A CA 1.238 53.233 52.037 -0.069 0.000 0.628 164 A CB -0.242 18.686 19.000 -0.120 0.000 0.816 164 A HN 0.180 nan 8.150 nan 0.000 0.444 165 K N -0.025 120.359 120.400 -0.026 0.000 2.097 165 K HA -0.171 4.149 4.320 -0.001 0.000 0.205 165 K C 1.830 178.416 176.600 -0.023 0.000 1.050 165 K CA 1.582 57.859 56.287 -0.017 0.000 0.938 165 K CB -0.131 32.378 32.500 0.016 0.000 0.718 165 K HN 0.644 nan 8.250 nan 0.000 0.442 166 E N -0.261 119.926 120.200 -0.022 0.000 2.007 166 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 166 E C 1.857 178.436 176.600 -0.034 0.000 0.999 166 E CA 1.435 57.820 56.400 -0.026 0.000 0.811 166 E CB -0.089 29.595 29.700 -0.027 0.000 0.762 166 E HN 0.401 nan 8.360 nan 0.000 0.450 167 A N 0.859 123.654 122.820 -0.041 0.000 2.063 167 A HA 0.111 4.430 4.320 -0.001 0.000 0.211 167 A C 1.022 178.574 177.584 -0.054 0.000 1.177 167 A CA -0.118 51.891 52.037 -0.046 0.000 0.759 167 A CB 0.392 19.363 19.000 -0.049 0.000 0.857 167 A HN 0.047 nan 8.150 nan 0.000 0.468 168 V N 1.952 121.829 119.914 -0.061 0.000 2.446 168 V HA 0.018 4.137 4.120 -0.001 0.000 0.276 168 V C 0.965 177.020 176.094 -0.064 0.000 1.030 168 V CA 0.212 62.469 62.300 -0.071 0.000 1.033 168 V CB 0.485 32.255 31.823 -0.089 0.000 0.993 168 V HN 0.653 nan 8.190 nan 0.000 0.477 169 E N 4.034 124.198 120.200 -0.061 0.000 2.015 169 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 169 E C 1.825 178.394 176.600 -0.052 0.000 0.991 169 E CA 1.284 57.653 56.400 -0.052 0.000 0.802 169 E CB -0.018 29.653 29.700 -0.049 0.000 0.759 169 E HN 0.839 nan 8.360 nan 0.000 0.447 170 G N 0.394 109.160 108.800 -0.056 0.000 3.863 170 G HA2 0.315 4.275 3.960 -0.001 0.000 0.290 170 G HA3 0.315 4.275 3.960 -0.001 0.000 0.290 170 G C -0.356 174.508 174.900 -0.061 0.000 1.018 170 G CA -0.256 44.814 45.100 -0.051 0.000 0.824 170 G HN -0.011 nan 8.290 nan 0.000 0.507 171 V N -0.113 119.755 119.914 -0.076 0.000 2.769 171 V HA 0.625 4.744 4.120 -0.001 0.000 0.312 171 V C -0.260 175.773 176.094 -0.101 0.000 1.061 171 V CA -0.752 61.493 62.300 -0.092 0.000 0.931 171 V CB 1.792 33.550 31.823 -0.108 0.000 1.010 171 V HN 0.011 nan 8.190 nan 0.000 0.433 172 T N 4.819 119.299 114.554 -0.123 0.000 2.756 172 T HA 0.644 4.994 4.350 -0.001 0.000 0.290 172 T C -0.301 174.323 174.700 -0.128 0.000 0.985 172 T CA 0.007 62.029 62.100 -0.131 0.000 0.955 172 T CB 0.527 69.283 68.868 -0.186 0.000 0.930 172 T HN 0.466 nan 8.240 nan 0.000 0.451 173 I N 4.870 125.380 120.570 -0.099 0.000 2.359 173 I HA 0.370 4.540 4.170 -0.001 0.000 0.284 173 I C -0.381 175.736 176.117 0.000 0.000 1.018 173 I CA -0.591 60.650 61.300 -0.099 0.000 1.173 173 I CB 0.894 38.784 38.000 -0.184 0.000 1.326 173 I HN 0.339 nan 8.210 nan 0.000 0.462 174 L N 8.013 129.260 121.223 0.039 0.000 2.331 174 L HA 0.618 4.957 4.340 -0.001 0.000 0.275 174 L C -2.364 174.608 176.870 0.170 0.000 1.022 174 L CA -1.907 53.003 54.840 0.117 0.000 0.812 174 L CB 1.719 43.815 42.059 0.062 0.000 1.257 174 L HN 0.256 nan 8.230 nan 0.000 0.435 175 P HA 0.320 nan 4.420 nan 0.000 0.282 175 P C -1.027 176.311 177.300 0.064 0.000 1.259 175 P CA -0.456 62.637 63.100 -0.011 0.000 0.826 175 P CB 1.369 32.816 31.700 -0.421 0.000 1.064 176 T N 0.757 115.356 114.554 0.075 0.000 2.848 176 T HA 0.204 4.553 4.350 -0.001 0.000 0.285 176 T C -1.288 173.383 174.700 -0.048 0.000 0.995 176 T CA -0.119 61.959 62.100 -0.037 0.000 0.970 176 T CB 0.605 69.403 68.868 -0.116 0.000 0.976 176 T HN 0.324 nan 8.240 nan 0.000 0.441 177 W N 4.990 126.013 121.300 -0.461 0.000 2.581 177 W HA 0.315 4.975 4.660 -0.001 0.000 0.359 177 W C 0.388 176.588 176.519 -0.531 0.000 1.167 177 W CA -0.730 56.167 57.345 -0.747 0.000 1.517 177 W CB 0.033 29.067 29.460 -0.711 0.000 1.519 177 W HN 0.352 nan 8.180 nan 0.000 0.431 178 R N 7.635 127.733 120.500 -0.670 0.000 2.280 178 R HA 0.202 4.542 4.340 -0.001 0.000 0.326 178 R C -1.990 173.850 176.300 -0.767 0.000 1.080 178 R CA -1.448 54.276 56.100 -0.627 0.000 1.002 178 R CB 1.077 31.167 30.300 -0.350 0.000 1.136 178 R HN 0.216 nan 8.270 nan 0.000 0.509 179 P HA 0.132 nan 4.420 nan 0.000 0.227 179 P C -0.447 176.629 177.300 -0.374 0.000 1.801 179 P CA -0.216 62.351 63.100 -0.888 0.000 0.971 179 P CB 0.579 31.306 31.700 -1.622 0.000 1.653 180 D N 0.904 121.166 120.400 -0.230 0.000 2.084 180 D HA -0.095 4.544 4.640 -0.001 0.000 0.196 180 D C 2.036 178.322 176.300 -0.023 0.000 0.985 180 D CA 1.169 55.139 54.000 -0.050 0.000 0.826 180 D CB -0.078 40.706 40.800 -0.027 0.000 0.978 180 D HN 0.235 nan 8.370 nan 0.000 0.456 181 R N 0.869 121.266 120.500 -0.172 0.000 2.103 181 R HA -0.114 4.225 4.340 -0.001 0.000 0.242 181 R C 2.330 178.574 176.300 -0.093 0.000 1.142 181 R CA 1.368 57.308 56.100 -0.267 0.000 0.960 181 R CB -0.399 29.462 30.300 -0.732 0.000 0.858 181 R HN 0.103 nan 8.270 nan 0.000 0.439 182 A N 1.047 123.827 122.820 -0.066 0.000 1.908 182 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 182 A C 2.146 180.218 177.584 0.813 0.000 1.181 182 A CA 1.463 53.815 52.037 0.525 0.000 0.627 182 A CB -0.444 18.836 19.000 0.465 0.000 0.818 182 A HN 0.278 nan 8.150 nan 0.000 0.445 183 M N -0.361 119.555 119.600 0.525 0.000 2.200 183 M HA -0.044 4.436 4.480 -0.001 0.000 0.265 183 M C -0.300 176.224 176.300 0.374 0.000 1.066 183 M CA 0.792 56.398 55.300 0.510 0.000 1.127 183 M CB -0.210 32.629 32.600 0.399 0.000 1.379 183 M HN 0.256 nan 8.290 nan 0.000 0.420 184 N N 1.874 120.737 118.700 0.270 0.000 2.671 184 N HA 0.046 4.785 4.740 -0.001 0.000 0.274 184 N C 0.702 176.159 175.510 -0.088 0.000 1.188 184 N CA 0.071 53.187 53.050 0.111 0.000 1.065 184 N CB 0.680 39.232 38.487 0.108 0.000 1.415 184 N HN 0.154 nan 8.380 nan 0.000 0.511 185 V N -0.170 119.470 119.914 -0.458 0.000 3.141 185 V HA -0.115 4.004 4.120 -0.001 0.000 0.265 185 V C 1.068 176.863 176.094 -0.499 0.000 1.126 185 V CA 1.065 62.716 62.300 -1.082 0.000 1.141 185 V CB -0.195 30.878 31.823 -1.250 0.000 0.743 185 V HN 0.328 nan 8.190 nan 0.000 0.492 186 D N -0.560 119.703 120.400 -0.228 0.000 2.347 186 D HA 0.029 4.668 4.640 -0.001 0.000 0.213 186 D C 0.959 177.237 176.300 -0.035 0.000 0.985 186 D CA 0.447 54.379 54.000 -0.113 0.000 0.879 186 D CB 0.057 40.820 40.800 -0.061 0.000 0.919 186 D HN 0.330 nan 8.370 nan 0.000 0.526 187 K N 1.327 121.733 120.400 0.011 0.000 2.326 187 K HA 0.092 4.411 4.320 -0.001 0.000 0.275 187 K C 1.241 177.911 176.600 0.117 0.000 1.018 187 K CA -0.006 56.332 56.287 0.085 0.000 0.962 187 K CB 1.178 33.755 32.500 0.127 0.000 0.953 187 K HN 0.113 nan 8.250 nan 0.000 0.475 188 E N 1.285 121.554 120.200 0.114 0.000 2.065 188 E HA -0.195 4.154 4.350 -0.001 0.000 0.201 188 E C 1.450 178.125 176.600 0.125 0.000 1.016 188 E CA 1.761 58.226 56.400 0.109 0.000 0.818 188 E CB -0.048 29.719 29.700 0.112 0.000 0.749 188 E HN 0.809 nan 8.360 nan 0.000 0.453 189 G N -0.268 108.616 108.800 0.140 0.000 3.181 189 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.219 189 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.219 189 G C 0.635 175.628 174.900 0.156 0.000 1.182 189 G CA -0.363 44.813 45.100 0.126 0.000 0.791 189 G HN 0.263 nan 8.290 nan 0.000 0.537 190 W N 1.361 122.662 121.300 0.002 0.000 2.290 190 W HA -0.255 4.405 4.660 -0.001 0.000 0.323 190 W C 2.529 179.027 176.519 -0.034 0.000 1.260 190 W CA 1.999 59.343 57.345 -0.002 0.000 1.266 190 W CB -0.055 29.368 29.460 -0.062 0.000 1.149 190 W HN 0.211 nan 8.180 nan 0.000 0.482 191 R N 0.221 120.656 120.500 -0.108 0.000 2.070 191 R HA -0.205 4.135 4.340 -0.001 0.000 0.233 191 R C 2.283 178.413 176.300 -0.284 0.000 1.137 191 R CA 2.191 58.015 56.100 -0.460 0.000 0.945 191 R CB -0.689 29.419 30.300 -0.320 0.000 0.845 191 R HN 0.279 nan 8.270 nan 0.000 0.430 192 E N -0.732 119.412 120.200 -0.094 0.000 2.114 192 E HA -0.290 4.059 4.350 -0.001 0.000 0.199 192 E C 1.811 178.392 176.600 -0.032 0.000 1.008 192 E CA 1.771 58.155 56.400 -0.027 0.000 0.810 192 E CB -0.316 29.401 29.700 0.029 0.000 0.739 192 E HN 0.433 nan 8.360 nan 0.000 0.456 193 Y N 1.268 121.475 120.300 -0.155 0.000 2.133 193 Y HA -0.229 4.320 4.550 -0.001 0.000 0.287 193 Y C 2.290 178.081 175.900 -0.181 0.000 1.134 193 Y CA 1.253 59.277 58.100 -0.126 0.000 1.133 193 Y CB -0.252 38.140 38.460 -0.114 0.000 0.987 193 Y HN -0.196 nan 8.280 nan 0.000 0.502 194 V N 0.576 120.277 119.914 -0.355 0.000 2.392 194 V HA -0.312 3.808 4.120 -0.001 0.000 0.249 194 V C 2.082 178.064 176.094 -0.187 0.000 1.059 194 V CA 2.298 64.278 62.300 -0.533 0.000 1.051 194 V CB -0.662 30.548 31.823 -1.021 0.000 0.658 194 V HN 0.434 nan 8.190 nan 0.000 0.455 195 E N 0.060 120.199 120.200 -0.101 0.000 2.047 195 E HA -0.219 4.130 4.350 -0.001 0.000 0.191 195 E C 2.304 178.883 176.600 -0.036 0.000 0.987 195 E CA 1.204 57.605 56.400 0.002 0.000 0.799 195 E CB -0.164 29.556 29.700 0.033 0.000 0.752 195 E HN 0.581 nan 8.360 nan 0.000 0.449 196 K N 0.103 120.442 120.400 -0.101 0.000 2.103 196 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 196 K C 2.126 178.665 176.600 -0.101 0.000 1.048 196 K CA 1.145 57.362 56.287 -0.116 0.000 0.930 196 K CB -0.026 32.366 32.500 -0.180 0.000 0.716 196 K HN 0.095 nan 8.250 nan 0.000 0.444 197 M N -0.152 119.382 119.600 -0.110 0.000 2.132 197 M HA -0.067 4.413 4.480 -0.001 0.000 0.263 197 M C 2.346 178.797 176.300 0.253 0.000 1.065 197 M CA 1.550 56.911 55.300 0.102 0.000 1.122 197 M CB -1.022 31.709 32.600 0.217 0.000 1.365 197 M HN 0.332 nan 8.290 nan 0.000 0.411 198 G N -0.403 108.504 108.800 0.178 0.000 2.422 198 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.218 198 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.218 198 G C 1.488 176.457 174.900 0.115 0.000 1.140 198 G CA 0.470 45.681 45.100 0.185 0.000 0.775 198 G HN 0.486 nan 8.290 nan 0.000 0.545 199 E N 0.185 120.413 120.200 0.047 0.000 2.017 199 E HA -0.058 4.291 4.350 -0.001 0.000 0.193 199 E C 2.743 179.319 176.600 -0.040 0.000 0.997 199 E CA 0.582 56.985 56.400 0.005 0.000 0.804 199 E CB -0.113 29.577 29.700 -0.017 0.000 0.757 199 E HN 0.252 nan 8.360 nan 0.000 0.448 200 R N -0.381 120.042 120.500 -0.127 0.000 2.148 200 R HA -0.105 4.234 4.340 -0.001 0.000 0.227 200 R C 1.421 177.454 176.300 -0.446 0.000 1.103 200 R CA 1.084 56.989 56.100 -0.326 0.000 0.983 200 R CB 0.005 30.023 30.300 -0.470 0.000 0.874 200 R HN 0.340 nan 8.270 nan 0.000 0.451 201 Y N -0.889 119.473 120.300 0.102 0.000 2.444 201 Y HA 0.255 4.805 4.550 -0.001 0.000 0.249 201 Y C 1.001 176.968 175.900 0.112 0.000 1.134 201 Y CA 0.070 58.246 58.100 0.126 0.000 1.261 201 Y CB 1.122 39.678 38.460 0.160 0.000 1.143 201 Y HN 0.131 nan 8.280 nan 0.000 0.523 202 G N 1.730 110.637 108.800 0.178 0.000 2.462 202 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.283 202 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.283 202 G C -0.766 174.225 174.900 0.152 0.000 1.043 202 G CA -0.155 45.025 45.100 0.133 0.000 1.300 202 G HN 0.193 nan 8.290 nan 0.000 0.518 203 E N 0.217 120.509 120.200 0.153 0.000 2.375 203 E HA 0.240 4.590 4.350 -0.001 0.000 0.280 203 E C -1.333 175.339 176.600 0.120 0.000 0.972 203 E CA -0.917 55.575 56.400 0.154 0.000 0.782 203 E CB 1.282 31.112 29.700 0.217 0.000 1.229 203 E HN 0.187 nan 8.360 nan 0.000 0.439 204 D N 1.714 122.170 120.400 0.093 0.000 2.402 204 D HA 0.126 4.766 4.640 -0.001 0.000 0.235 204 D C 0.542 176.879 176.300 0.062 0.000 1.226 204 D CA 0.192 54.218 54.000 0.044 0.000 0.918 204 D CB 0.544 41.354 40.800 0.017 0.000 1.043 204 D HN 0.195 nan 8.370 nan 0.000 0.506 205 T N -0.518 114.068 114.554 0.054 0.000 3.113 205 T HA -0.090 4.260 4.350 -0.001 0.000 0.256 205 T C 1.795 176.458 174.700 -0.061 0.000 1.131 205 T CA 0.369 62.536 62.100 0.113 0.000 1.074 205 T CB 0.094 69.043 68.868 0.134 0.000 0.944 205 T HN 0.357 nan 8.240 nan 0.000 0.516 206 S N 1.690 117.118 115.700 -0.453 0.000 2.660 206 S HA 0.021 4.491 4.470 -0.001 0.000 0.228 206 S C 0.778 175.014 174.600 -0.607 0.000 0.966 206 S CA -0.366 57.079 58.200 -1.258 0.000 0.940 206 S CB -0.768 61.712 63.200 -1.200 0.000 0.773 206 S HN 0.543 nan 8.310 nan 0.000 0.535 207 T N -1.385 113.137 114.554 -0.054 0.000 2.886 207 T HA 0.532 4.881 4.350 -0.001 0.000 0.292 207 T C 0.672 175.698 174.700 0.543 0.000 1.012 207 T CA -0.916 61.298 62.100 0.189 0.000 0.982 207 T CB 1.557 70.480 68.868 0.092 0.000 1.018 207 T HN 0.034 nan 8.240 nan 0.000 0.451 208 L N 1.224 122.869 121.223 0.704 0.000 1.990 208 L HA -0.185 4.154 4.340 -0.001 0.000 0.213 208 L C 1.928 178.984 176.870 0.311 0.000 1.072 208 L CA 2.188 57.273 54.840 0.409 0.000 0.755 208 L CB -0.464 41.778 42.059 0.305 0.000 0.889 208 L HN 0.794 nan 8.230 nan 0.000 0.432 209 D N -0.637 119.908 120.400 0.243 0.000 2.158 209 D HA -0.180 4.459 4.640 -0.001 0.000 0.197 209 D C 1.984 178.408 176.300 0.206 0.000 0.995 209 D CA 1.375 55.485 54.000 0.183 0.000 0.846 209 D CB -0.299 40.578 40.800 0.130 0.000 0.941 209 D HN 0.479 nan 8.370 nan 0.000 0.456 210 G N -0.414 108.531 108.800 0.240 0.000 2.403 210 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.216 210 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.216 210 G C 1.272 176.385 174.900 0.355 0.000 1.154 210 G CA -0.019 45.228 45.100 0.245 0.000 0.784 210 G HN 0.144 nan 8.290 nan 0.000 0.538 211 F N 1.228 121.305 119.950 0.211 0.000 2.163 211 F HA 0.186 4.712 4.527 -0.001 0.000 0.297 211 F C 2.417 178.349 175.800 0.221 0.000 1.094 211 F CA 0.423 58.556 58.000 0.221 0.000 1.290 211 F CB -0.512 38.604 39.000 0.192 0.000 1.017 211 F HN 0.025 nan 8.300 nan 0.000 0.483 212 L N -0.097 121.276 121.223 0.250 0.000 1.994 212 L HA -0.273 4.066 4.340 -0.001 0.000 0.208 212 L C 2.402 179.377 176.870 0.175 0.000 1.071 212 L CA 1.388 56.310 54.840 0.136 0.000 0.745 212 L CB -0.896 41.242 42.059 0.132 0.000 0.892 212 L HN 0.084 nan 8.230 nan 0.000 0.431 213 N N 0.197 119.010 118.700 0.187 0.000 2.091 213 N HA -0.233 4.507 4.740 -0.001 0.000 0.193 213 N C 1.764 177.407 175.510 0.222 0.000 1.021 213 N CA 1.786 54.957 53.050 0.202 0.000 0.862 213 N CB -0.225 38.368 38.487 0.177 0.000 1.018 213 N HN 0.382 nan 8.380 nan 0.000 0.429 214 A N 0.843 123.796 122.820 0.221 0.000 1.930 214 A HA -0.004 4.316 4.320 -0.001 0.000 0.217 214 A C 2.414 179.989 177.584 -0.015 0.000 1.175 214 A CA 0.732 52.877 52.037 0.180 0.000 0.627 214 A CB -0.501 18.716 19.000 0.361 0.000 0.815 214 A HN 0.193 nan 8.150 nan 0.000 0.443 215 L N -1.732 119.526 121.223 0.058 0.000 2.109 215 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 215 L C 2.542 179.514 176.870 0.170 0.000 1.086 215 L CA 1.076 55.992 54.840 0.127 0.000 0.760 215 L CB -0.436 41.737 42.059 0.189 0.000 0.910 215 L HN 0.786 nan 8.230 nan 0.000 0.437 216 W N 1.717 123.006 121.300 -0.017 0.000 2.388 216 W HA -0.177 4.482 4.660 -0.001 0.000 0.294 216 W C 2.049 178.508 176.519 -0.100 0.000 1.212 216 W CA 1.257 58.555 57.345 -0.078 0.000 1.271 216 W CB 0.067 29.481 29.460 -0.076 0.000 1.126 216 W HN 0.101 nan 8.180 nan 0.000 0.535 217 K N 0.237 120.551 120.400 -0.144 0.000 2.097 217 K HA -0.170 4.150 4.320 -0.001 0.000 0.205 217 K C 2.414 178.831 176.600 -0.305 0.000 1.050 217 K CA 1.608 57.765 56.287 -0.217 0.000 0.938 217 K CB -0.483 31.994 32.500 -0.038 0.000 0.718 217 K HN -0.034 nan 8.250 nan 0.000 0.442 218 S N 0.617 116.005 115.700 -0.519 0.000 2.368 218 S HA -0.215 4.254 4.470 -0.001 0.000 0.225 218 S C 2.058 176.699 174.600 0.068 0.000 1.030 218 S CA 1.201 59.246 58.200 -0.259 0.000 0.999 218 S CB -0.270 62.870 63.200 -0.101 0.000 0.844 218 S HN 0.358 nan 8.310 nan 0.000 0.459 219 H N 1.079 119.887 119.070 -0.436 0.000 2.389 219 H HA 0.130 4.685 4.556 -0.001 0.000 0.299 219 H C 2.073 177.067 175.328 -0.557 0.000 1.081 219 H CA 1.915 57.442 56.048 -0.869 0.000 1.345 219 H CB -0.366 28.620 29.762 -1.292 0.000 1.393 219 H HN 0.607 nan 8.280 nan 0.000 0.520 220 E N -0.945 118.949 120.200 -0.509 0.000 2.150 220 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 220 E C 2.068 178.666 176.600 -0.002 0.000 0.985 220 E CA 0.736 56.900 56.400 -0.392 0.000 0.814 220 E CB -0.115 29.269 29.700 -0.527 0.000 0.752 220 E HN 0.662 nan 8.360 nan 0.000 0.466 221 H N -0.662 118.422 119.070 0.023 0.000 2.319 221 H HA -0.172 4.383 4.556 -0.001 0.000 0.299 221 H C 1.732 177.217 175.328 0.260 0.000 1.092 221 H CA 1.603 57.758 56.048 0.178 0.000 1.302 221 H CB 0.022 29.979 29.762 0.325 0.000 1.373 221 H HN 0.085 nan 8.280 nan 0.000 0.497 222 F N 1.129 121.324 119.950 0.407 0.000 2.146 222 F HA -0.066 4.460 4.527 -0.001 0.000 0.298 222 F C 2.408 178.417 175.800 0.349 0.000 1.096 222 F CA 1.260 59.486 58.000 0.376 0.000 1.275 222 F CB -0.180 38.993 39.000 0.288 0.000 1.008 222 F HN 0.098 nan 8.300 nan 0.000 0.480 223 K N 0.256 120.984 120.400 0.547 0.000 2.044 223 K HA -0.238 4.082 4.320 -0.001 0.000 0.210 223 K C 1.700 178.412 176.600 0.185 0.000 1.049 223 K CA 2.016 58.556 56.287 0.422 0.000 0.927 223 K CB -0.421 32.181 32.500 0.169 0.000 0.713 223 K HN 0.336 nan 8.250 nan 0.000 0.443 224 E N -0.193 120.038 120.200 0.051 0.000 2.472 224 E HA -0.128 4.221 4.350 -0.001 0.000 0.200 224 E C 0.486 176.909 176.600 -0.295 0.000 1.046 224 E CA 0.697 57.008 56.400 -0.148 0.000 0.871 224 E CB -0.005 29.534 29.700 -0.269 0.000 0.806 224 E HN 0.479 nan 8.360 nan 0.000 0.533 225 H N -1.112 117.977 119.070 0.032 0.000 2.486 225 H HA 0.245 4.801 4.556 -0.001 0.000 0.284 225 H C 0.802 176.142 175.328 0.020 0.000 1.103 225 H CA 0.203 56.248 56.048 -0.004 0.000 1.089 225 H CB 1.052 30.769 29.762 -0.075 0.000 1.603 225 H HN 0.203 nan 8.280 nan 0.000 0.557 226 G N 0.838 109.706 108.800 0.113 0.000 2.160 226 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.251 226 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.251 226 G C 0.459 175.405 174.900 0.078 0.000 1.008 226 G CA 0.260 45.419 45.100 0.098 0.000 0.724 226 G HN 0.554 nan 8.290 nan 0.000 0.514 227 C N 0.225 119.565 119.300 0.065 0.000 2.593 227 C HA 0.629 5.088 4.460 -0.001 0.000 0.409 227 C C 1.346 176.015 174.990 -0.535 0.000 1.304 227 C CA 0.384 59.306 59.018 -0.160 0.000 2.007 227 C CB 0.732 28.419 27.740 -0.088 0.000 2.614 227 C HN 0.773 nan 8.230 nan 0.000 0.585 228 V N 5.170 124.677 119.914 -0.679 0.000 2.967 228 V HA 0.577 4.696 4.120 -0.001 0.000 0.364 228 V C 0.419 176.097 176.094 -0.693 0.000 1.373 228 V CA 0.577 62.409 62.300 -0.779 0.000 1.193 228 V CB -0.865 30.878 31.823 -0.133 0.000 1.236 228 V HN 1.243 nan 8.190 nan 0.000 0.582 229 A N 0.419 122.669 122.820 -0.950 0.000 2.590 229 A HA 0.795 5.114 4.320 -0.001 0.000 0.294 229 A C -0.542 176.952 177.584 -0.149 0.000 1.046 229 A CA 0.027 51.914 52.037 -0.250 0.000 0.684 229 A CB 1.435 20.422 19.000 -0.021 0.000 1.279 229 A HN 0.594 nan 8.150 nan 0.000 0.415 230 S N 0.937 116.695 115.700 0.097 0.000 2.500 230 S HA 0.748 5.217 4.470 -0.001 0.000 0.301 230 S C -1.242 173.208 174.600 -0.250 0.000 1.092 230 S CA -0.603 57.602 58.200 0.008 0.000 1.030 230 S CB 1.951 65.325 63.200 0.291 0.000 1.031 230 S HN 0.715 nan 8.310 nan 0.000 0.483 231 D N 0.672 120.807 120.400 -0.441 0.000 2.256 231 D HA 0.446 5.086 4.640 -0.001 0.000 0.246 231 D C -1.309 174.637 176.300 -0.589 0.000 1.042 231 D CA -0.198 53.604 54.000 -0.330 0.000 0.841 231 D CB 1.171 41.893 40.800 -0.130 0.000 1.223 231 D HN 0.780 nan 8.370 nan 0.000 0.470 232 H N 0.211 119.291 119.070 0.017 0.000 2.759 232 H HA 0.634 5.189 4.556 -0.001 0.000 0.354 232 H C -0.669 174.681 175.328 0.038 0.000 1.074 232 H CA -0.931 55.114 56.048 -0.005 0.000 1.226 232 H CB 1.966 31.728 29.762 0.001 0.000 1.648 232 H HN 0.345 nan 8.280 nan 0.000 0.529 233 A N 4.372 127.288 122.820 0.160 0.000 2.258 233 A HA 0.660 4.979 4.320 -0.001 0.000 0.316 233 A C -0.967 176.717 177.584 0.166 0.000 1.279 233 A CA -0.489 51.649 52.037 0.167 0.000 0.876 233 A CB 0.064 19.155 19.000 0.151 0.000 1.170 233 A HN 0.605 nan 8.150 nan 0.000 0.520 234 L N 2.946 124.273 121.223 0.174 0.000 2.431 234 L HA 0.375 4.714 4.340 -0.001 0.000 0.266 234 L C 0.619 177.588 176.870 0.165 0.000 0.978 234 L CA -0.689 54.231 54.840 0.134 0.000 0.822 234 L CB 1.929 44.028 42.059 0.066 0.000 1.310 234 L HN 0.730 nan 8.230 nan 0.000 0.409 235 L N 1.031 122.340 121.223 0.144 0.000 2.071 235 L HA 0.228 4.567 4.340 -0.001 0.000 0.201 235 L C 0.697 177.631 176.870 0.106 0.000 1.076 235 L CA 1.733 56.663 54.840 0.151 0.000 0.755 235 L CB 0.170 42.310 42.059 0.135 0.000 0.915 235 L HN 0.546 nan 8.230 nan 0.000 0.445 236 E N 0.781 121.025 120.200 0.073 0.000 2.346 236 E HA 0.278 4.627 4.350 -0.001 0.000 0.239 236 E C -2.328 174.289 176.600 0.029 0.000 0.943 236 E CA -2.149 54.274 56.400 0.038 0.000 0.751 236 E CB 1.004 30.726 29.700 0.037 0.000 1.241 236 E HN 0.147 nan 8.360 nan 0.000 0.423 237 P HA -0.039 nan 4.420 nan 0.000 0.258 237 P C -0.549 176.756 177.300 0.009 0.000 1.187 237 P CA 0.401 63.490 63.100 -0.018 0.000 0.767 237 P CB 0.431 32.102 31.700 -0.049 0.000 0.770 238 S N 3.223 118.932 115.700 0.015 0.000 2.539 238 S HA 0.377 4.847 4.470 -0.001 0.000 0.235 238 S C -0.713 173.862 174.600 -0.042 0.000 1.326 238 S CA -0.534 57.712 58.200 0.077 0.000 1.183 238 S CB 0.100 63.394 63.200 0.157 0.000 1.073 238 S HN 0.044 nan 8.310 nan 0.000 0.480 239 V N 7.112 127.026 119.914 0.001 0.000 2.357 239 V HA 0.596 4.716 4.120 -0.001 0.000 0.284 239 V C -0.519 175.588 176.094 0.021 0.000 1.018 239 V CA -0.471 61.791 62.300 -0.064 0.000 0.841 239 V CB 0.403 32.321 31.823 0.158 0.000 0.991 239 V HN 0.832 nan 8.190 nan 0.000 0.437 240 Y N 2.944 123.205 120.300 -0.064 0.000 3.257 240 Y HA 0.670 5.219 4.550 -0.001 0.000 0.292 240 Y C -0.897 174.559 175.900 -0.739 0.000 1.790 240 Y CA -1.908 55.975 58.100 -0.361 0.000 1.007 240 Y CB 0.796 39.164 38.460 -0.153 0.000 1.436 240 Y HN 0.364 nan 8.280 nan 0.000 0.592 241 Y N 1.268 121.304 120.300 -0.439 0.000 2.434 241 Y HA 0.640 5.190 4.550 -0.001 0.000 0.341 241 Y C -1.316 174.592 175.900 0.014 0.000 0.965 241 Y CA -1.047 56.845 58.100 -0.347 0.000 1.205 241 Y CB 0.944 39.257 38.460 -0.245 0.000 1.121 241 Y HN 0.386 nan 8.280 nan 0.000 0.507 242 V N 6.526 126.350 119.914 -0.151 0.000 2.326 242 V HA 0.152 4.271 4.120 -0.001 0.000 0.281 242 V C -0.480 175.619 176.094 0.009 0.000 1.015 242 V CA -1.146 61.171 62.300 0.028 0.000 0.823 242 V CB 0.975 32.871 31.823 0.121 0.000 1.009 242 V HN 0.712 nan 8.190 nan 0.000 0.436 243 D N 3.467 123.843 120.400 -0.040 0.000 2.629 243 D HA -0.091 4.549 4.640 -0.001 0.000 0.228 243 D C 1.107 177.300 176.300 -0.178 0.000 1.127 243 D CA 0.538 54.510 54.000 -0.046 0.000 0.855 243 D CB 1.344 42.146 40.800 0.004 0.000 1.180 243 D HN 0.688 nan 8.370 nan 0.000 0.484 244 E N 1.590 121.717 120.200 -0.121 0.000 2.150 244 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 244 E C 1.172 177.643 176.600 -0.214 0.000 0.985 244 E CA 0.521 56.760 56.400 -0.268 0.000 0.814 244 E CB 0.251 29.940 29.700 -0.017 0.000 0.752 244 E HN 0.305 nan 8.360 nan 0.000 0.466 245 N N 0.647 119.292 118.700 -0.092 0.000 2.166 245 N HA -0.175 4.564 4.740 -0.001 0.000 0.186 245 N C 1.832 177.311 175.510 -0.052 0.000 1.019 245 N CA 0.883 53.906 53.050 -0.045 0.000 0.856 245 N CB -0.283 38.198 38.487 -0.010 0.000 0.993 245 N HN 0.035 nan 8.380 nan 0.000 0.426 246 R N 1.273 121.728 120.500 -0.075 0.000 2.073 246 R HA 0.136 4.475 4.340 -0.001 0.000 0.229 246 R C 1.935 178.187 176.300 -0.079 0.000 1.120 246 R CA 1.408 57.479 56.100 -0.049 0.000 0.967 246 R CB -0.886 29.397 30.300 -0.029 0.000 0.862 246 R HN 0.171 nan 8.270 nan 0.000 0.436 247 A N 0.609 123.269 122.820 -0.266 0.000 1.933 247 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 247 A C 2.164 179.711 177.584 -0.062 0.000 1.175 247 A CA 1.494 53.304 52.037 -0.378 0.000 0.628 247 A CB -0.419 17.764 19.000 -1.362 0.000 0.814 247 A HN 0.338 nan 8.150 nan 0.000 0.444 248 R N -0.602 119.857 120.500 -0.067 0.000 2.075 248 R HA -0.039 4.300 4.340 -0.001 0.000 0.232 248 R C 2.528 178.913 176.300 0.142 0.000 1.126 248 R CA 1.106 57.266 56.100 0.099 0.000 0.963 248 R CB -0.469 29.860 30.300 0.049 0.000 0.858 248 R HN 0.512 nan 8.270 nan 0.000 0.435 249 A N 0.873 123.738 122.820 0.075 0.000 1.858 249 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 249 A C 2.380 180.024 177.584 0.100 0.000 1.190 249 A CA 1.521 53.601 52.037 0.070 0.000 0.617 249 A CB -0.723 18.301 19.000 0.040 0.000 0.827 249 A HN 0.110 nan 8.150 nan 0.000 0.443 250 V N -0.185 119.803 119.914 0.123 0.000 2.332 250 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 250 V C 2.551 178.719 176.094 0.124 0.000 1.055 250 V CA 2.609 64.974 62.300 0.108 0.000 1.038 250 V CB -1.023 30.895 31.823 0.157 0.000 0.651 250 V HN 0.860 nan 8.190 nan 0.000 0.450 251 H N 0.653 119.841 119.070 0.197 0.000 2.387 251 H HA -0.146 4.409 4.556 -0.001 0.000 0.299 251 H C 2.229 177.771 175.328 0.357 0.000 1.090 251 H CA 2.244 58.485 56.048 0.321 0.000 1.332 251 H CB -0.047 30.069 29.762 0.589 0.000 1.386 251 H HN 0.550 nan 8.280 nan 0.000 0.516 252 E N 0.159 120.421 120.200 0.103 0.000 2.107 252 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 252 E C 2.182 178.842 176.600 0.100 0.000 0.982 252 E CA 0.648 57.062 56.400 0.025 0.000 0.809 252 E CB 0.107 29.811 29.700 0.007 0.000 0.756 252 E HN 0.467 nan 8.360 nan 0.000 0.459 253 K N 0.698 121.142 120.400 0.074 0.000 2.063 253 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 253 K C 2.202 178.829 176.600 0.045 0.000 1.048 253 K CA 1.159 57.473 56.287 0.045 0.000 0.928 253 K CB -0.179 32.328 32.500 0.013 0.000 0.713 253 K HN 0.041 nan 8.250 nan 0.000 0.442 254 A N 0.485 123.318 122.820 0.021 0.000 2.070 254 A HA -0.127 4.193 4.320 -0.001 0.000 0.220 254 A C 1.679 179.308 177.584 0.075 0.000 1.159 254 A CA 1.118 53.124 52.037 -0.051 0.000 0.656 254 A CB -0.570 18.216 19.000 -0.357 0.000 0.800 254 A HN 0.224 nan 8.150 nan 0.000 0.453 255 F N 0.794 120.799 119.950 0.092 0.000 2.802 255 F HA 0.040 4.567 4.527 -0.001 0.000 0.300 255 F C 0.594 176.415 175.800 0.036 0.000 1.168 255 F CA 0.957 58.997 58.000 0.068 0.000 1.433 255 F CB 0.278 39.261 39.000 -0.027 0.000 1.115 255 F HN 0.120 nan 8.300 nan 0.000 0.582 256 S N -0.760 115.025 115.700 0.141 0.000 2.539 256 S HA 0.392 4.861 4.470 -0.001 0.000 0.235 256 S C 0.851 175.477 174.600 0.044 0.000 1.326 256 S CA -0.566 57.686 58.200 0.088 0.000 1.183 256 S CB 0.713 63.959 63.200 0.078 0.000 1.073 256 S HN 0.292 nan 8.310 nan 0.000 0.480 257 G N 2.078 110.897 108.800 0.032 0.000 2.436 257 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.329 257 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.329 257 G C 0.152 175.054 174.900 0.003 0.000 0.691 257 G CA 0.477 45.585 45.100 0.014 0.000 0.707 257 G HN 0.776 nan 8.290 nan 0.000 0.529 258 E N 0.214 120.412 120.200 -0.002 0.000 2.324 258 E HA 0.090 4.440 4.350 -0.001 0.000 0.271 258 E C 0.342 176.926 176.600 -0.027 0.000 1.028 258 E CA -0.080 56.314 56.400 -0.010 0.000 0.890 258 E CB 0.624 30.319 29.700 -0.009 0.000 1.004 258 E HN 0.300 nan 8.360 nan 0.000 0.431 259 K N 4.239 124.627 120.400 -0.020 0.000 2.351 259 K HA 0.099 4.418 4.320 -0.001 0.000 0.287 259 K C 0.003 176.583 176.600 -0.032 0.000 1.068 259 K CA 0.009 56.281 56.287 -0.026 0.000 0.998 259 K CB 0.106 32.597 32.500 -0.014 0.000 0.968 259 K HN 0.273 nan 8.250 nan 0.000 0.464 260 L N 2.325 123.516 121.223 -0.054 0.000 2.436 260 L HA 0.138 4.477 4.340 -0.001 0.000 0.265 260 L C 0.858 177.708 176.870 -0.033 0.000 1.168 260 L CA -0.505 54.303 54.840 -0.053 0.000 0.815 260 L CB 0.369 42.370 42.059 -0.096 0.000 1.109 260 L HN 0.522 nan 8.230 nan 0.000 0.462 261 T N 0.081 114.625 114.554 -0.016 0.000 2.860 261 T HA -0.031 4.318 4.350 -0.001 0.000 0.299 261 T C 0.846 175.548 174.700 0.003 0.000 1.045 261 T CA -0.391 61.707 62.100 -0.003 0.000 1.071 261 T CB 1.168 70.040 68.868 0.006 0.000 0.985 261 T HN 0.577 nan 8.240 nan 0.000 0.537 262 Q N 0.879 120.687 119.800 0.012 0.000 2.135 262 Q HA -0.173 4.166 4.340 -0.001 0.000 0.204 262 Q C 1.590 177.619 176.000 0.048 0.000 0.981 262 Q CA 1.945 57.764 55.803 0.026 0.000 0.856 262 Q CB -0.315 28.441 28.738 0.030 0.000 0.902 262 Q HN 0.647 nan 8.270 nan 0.000 0.425 263 D N -0.145 120.281 120.400 0.045 0.000 2.144 263 D HA -0.156 4.484 4.640 -0.001 0.000 0.200 263 D C 1.565 177.919 176.300 0.090 0.000 0.978 263 D CA 1.202 55.242 54.000 0.066 0.000 0.833 263 D CB -0.162 40.659 40.800 0.035 0.000 0.961 263 D HN 0.506 nan 8.370 nan 0.000 0.470 264 E N 0.446 120.679 120.200 0.055 0.000 2.047 264 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 264 E C 2.416 179.055 176.600 0.064 0.000 0.987 264 E CA 0.445 56.876 56.400 0.053 0.000 0.799 264 E CB -0.032 29.674 29.700 0.010 0.000 0.752 264 E HN 0.275 nan 8.360 nan 0.000 0.449 265 I N 1.741 122.327 120.570 0.026 0.000 2.127 265 I HA -0.311 3.858 4.170 -0.001 0.000 0.241 265 I C 2.065 178.240 176.117 0.096 0.000 1.075 265 I CA 0.907 62.218 61.300 0.018 0.000 1.334 265 I CB -0.451 37.542 38.000 -0.012 0.000 1.040 265 I HN 0.095 nan 8.210 nan 0.000 0.405 266 N N 1.114 119.883 118.700 0.114 0.000 2.036 266 N HA -0.213 4.526 4.740 -0.001 0.000 0.195 266 N C 1.473 177.070 175.510 0.145 0.000 1.037 266 N CA 1.799 54.944 53.050 0.157 0.000 0.855 266 N CB -0.733 37.910 38.487 0.260 0.000 1.033 266 N HN 0.337 nan 8.380 nan 0.000 0.423 267 D N -0.300 120.232 120.400 0.220 0.000 2.149 267 D HA -0.157 4.483 4.640 -0.001 0.000 0.198 267 D C 1.836 178.200 176.300 0.106 0.000 0.990 267 D CA 0.726 54.836 54.000 0.184 0.000 0.839 267 D CB -0.485 40.437 40.800 0.204 0.000 0.948 267 D HN 0.371 nan 8.370 nan 0.000 0.460 268 Y N 1.291 121.602 120.300 0.018 0.000 2.293 268 Y HA -0.116 4.433 4.550 -0.001 0.000 0.291 268 Y C 2.005 177.933 175.900 0.047 0.000 1.137 268 Y CA 1.365 59.481 58.100 0.028 0.000 1.202 268 Y CB 0.218 38.669 38.460 -0.016 0.000 0.990 268 Y HN -0.145 nan 8.280 nan 0.000 0.537 269 K N -0.492 119.987 120.400 0.132 0.000 2.062 269 K HA -0.071 4.248 4.320 -0.001 0.000 0.205 269 K C 2.340 178.882 176.600 -0.097 0.000 1.051 269 K CA 0.896 57.208 56.287 0.041 0.000 0.941 269 K CB -0.312 32.219 32.500 0.053 0.000 0.719 269 K HN 0.318 nan 8.250 nan 0.000 0.440 270 A N 1.050 123.762 122.820 -0.181 0.000 1.908 270 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 270 A C 1.988 179.452 177.584 -0.200 0.000 1.181 270 A CA 1.325 53.173 52.037 -0.314 0.000 0.627 270 A CB -0.669 17.867 19.000 -0.773 0.000 0.818 270 A HN 0.343 nan 8.150 nan 0.000 0.445 271 F N -0.175 119.591 119.950 -0.308 0.000 2.113 271 F HA -0.141 4.386 4.527 -0.001 0.000 0.297 271 F C 2.254 177.825 175.800 -0.381 0.000 1.103 271 F CA 1.802 59.615 58.000 -0.311 0.000 1.248 271 F CB -0.159 38.645 39.000 -0.326 0.000 0.999 271 F HN 0.080 nan 8.300 nan 0.000 0.475 272 M N -0.575 118.789 119.600 -0.393 0.000 2.149 272 M HA -0.221 4.259 4.480 -0.001 0.000 0.261 272 M C 2.107 177.752 176.300 -1.092 0.000 1.064 272 M CA 1.359 56.197 55.300 -0.769 0.000 1.102 272 M CB -1.190 31.084 32.600 -0.544 0.000 1.369 272 M HN 0.230 nan 8.290 nan 0.000 0.408 273 M N -0.438 118.858 119.600 -0.507 0.000 2.132 273 M HA -0.085 4.395 4.480 -0.001 0.000 0.263 273 M C 2.296 178.594 176.300 -0.003 0.000 1.065 273 M CA 1.185 56.360 55.300 -0.209 0.000 1.122 273 M CB -1.133 31.423 32.600 -0.072 0.000 1.365 273 M HN 0.055 nan 8.290 nan 0.000 0.411 274 V N -0.293 119.590 119.914 -0.052 0.000 2.407 274 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 274 V C 2.234 178.298 176.094 -0.049 0.000 1.055 274 V CA 1.530 63.879 62.300 0.081 0.000 1.049 274 V CB -0.676 31.114 31.823 -0.055 0.000 0.662 274 V HN 0.508 nan 8.190 nan 0.000 0.455 275 Q N -1.056 118.521 119.800 -0.370 0.000 2.230 275 Q HA -0.045 4.294 4.340 -0.001 0.000 0.202 275 Q C 2.062 178.063 176.000 0.002 0.000 0.963 275 Q CA 1.386 57.014 55.803 -0.293 0.000 0.866 275 Q CB -0.132 28.327 28.738 -0.465 0.000 0.931 275 Q HN 0.698 nan 8.270 nan 0.000 0.452 276 F N -1.019 118.974 119.950 0.072 0.000 2.234 276 F HA -0.080 4.446 4.527 -0.001 0.000 0.299 276 F C 2.190 178.045 175.800 0.091 0.000 1.087 276 F CA 0.323 58.447 58.000 0.206 0.000 1.340 276 F CB -0.183 38.948 39.000 0.219 0.000 1.031 276 F HN 0.213 nan 8.300 nan 0.000 0.500 277 G N 0.496 109.333 108.800 0.062 0.000 2.404 277 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.215 277 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.215 277 G C 1.618 176.388 174.900 -0.217 0.000 1.174 277 G CA 0.421 45.185 45.100 -0.560 0.000 0.780 277 G HN 0.201 nan 8.290 nan 0.000 0.537 278 K N -0.229 120.249 120.400 0.130 0.000 2.009 278 K HA -0.045 4.275 4.320 -0.001 0.000 0.210 278 K C 2.669 179.288 176.600 0.030 0.000 1.049 278 K CA 1.506 57.871 56.287 0.130 0.000 0.929 278 K CB -0.318 32.204 32.500 0.038 0.000 0.714 278 K HN 0.266 nan 8.250 nan 0.000 0.440 279 M N 0.937 120.580 119.600 0.072 0.000 2.149 279 M HA -0.189 4.290 4.480 -0.001 0.000 0.261 279 M C 1.494 177.693 176.300 -0.169 0.000 1.064 279 M CA 1.418 56.758 55.300 0.065 0.000 1.102 279 M CB -0.395 32.344 32.600 0.232 0.000 1.369 279 M HN 0.126 nan 8.290 nan 0.000 0.408 280 N N -0.152 118.530 118.700 -0.031 0.000 2.354 280 N HA -0.088 4.651 4.740 -0.001 0.000 0.179 280 N C 1.555 177.006 175.510 -0.098 0.000 1.021 280 N CA 0.787 53.800 53.050 -0.062 0.000 0.887 280 N CB -0.210 38.365 38.487 0.147 0.000 0.974 280 N HN 0.434 nan 8.380 nan 0.000 0.437 281 Q N 0.714 120.478 119.800 -0.060 0.000 2.050 281 Q HA -0.074 4.265 4.340 -0.001 0.000 0.202 281 Q C 1.207 177.175 176.000 -0.053 0.000 0.980 281 Q CA 1.066 56.858 55.803 -0.017 0.000 0.840 281 Q CB 0.061 28.828 28.738 0.048 0.000 0.898 281 Q HN 0.437 nan 8.270 nan 0.000 0.424 282 E N -0.817 119.330 120.200 -0.088 0.000 2.333 282 E HA -0.109 4.241 4.350 -0.001 0.000 0.198 282 E C 1.056 177.577 176.600 -0.131 0.000 1.007 282 E CA 1.067 57.421 56.400 -0.077 0.000 0.845 282 E CB 0.196 29.885 29.700 -0.018 0.000 0.766 282 E HN 0.269 nan 8.360 nan 0.000 0.507 283 T N 0.149 114.540 114.554 -0.271 0.000 3.003 283 T HA 0.040 4.389 4.350 -0.001 0.000 0.261 283 T C 0.001 174.662 174.700 -0.064 0.000 1.003 283 T CA -0.341 61.570 62.100 -0.315 0.000 0.917 283 T CB 0.351 68.675 68.868 -0.906 0.000 1.084 283 T HN 0.059 nan 8.240 nan 0.000 0.522 284 N N 1.291 119.984 118.700 -0.012 0.000 2.727 284 N HA -0.121 4.618 4.740 -0.001 0.000 0.251 284 N C -1.171 174.513 175.510 0.290 0.000 1.040 284 N CA 0.539 53.653 53.050 0.108 0.000 0.712 284 N CB -1.157 37.385 38.487 0.091 0.000 0.912 284 N HN 0.433 nan 8.380 nan 0.000 0.545 285 W N -0.033 121.287 121.300 0.034 0.000 2.375 285 W HA 0.487 5.147 4.660 -0.001 0.000 0.336 285 W C 0.647 177.176 176.519 0.017 0.000 1.160 285 W CA -0.679 56.695 57.345 0.047 0.000 1.266 285 W CB 0.604 30.124 29.460 0.099 0.000 1.195 285 W HN -0.186 nan 8.180 nan 0.000 0.599 286 V N 2.593 122.619 119.914 0.187 0.000 2.555 286 V HA 0.156 4.276 4.120 -0.001 0.000 0.286 286 V C 0.301 176.497 176.094 0.171 0.000 1.044 286 V CA -0.061 62.270 62.300 0.051 0.000 1.026 286 V CB 0.373 32.068 31.823 -0.213 0.000 0.981 286 V HN 0.433 nan 8.190 nan 0.000 0.480 287 T N 6.125 120.779 114.554 0.166 0.000 2.781 287 T HA 0.315 4.665 4.350 -0.001 0.000 0.305 287 T C -0.133 174.679 174.700 0.185 0.000 1.001 287 T CA -0.293 61.947 62.100 0.233 0.000 0.950 287 T CB 0.350 69.381 68.868 0.271 0.000 0.955 287 T HN 0.698 nan 8.240 nan 0.000 0.471 288 Q N 2.844 122.745 119.800 0.169 0.000 2.243 288 Q HA 0.521 4.860 4.340 -0.001 0.000 0.252 288 Q C -0.647 175.424 176.000 0.117 0.000 0.909 288 Q CA -0.446 55.447 55.803 0.151 0.000 0.922 288 Q CB 1.530 30.389 28.738 0.202 0.000 1.215 288 Q HN 0.530 nan 8.270 nan 0.000 0.427 289 L N 3.209 124.459 121.223 0.044 0.000 2.343 289 L HA 0.378 4.717 4.340 -0.001 0.000 0.278 289 L C -0.893 175.916 176.870 -0.100 0.000 0.996 289 L CA -0.665 54.180 54.840 0.008 0.000 0.831 289 L CB 1.076 43.107 42.059 -0.046 0.000 1.232 289 L HN 0.649 nan 8.230 nan 0.000 0.413 290 H N 3.917 122.920 119.070 -0.112 0.000 2.685 290 H HA 0.438 4.993 4.556 -0.001 0.000 0.286 290 H C -0.246 175.034 175.328 -0.080 0.000 1.102 290 H CA -0.115 55.687 56.048 -0.410 0.000 1.254 290 H CB 0.802 30.028 29.762 -0.894 0.000 1.397 290 H HN 0.405 nan 8.280 nan 0.000 0.473 291 I N 2.107 122.779 120.570 0.170 0.000 2.396 291 I HA 0.301 4.470 4.170 -0.001 0.000 0.292 291 I C 1.055 177.484 176.117 0.520 0.000 0.999 291 I CA 0.030 61.503 61.300 0.287 0.000 1.310 291 I CB 1.547 39.651 38.000 0.173 0.000 1.404 291 I HN 0.918 nan 8.210 nan 0.000 0.496 292 G N 4.275 113.319 108.800 0.406 0.000 2.148 292 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.203 292 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.203 292 G C 0.139 175.235 174.900 0.326 0.000 0.993 292 G CA -0.167 45.146 45.100 0.355 0.000 0.661 292 G HN 0.936 nan 8.290 nan 0.000 0.518 293 A N 0.638 123.695 122.820 0.396 0.000 2.279 293 A HA 0.715 5.035 4.320 -0.001 0.000 0.306 293 A C 0.406 178.136 177.584 0.244 0.000 1.300 293 A CA -0.270 51.963 52.037 0.326 0.000 0.925 293 A CB 0.503 19.816 19.000 0.523 0.000 1.152 293 A HN 0.845 nan 8.150 nan 0.000 0.544 294 L N 4.078 125.397 121.223 0.160 0.000 2.278 294 L HA 0.330 4.669 4.340 -0.001 0.000 0.287 294 L C 0.219 177.193 176.870 0.173 0.000 1.072 294 L CA -0.144 54.785 54.840 0.149 0.000 0.819 294 L CB 0.485 42.605 42.059 0.102 0.000 1.176 294 L HN 0.794 nan 8.230 nan 0.000 0.435 295 R N 3.314 123.918 120.500 0.173 0.000 2.664 295 R HA 0.333 4.672 4.340 -0.001 0.000 0.286 295 R C -0.611 175.759 176.300 0.117 0.000 0.967 295 R CA -0.884 55.321 56.100 0.176 0.000 0.933 295 R CB 1.109 31.509 30.300 0.167 0.000 1.146 295 R HN 0.586 nan 8.270 nan 0.000 0.468 296 D N 0.565 121.049 120.400 0.141 0.000 2.772 296 D HA -0.244 4.395 4.640 -0.001 0.000 0.233 296 D C 0.097 176.436 176.300 0.066 0.000 1.143 296 D CA 0.872 54.915 54.000 0.070 0.000 0.700 296 D CB -1.599 39.054 40.800 -0.245 0.000 1.076 296 D HN 0.660 nan 8.370 nan 0.000 0.430 297 Y N 0.439 120.751 120.300 0.020 0.000 2.200 297 Y HA -0.076 4.473 4.550 -0.001 0.000 0.290 297 Y C 1.500 177.413 175.900 0.021 0.000 1.137 297 Y CA 1.397 59.502 58.100 0.009 0.000 1.163 297 Y CB 0.211 38.680 38.460 0.015 0.000 0.988 297 Y HN 0.049 nan 8.280 nan 0.000 0.518 298 R N 1.594 122.218 120.500 0.206 0.000 2.272 298 R HA 0.011 4.351 4.340 -0.001 0.000 0.334 298 R C 0.491 176.863 176.300 0.120 0.000 1.117 298 R CA 0.020 56.200 56.100 0.133 0.000 0.966 298 R CB 0.124 30.531 30.300 0.179 0.000 1.049 298 R HN 0.324 nan 8.270 nan 0.000 0.477 299 D N 1.325 121.761 120.400 0.059 0.000 2.116 299 D HA -0.239 4.400 4.640 -0.001 0.000 0.193 299 D C 1.771 178.164 176.300 0.156 0.000 0.998 299 D CA 2.272 56.335 54.000 0.104 0.000 0.836 299 D CB -0.125 40.700 40.800 0.042 0.000 0.951 299 D HN 0.631 nan 8.370 nan 0.000 0.449 300 S N 0.109 115.874 115.700 0.107 0.000 2.399 300 S HA -0.133 4.337 4.470 -0.001 0.000 0.231 300 S C 1.937 176.602 174.600 0.108 0.000 1.022 300 S CA 0.493 58.748 58.200 0.092 0.000 0.983 300 S CB -0.406 62.834 63.200 0.067 0.000 0.803 300 S HN 0.087 nan 8.310 nan 0.000 0.480 301 L N 0.268 121.577 121.223 0.143 0.000 2.109 301 L HA 0.266 4.605 4.340 -0.001 0.000 0.207 301 L C 2.099 179.076 176.870 0.178 0.000 1.086 301 L CA 1.139 56.072 54.840 0.154 0.000 0.760 301 L CB -1.331 40.840 42.059 0.186 0.000 0.910 301 L HN 0.391 nan 8.230 nan 0.000 0.437 302 F N 0.575 120.568 119.950 0.072 0.000 2.084 302 F HA -0.185 4.342 4.527 -0.001 0.000 0.296 302 F C 2.339 178.172 175.800 0.055 0.000 1.111 302 F CA 1.624 59.665 58.000 0.069 0.000 1.224 302 F CB -0.197 38.841 39.000 0.063 0.000 0.991 302 F HN -0.017 nan 8.300 nan 0.000 0.471 303 K N -0.845 119.591 120.400 0.061 0.000 2.209 303 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 303 K C 1.886 178.443 176.600 -0.072 0.000 1.048 303 K CA 1.696 57.965 56.287 -0.031 0.000 0.940 303 K CB -0.329 32.209 32.500 0.063 0.000 0.729 303 K HN 0.301 nan 8.250 nan 0.000 0.451 304 T N 0.669 115.202 114.554 -0.036 0.000 2.980 304 T HA 0.138 4.487 4.350 -0.001 0.000 0.239 304 T C 1.677 176.349 174.700 -0.046 0.000 1.011 304 T CA 0.514 62.596 62.100 -0.030 0.000 1.171 304 T CB 0.222 69.091 68.868 0.003 0.000 0.873 304 T HN 0.035 nan 8.240 nan 0.000 0.431 305 L N -0.106 121.101 121.223 -0.026 0.000 2.575 305 L HA 0.402 4.741 4.340 -0.001 0.000 0.228 305 L C 1.489 178.339 176.870 -0.032 0.000 1.075 305 L CA 0.079 54.914 54.840 -0.007 0.000 0.867 305 L CB -0.328 41.762 42.059 0.051 0.000 1.097 305 L HN 0.508 nan 8.230 nan 0.000 0.485 306 G N 0.497 109.225 108.800 -0.120 0.000 2.584 306 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.229 306 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.229 306 G C -2.663 172.300 174.900 0.104 0.000 1.320 306 G CA -0.878 44.072 45.100 -0.250 0.000 0.891 306 G HN 0.014 nan 8.290 nan 0.000 0.573 307 P HA 0.268 nan 4.420 nan 0.000 0.269 307 P C -0.160 177.242 177.300 0.169 0.000 1.217 307 P CA 0.856 64.104 63.100 0.246 0.000 0.783 307 P CB 0.144 31.966 31.700 0.203 0.000 0.898 308 D N -0.297 120.180 120.400 0.127 0.000 2.701 308 D HA -0.143 4.497 4.640 -0.001 0.000 0.235 308 D C 0.305 176.662 176.300 0.095 0.000 1.155 308 D CA 1.510 55.528 54.000 0.031 0.000 0.649 308 D CB -1.620 39.170 40.800 -0.017 0.000 1.050 308 D HN 0.496 nan 8.370 nan 0.000 0.425 309 S N -2.057 113.755 115.700 0.187 0.000 2.559 309 S HA 0.462 4.931 4.470 -0.001 0.000 0.226 309 S C 1.429 176.251 174.600 0.370 0.000 1.000 309 S CA 0.540 58.970 58.200 0.384 0.000 0.948 309 S CB 1.509 64.898 63.200 0.314 0.000 0.870 309 S HN 0.837 nan 8.310 nan 0.000 0.497 310 G N 0.027 108.928 108.800 0.169 0.000 2.148 310 G HA2 0.002 3.962 3.960 -0.001 0.000 0.157 310 G HA3 0.002 3.962 3.960 -0.001 0.000 0.157 310 G C 0.451 175.469 174.900 0.197 0.000 1.012 310 G CA -0.273 44.940 45.100 0.189 0.000 0.677 310 G HN 1.122 nan 8.290 nan 0.000 0.506 311 G N -0.045 108.874 108.800 0.197 0.000 4.144 311 G HA2 0.489 4.448 3.960 -0.001 0.000 0.297 311 G HA3 0.489 4.448 3.960 -0.001 0.000 0.297 311 G C -0.483 174.546 174.900 0.215 0.000 1.090 311 G CA -0.007 45.217 45.100 0.206 0.000 0.870 311 G HN 0.289 nan 8.290 nan 0.000 0.532 312 D N 1.135 121.672 120.400 0.228 0.000 2.185 312 D HA 0.562 5.201 4.640 -0.001 0.000 0.247 312 D C 0.438 176.776 176.300 0.064 0.000 1.027 312 D CA -0.127 54.011 54.000 0.229 0.000 0.861 312 D CB 2.592 43.671 40.800 0.464 0.000 1.202 312 D HN 0.386 nan 8.370 nan 0.000 0.453 313 I N -2.312 118.206 120.570 -0.086 0.000 3.239 313 I HA 0.654 4.824 4.170 -0.001 0.000 0.314 313 I C -0.270 175.702 176.117 -0.240 0.000 1.126 313 I CA -0.946 60.166 61.300 -0.314 0.000 0.973 313 I CB 2.151 39.838 38.000 -0.521 0.000 1.252 313 I HN 0.272 nan 8.210 nan 0.000 0.463 314 S N 0.543 116.053 115.700 -0.316 0.000 2.681 314 S HA 0.765 5.234 4.470 -0.001 0.000 0.299 314 S C -0.333 174.191 174.600 -0.127 0.000 1.113 314 S CA -0.508 57.600 58.200 -0.153 0.000 1.013 314 S CB 1.761 64.872 63.200 -0.149 0.000 1.076 314 S HN 0.933 nan 8.310 nan 0.000 0.534 315 T N 0.128 114.688 114.554 0.010 0.000 2.933 315 T HA 0.375 4.725 4.350 -0.001 0.000 0.305 315 T C 0.332 175.144 174.700 0.187 0.000 1.092 315 T CA -0.762 61.372 62.100 0.057 0.000 1.008 315 T CB 0.882 69.805 68.868 0.092 0.000 1.102 315 T HN 0.800 nan 8.240 nan 0.000 0.469 316 N N 2.817 121.624 118.700 0.178 0.000 2.398 316 N HA 0.016 4.755 4.740 -0.001 0.000 0.188 316 N C 0.080 175.840 175.510 0.416 0.000 1.122 316 N CA -0.098 53.116 53.050 0.273 0.000 0.866 316 N CB 0.119 38.678 38.487 0.120 0.000 0.970 316 N HN 0.458 nan 8.380 nan 0.000 0.462 317 F N 1.904 121.942 119.950 0.146 0.000 2.359 317 F HA 0.442 4.968 4.527 -0.001 0.000 0.355 317 F C -1.039 174.799 175.800 0.062 0.000 1.132 317 F CA -1.044 57.013 58.000 0.095 0.000 1.246 317 F CB 0.156 39.194 39.000 0.063 0.000 1.569 317 F HN -0.177 nan 8.300 nan 0.000 0.561 318 L N 4.132 125.234 121.223 -0.201 0.000 2.464 318 L HA 0.411 4.750 4.340 -0.001 0.000 0.266 318 L C -0.108 176.589 176.870 -0.289 0.000 0.965 318 L CA -0.878 53.825 54.840 -0.228 0.000 0.833 318 L CB 2.194 44.138 42.059 -0.191 0.000 1.296 318 L HN 0.252 nan 8.230 nan 0.000 0.405 319 R N 3.569 123.935 120.500 -0.223 0.000 2.891 319 R HA 0.338 4.677 4.340 -0.001 0.000 0.248 319 R C 0.924 177.161 176.300 -0.105 0.000 1.439 319 R CA -0.049 55.954 56.100 -0.161 0.000 1.288 319 R CB 0.151 30.381 30.300 -0.118 0.000 1.212 319 R HN 0.639 nan 8.270 nan 0.000 0.605 320 I N 0.928 121.421 120.570 -0.128 0.000 2.141 320 I HA -0.232 3.938 4.170 -0.001 0.000 0.236 320 I C 2.406 178.506 176.117 -0.027 0.000 1.071 320 I CA 1.298 62.547 61.300 -0.084 0.000 1.345 320 I CB -0.351 37.584 38.000 -0.109 0.000 1.066 320 I HN 0.497 nan 8.210 nan 0.000 0.406 321 A N 0.461 123.273 122.820 -0.013 0.000 1.892 321 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 321 A C 2.213 179.824 177.584 0.045 0.000 1.188 321 A CA 1.761 53.813 52.037 0.024 0.000 0.631 321 A CB -0.540 18.480 19.000 0.033 0.000 0.822 321 A HN 0.397 nan 8.150 nan 0.000 0.447 322 E N -0.692 119.530 120.200 0.036 0.000 2.285 322 E HA -0.055 4.295 4.350 -0.001 0.000 0.194 322 E C 2.037 178.689 176.600 0.087 0.000 0.997 322 E CA 0.836 57.273 56.400 0.062 0.000 0.845 322 E CB -0.425 29.301 29.700 0.043 0.000 0.782 322 E HN 0.607 nan 8.360 nan 0.000 0.491 323 G N 0.421 109.259 108.800 0.063 0.000 2.464 323 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.217 323 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.217 323 G C 1.564 176.517 174.900 0.089 0.000 1.138 323 G CA 0.024 45.173 45.100 0.081 0.000 0.793 323 G HN 0.160 nan 8.290 nan 0.000 0.539 324 L N -0.379 120.886 121.223 0.070 0.000 2.477 324 L HA 0.245 4.584 4.340 -0.001 0.000 0.220 324 L C 2.645 179.605 176.870 0.150 0.000 1.106 324 L CA 0.003 54.887 54.840 0.074 0.000 0.851 324 L CB -0.090 41.976 42.059 0.010 0.000 0.994 324 L HN 0.163 nan 8.230 nan 0.000 0.462 325 R N 0.039 120.628 120.500 0.149 0.000 2.103 325 R HA -0.291 4.048 4.340 -0.001 0.000 0.242 325 R C 2.352 178.769 176.300 0.196 0.000 1.142 325 R CA 2.182 58.380 56.100 0.162 0.000 0.960 325 R CB -0.512 29.885 30.300 0.163 0.000 0.858 325 R HN 0.286 nan 8.270 nan 0.000 0.439 326 Y N 0.157 120.545 120.300 0.147 0.000 2.133 326 Y HA -0.223 4.327 4.550 -0.001 0.000 0.287 326 Y C 1.931 177.922 175.900 0.151 0.000 1.134 326 Y CA 1.954 60.141 58.100 0.145 0.000 1.133 326 Y CB -0.694 37.870 38.460 0.173 0.000 0.987 326 Y HN 0.131 nan 8.280 nan 0.000 0.502 327 F N 0.231 120.250 119.950 0.115 0.000 2.065 327 F HA -0.307 4.219 4.527 -0.001 0.000 0.298 327 F C 2.085 177.909 175.800 0.041 0.000 1.112 327 F CA 2.065 60.135 58.000 0.117 0.000 1.212 327 F CB -0.620 38.466 39.000 0.144 0.000 0.975 327 F HN 0.059 nan 8.300 nan 0.000 0.476 328 L N -0.033 121.282 121.223 0.154 0.000 2.093 328 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 328 L C 2.196 178.973 176.870 -0.156 0.000 1.085 328 L CA 1.300 56.052 54.840 -0.147 0.000 0.755 328 L CB -0.692 41.117 42.059 -0.415 0.000 0.904 328 L HN 0.230 nan 8.230 nan 0.000 0.435 329 N N -0.673 118.003 118.700 -0.040 0.000 2.354 329 N HA -0.156 4.583 4.740 -0.001 0.000 0.179 329 N C 1.676 177.092 175.510 -0.156 0.000 1.021 329 N CA 0.714 53.788 53.050 0.039 0.000 0.887 329 N CB 0.179 38.681 38.487 0.025 0.000 0.974 329 N HN 0.409 nan 8.380 nan 0.000 0.437 330 E N -0.159 119.812 120.200 -0.382 0.000 2.107 330 E HA -0.043 4.306 4.350 -0.001 0.000 0.191 330 E C 0.168 176.358 176.600 -0.683 0.000 0.982 330 E CA 0.748 56.760 56.400 -0.647 0.000 0.809 330 E CB 0.150 29.255 29.700 -0.992 0.000 0.756 330 E HN 0.265 nan 8.360 nan 0.000 0.459 331 F N 0.793 120.554 119.950 -0.314 0.000 2.750 331 F HA 0.138 4.665 4.527 -0.001 0.000 0.297 331 F C 0.211 175.933 175.800 -0.130 0.000 1.138 331 F CA -0.733 57.108 58.000 -0.265 0.000 1.346 331 F CB 0.527 39.272 39.000 -0.425 0.000 0.965 331 F HN -0.228 nan 8.300 nan 0.000 0.514 332 D N 0.937 121.370 120.400 0.054 0.000 2.389 332 D HA 0.214 4.854 4.640 -0.001 0.000 0.263 332 D C 1.310 177.677 176.300 0.112 0.000 1.255 332 D CA 1.380 55.488 54.000 0.180 0.000 0.914 332 D CB 0.606 41.553 40.800 0.245 0.000 1.116 332 D HN 0.544 nan 8.370 nan 0.000 0.502 333 G N 4.536 113.409 108.800 0.122 0.000 2.179 333 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.260 333 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.260 333 G C 1.149 176.087 174.900 0.063 0.000 0.977 333 G CA 0.516 45.661 45.100 0.076 0.000 0.641 333 G HN 0.566 nan 8.290 nan 0.000 0.533 334 K N -1.289 119.158 120.400 0.077 0.000 2.367 334 K HA 0.455 4.774 4.320 -0.001 0.000 0.195 334 K C 0.117 176.771 176.600 0.089 0.000 1.060 334 K CA 0.147 56.482 56.287 0.080 0.000 1.022 334 K CB 0.961 33.517 32.500 0.092 0.000 0.894 334 K HN 0.374 nan 8.250 nan 0.000 0.540 335 L N 1.168 122.442 121.223 0.084 0.000 2.493 335 L HA 0.276 4.616 4.340 -0.001 0.000 0.265 335 L C -1.419 175.488 176.870 0.062 0.000 0.954 335 L CA -0.455 54.413 54.840 0.046 0.000 0.844 335 L CB 2.043 44.070 42.059 -0.054 0.000 1.302 335 L HN -0.209 nan 8.230 nan 0.000 0.405 336 K N 5.336 125.782 120.400 0.076 0.000 2.349 336 K HA 0.529 4.848 4.320 -0.001 0.000 0.289 336 K C -0.951 175.710 176.600 0.102 0.000 1.064 336 K CA 0.134 56.494 56.287 0.121 0.000 0.947 336 K CB 0.552 33.089 32.500 0.061 0.000 1.007 336 K HN 0.462 nan 8.250 nan 0.000 0.478 337 I N 2.999 123.643 120.570 0.123 0.000 2.474 337 I HA 0.279 4.448 4.170 -0.001 0.000 0.294 337 I C -0.521 175.651 176.117 0.092 0.000 1.005 337 I CA -1.204 60.156 61.300 0.100 0.000 1.113 337 I CB 1.989 40.046 38.000 0.095 0.000 1.289 337 I HN 0.178 nan 8.210 nan 0.000 0.436 338 V N 6.803 126.733 119.914 0.026 0.000 2.513 338 V HA 0.483 4.602 4.120 -0.001 0.000 0.299 338 V C -0.125 175.829 176.094 -0.233 0.000 1.035 338 V CA -0.587 61.656 62.300 -0.094 0.000 0.889 338 V CB 2.030 33.763 31.823 -0.150 0.000 0.988 338 V HN 0.454 nan 8.190 nan 0.000 0.440 339 L N 4.988 126.022 121.223 -0.315 0.000 2.329 339 L HA 0.648 4.988 4.340 -0.001 0.000 0.279 339 L C -1.293 175.292 176.870 -0.476 0.000 1.014 339 L CA -0.610 54.063 54.840 -0.278 0.000 0.814 339 L CB 1.577 43.570 42.059 -0.111 0.000 1.257 339 L HN 0.539 nan 8.230 nan 0.000 0.424 340 Y N 1.410 121.574 120.300 -0.226 0.000 2.512 340 Y HA 0.664 5.214 4.550 -0.001 0.000 0.348 340 Y C -0.315 175.615 175.900 0.050 0.000 0.990 340 Y CA -0.896 57.089 58.100 -0.193 0.000 1.033 340 Y CB 2.451 40.460 38.460 -0.752 0.000 1.259 340 Y HN 0.160 nan 8.280 nan 0.000 0.461 341 V N 3.202 123.423 119.914 0.511 0.000 2.760 341 V HA 0.249 4.368 4.120 -0.001 0.000 0.309 341 V C -0.240 176.328 176.094 0.789 0.000 1.077 341 V CA -0.588 62.051 62.300 0.566 0.000 0.910 341 V CB 2.180 34.240 31.823 0.395 0.000 1.008 341 V HN 0.777 nan 8.190 nan 0.000 0.424 342 L N 2.976 124.633 121.223 0.723 0.000 2.375 342 L HA 0.390 4.730 4.340 -0.001 0.000 0.215 342 L C 0.656 177.651 176.870 0.209 0.000 1.108 342 L CA 1.259 56.322 54.840 0.372 0.000 0.830 342 L CB 0.102 42.207 42.059 0.078 0.000 0.959 342 L HN 0.692 nan 8.230 nan 0.000 0.457 343 D N -0.265 120.263 120.400 0.214 0.000 2.349 343 D HA 0.226 4.865 4.640 -0.001 0.000 0.232 343 D C -1.825 174.462 176.300 -0.022 0.000 1.071 343 D CA -2.482 51.521 54.000 0.004 0.000 0.832 343 D CB 1.783 42.482 40.800 -0.169 0.000 1.086 343 D HN -0.002 nan 8.370 nan 0.000 0.504 344 P HA -0.128 nan 4.420 nan 0.000 0.219 344 P C 1.114 178.360 177.300 -0.090 0.000 1.146 344 P CA 0.860 63.974 63.100 0.022 0.000 0.808 344 P CB 0.157 31.870 31.700 0.021 0.000 0.779 345 T N -0.937 113.496 114.554 -0.201 0.000 2.918 345 T HA -0.160 4.190 4.350 -0.001 0.000 0.271 345 T C 1.169 175.760 174.700 -0.182 0.000 1.104 345 T CA 1.393 63.342 62.100 -0.253 0.000 1.114 345 T CB -0.908 67.741 68.868 -0.366 0.000 0.855 345 T HN 0.521 nan 8.240 nan 0.000 0.518 346 H N -0.660 118.424 119.070 0.023 0.000 2.586 346 H HA 0.379 4.934 4.556 -0.001 0.000 0.273 346 H C 1.888 177.242 175.328 0.043 0.000 0.997 346 H CA -0.446 55.626 56.048 0.040 0.000 1.177 346 H CB 0.218 30.027 29.762 0.079 0.000 1.471 346 H HN 0.168 nan 8.280 nan 0.000 0.538 347 L N 1.303 122.581 121.223 0.092 0.000 1.990 347 L HA -0.131 4.208 4.340 -0.001 0.000 0.213 347 L C -0.584 176.359 176.870 0.123 0.000 1.072 347 L CA 1.646 56.529 54.840 0.071 0.000 0.755 347 L CB -0.910 41.112 42.059 -0.062 0.000 0.889 347 L HN 0.281 nan 8.230 nan 0.000 0.432 348 P HA -0.162 nan 4.420 nan 0.000 0.216 348 P C 1.556 178.945 177.300 0.149 0.000 1.153 348 P CA 1.706 64.909 63.100 0.172 0.000 0.858 348 P CB -0.085 31.651 31.700 0.061 0.000 0.789 349 T N 0.664 115.288 114.554 0.116 0.000 2.595 349 T HA -0.200 4.149 4.350 -0.001 0.000 0.264 349 T C 1.803 176.560 174.700 0.094 0.000 1.058 349 T CA 1.943 64.101 62.100 0.096 0.000 1.166 349 T CB -1.205 67.710 68.868 0.078 0.000 0.863 349 T HN 0.248 nan 8.240 nan 0.000 0.415 350 I N 0.470 121.100 120.570 0.099 0.000 2.264 350 I HA -0.158 4.012 4.170 -0.001 0.000 0.248 350 I C 2.376 178.539 176.117 0.076 0.000 1.111 350 I CA 1.555 62.901 61.300 0.076 0.000 1.382 350 I CB -0.673 37.376 38.000 0.080 0.000 1.060 350 I HN 0.069 nan 8.210 nan 0.000 0.418 351 S N 1.325 117.090 115.700 0.108 0.000 2.356 351 S HA -0.187 4.283 4.470 -0.001 0.000 0.223 351 S C 2.121 176.760 174.600 0.065 0.000 1.032 351 S CA 2.291 60.544 58.200 0.088 0.000 1.005 351 S CB -0.870 62.422 63.200 0.154 0.000 0.867 351 S HN 0.801 nan 8.310 nan 0.000 0.449 352 T N 1.233 115.839 114.554 0.087 0.000 2.821 352 T HA 0.056 4.405 4.350 -0.001 0.000 0.267 352 T C 1.768 176.520 174.700 0.087 0.000 1.046 352 T CA 0.914 63.057 62.100 0.071 0.000 1.139 352 T CB -0.742 68.172 68.868 0.077 0.000 0.871 352 T HN 0.320 nan 8.240 nan 0.000 0.454 353 I N 2.171 122.802 120.570 0.101 0.000 2.151 353 I HA -0.189 3.980 4.170 -0.001 0.000 0.243 353 I C 3.219 179.434 176.117 0.162 0.000 1.080 353 I CA 1.493 62.879 61.300 0.144 0.000 1.339 353 I CB -0.652 37.398 38.000 0.083 0.000 1.039 353 I HN 0.354 nan 8.210 nan 0.000 0.409 354 A N 0.354 123.217 122.820 0.073 0.000 1.969 354 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 354 A C 2.417 180.019 177.584 0.029 0.000 1.169 354 A CA 1.336 53.388 52.037 0.025 0.000 0.635 354 A CB -0.633 18.357 19.000 -0.018 0.000 0.810 354 A HN 0.345 nan 8.150 nan 0.000 0.445 355 R N -0.543 119.977 120.500 0.033 0.000 2.241 355 R HA -0.043 4.296 4.340 -0.001 0.000 0.224 355 R C 1.545 177.844 176.300 -0.002 0.000 1.101 355 R CA 1.099 57.203 56.100 0.007 0.000 0.995 355 R CB -0.177 30.123 30.300 -0.000 0.000 0.870 355 R HN 0.461 nan 8.270 nan 0.000 0.463 356 A N -0.769 122.072 122.820 0.036 0.000 2.390 356 A HA 0.240 4.559 4.320 -0.001 0.000 0.232 356 A C -0.272 177.179 177.584 -0.222 0.000 1.233 356 A CA -0.248 51.741 52.037 -0.080 0.000 0.907 356 A CB 0.556 19.500 19.000 -0.093 0.000 0.967 356 A HN 0.168 nan 8.150 nan 0.000 0.512 357 F N -0.725 119.182 119.950 -0.072 0.000 2.716 357 F HA 0.382 4.908 4.527 -0.001 0.000 0.354 357 F C -2.135 173.576 175.800 -0.148 0.000 1.168 357 F CA -1.816 56.133 58.000 -0.085 0.000 1.045 357 F CB 2.086 41.043 39.000 -0.071 0.000 1.311 357 F HN -0.055 nan 8.300 nan 0.000 0.477 358 P HA -0.188 nan 4.420 nan 0.000 0.222 358 P C 0.940 178.145 177.300 -0.159 0.000 1.142 358 P CA 1.232 64.288 63.100 -0.072 0.000 0.788 358 P CB 0.120 31.808 31.700 -0.021 0.000 0.767 359 N N -1.424 117.233 118.700 -0.071 0.000 2.398 359 N HA 0.004 4.744 4.740 -0.001 0.000 0.188 359 N C -0.149 175.207 175.510 -0.256 0.000 1.122 359 N CA 0.306 53.308 53.050 -0.079 0.000 0.866 359 N CB -0.058 38.460 38.487 0.051 0.000 0.970 359 N HN 0.001 nan 8.380 nan 0.000 0.462 360 V N 1.217 120.866 119.914 -0.441 0.000 2.513 360 V HA 0.404 4.523 4.120 -0.001 0.000 0.299 360 V C -1.085 174.606 176.094 -0.671 0.000 1.035 360 V CA -0.781 61.292 62.300 -0.378 0.000 0.889 360 V CB 0.962 32.681 31.823 -0.174 0.000 0.988 360 V HN 0.024 nan 8.190 nan 0.000 0.440 361 Y N 1.903 122.170 120.300 -0.054 0.000 2.499 361 Y HA 0.613 5.162 4.550 -0.001 0.000 0.347 361 Y C -0.034 175.807 175.900 -0.099 0.000 0.987 361 Y CA -1.079 56.982 58.100 -0.064 0.000 1.044 361 Y CB 2.165 40.565 38.460 -0.101 0.000 1.245 361 Y HN 0.337 nan 8.280 nan 0.000 0.461 362 V N 3.023 122.991 119.914 0.090 0.000 2.406 362 V HA 0.434 4.553 4.120 -0.001 0.000 0.272 362 V C 0.692 176.790 176.094 0.008 0.000 1.043 362 V CA -0.582 61.736 62.300 0.030 0.000 0.915 362 V CB 0.753 32.630 31.823 0.090 0.000 0.988 362 V HN 0.972 nan 8.190 nan 0.000 0.466 363 G N 3.476 112.135 108.800 -0.235 0.000 2.684 363 G HA2 0.495 4.454 3.960 -0.001 0.000 0.255 363 G HA3 0.495 4.454 3.960 -0.001 0.000 0.255 363 G C 0.296 175.237 174.900 0.068 0.000 1.219 363 G CA 0.130 45.035 45.100 -0.324 0.000 0.901 363 G HN 1.083 nan 8.290 nan 0.000 0.548 364 A N 0.501 123.386 122.820 0.108 0.000 2.346 364 A HA 0.599 4.919 4.320 -0.001 0.000 0.252 364 A C -2.037 175.476 177.584 -0.120 0.000 1.089 364 A CA -0.952 51.085 52.037 0.001 0.000 0.797 364 A CB -0.074 18.931 19.000 0.008 0.000 1.047 364 A HN 0.490 nan 8.150 nan 0.000 0.494 365 P HA -0.033 nan 4.420 nan 0.000 0.263 365 P C -0.051 177.389 177.300 0.232 0.000 1.195 365 P CA -0.048 62.937 63.100 -0.191 0.000 0.762 365 P CB 0.340 31.979 31.700 -0.101 0.000 0.799 366 W N 5.705 127.103 121.300 0.164 0.000 2.558 366 W HA 0.015 4.675 4.660 -0.001 0.000 0.317 366 W C 1.194 177.868 176.519 0.260 0.000 1.139 366 W CA 1.075 58.559 57.345 0.231 0.000 1.408 366 W CB -1.048 28.614 29.460 0.335 0.000 1.184 366 W HN 0.478 nan 8.180 nan 0.000 0.481 367 W N -0.807 120.364 121.300 -0.215 0.000 4.409 367 W HA 0.171 4.830 4.660 -0.001 0.000 0.188 367 W C 2.139 178.430 176.519 -0.380 0.000 2.080 367 W CA 0.404 57.446 57.345 -0.506 0.000 2.369 367 W CB -1.212 27.477 29.460 -1.285 0.000 1.412 367 W HN -0.166 nan 8.180 nan 0.000 0.720 368 F N 2.674 122.497 119.950 -0.212 0.000 2.494 368 F HA -0.130 4.396 4.527 -0.001 0.000 0.298 368 F C 1.825 177.590 175.800 -0.058 0.000 1.106 368 F CA 1.265 59.123 58.000 -0.237 0.000 1.452 368 F CB -0.514 38.239 39.000 -0.411 0.000 1.085 368 F HN 0.009 nan 8.300 nan 0.000 0.569 369 N N -0.085 118.713 118.700 0.164 0.000 2.373 369 N HA -0.058 4.681 4.740 -0.001 0.000 0.181 369 N C 0.044 175.670 175.510 0.193 0.000 1.082 369 N CA 0.515 53.675 53.050 0.185 0.000 0.885 369 N CB -0.277 38.339 38.487 0.216 0.000 0.977 369 N HN 0.335 nan 8.380 nan 0.000 0.462 370 D N 1.419 121.961 120.400 0.236 0.000 2.393 370 D HA 0.133 4.772 4.640 -0.001 0.000 0.232 370 D C -0.461 176.002 176.300 0.271 0.000 1.192 370 D CA -0.240 53.935 54.000 0.291 0.000 0.882 370 D CB 0.421 41.430 40.800 0.348 0.000 1.038 370 D HN 0.012 nan 8.370 nan 0.000 0.499 371 S N 1.543 117.345 115.700 0.170 0.000 2.542 371 S HA 0.390 4.860 4.470 -0.001 0.000 0.276 371 S C -2.567 172.084 174.600 0.084 0.000 1.148 371 S CA -1.110 57.116 58.200 0.043 0.000 0.886 371 S CB 1.896 65.113 63.200 0.028 0.000 1.109 371 S HN 0.015 nan 8.310 nan 0.000 0.458 372 P HA -0.136 nan 4.420 nan 0.000 0.218 372 P C 1.026 178.374 177.300 0.080 0.000 1.150 372 P CA 1.216 64.331 63.100 0.025 0.000 0.841 372 P CB -0.071 31.608 31.700 -0.035 0.000 0.784 373 F N 0.156 120.088 119.950 -0.030 0.000 2.128 373 F HA 0.054 4.580 4.527 -0.001 0.000 0.295 373 F C 2.319 178.136 175.800 0.028 0.000 1.100 373 F CA 1.880 59.871 58.000 -0.015 0.000 1.260 373 F CB -1.100 37.881 39.000 -0.032 0.000 1.009 373 F HN -0.148 nan 8.300 nan 0.000 0.476 374 G N 0.614 109.436 108.800 0.038 0.000 2.446 374 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.217 374 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.217 374 G C 1.686 176.601 174.900 0.025 0.000 1.168 374 G CA 1.173 46.275 45.100 0.005 0.000 0.771 374 G HN 0.393 nan 8.290 nan 0.000 0.551 375 M N 0.145 119.784 119.600 0.065 0.000 2.117 375 M HA -0.020 4.459 4.480 -0.001 0.000 0.262 375 M C 2.505 178.828 176.300 0.037 0.000 1.065 375 M CA 1.155 56.511 55.300 0.093 0.000 1.114 375 M CB -0.299 32.364 32.600 0.105 0.000 1.361 375 M HN 0.191 nan 8.290 nan 0.000 0.408 376 E N 0.047 120.217 120.200 -0.050 0.000 2.072 376 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 376 E C 2.053 178.604 176.600 -0.080 0.000 0.985 376 E CA 1.214 57.569 56.400 -0.075 0.000 0.801 376 E CB -0.077 29.565 29.700 -0.098 0.000 0.750 376 E HN 0.434 nan 8.360 nan 0.000 0.452 377 M N -0.303 119.188 119.600 -0.182 0.000 2.098 377 M HA -0.095 4.385 4.480 -0.001 0.000 0.262 377 M C 2.180 178.507 176.300 0.045 0.000 1.072 377 M CA 1.443 56.654 55.300 -0.148 0.000 1.133 377 M CB -1.451 30.946 32.600 -0.338 0.000 1.344 377 M HN 0.183 nan 8.290 nan 0.000 0.414 378 H N 0.373 119.445 119.070 0.003 0.000 2.289 378 H HA -0.135 4.420 4.556 -0.001 0.000 0.294 378 H C 1.956 177.370 175.328 0.143 0.000 1.095 378 H CA 2.266 58.382 56.048 0.113 0.000 1.256 378 H CB -0.023 29.818 29.762 0.131 0.000 1.359 378 H HN 0.256 nan 8.280 nan 0.000 0.487 379 L N 0.007 121.378 121.223 0.247 0.000 2.005 379 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 379 L C 2.600 179.513 176.870 0.071 0.000 1.072 379 L CA 1.476 56.413 54.840 0.161 0.000 0.744 379 L CB -0.418 41.706 42.059 0.107 0.000 0.895 379 L HN 0.290 nan 8.230 nan 0.000 0.433 380 K N -0.564 119.868 120.400 0.054 0.000 2.032 380 K HA -0.259 4.061 4.320 -0.001 0.000 0.209 380 K C 2.175 178.787 176.600 0.020 0.000 1.048 380 K CA 1.919 58.224 56.287 0.029 0.000 0.927 380 K CB -0.516 32.000 32.500 0.027 0.000 0.712 380 K HN 0.148 nan 8.250 nan 0.000 0.441 381 Y N 1.902 122.180 120.300 -0.037 0.000 2.097 381 Y HA -0.258 4.291 4.550 -0.001 0.000 0.282 381 Y C 2.125 177.996 175.900 -0.049 0.000 1.152 381 Y CA 1.378 59.449 58.100 -0.050 0.000 1.136 381 Y CB -0.556 37.858 38.460 -0.077 0.000 0.975 381 Y HN -0.025 nan 8.280 nan 0.000 0.498 382 L N 0.785 121.853 121.223 -0.259 0.000 2.131 382 L HA -0.069 4.270 4.340 -0.001 0.000 0.210 382 L C 2.374 179.110 176.870 -0.223 0.000 1.092 382 L CA 2.031 56.693 54.840 -0.296 0.000 0.759 382 L CB -1.206 40.798 42.059 -0.091 0.000 0.903 382 L HN 0.310 nan 8.230 nan 0.000 0.435 383 A N -1.194 121.549 122.820 -0.129 0.000 2.015 383 A HA -0.155 4.164 4.320 -0.001 0.000 0.219 383 A C 2.346 179.865 177.584 -0.109 0.000 1.163 383 A CA 1.535 53.531 52.037 -0.068 0.000 0.646 383 A CB -0.829 18.160 19.000 -0.018 0.000 0.806 383 A HN 0.630 nan 8.150 nan 0.000 0.448 384 S N -1.683 113.902 115.700 -0.192 0.000 2.575 384 S HA 0.224 4.693 4.470 -0.001 0.000 0.215 384 S C 1.018 175.500 174.600 -0.197 0.000 0.966 384 S CA 0.744 58.847 58.200 -0.163 0.000 0.911 384 S CB 0.300 63.421 63.200 -0.132 0.000 0.780 384 S HN 0.218 nan 8.310 nan 0.000 0.514 385 V N -0.277 119.477 119.914 -0.267 0.000 3.159 385 V HA 0.303 4.423 4.120 -0.001 0.000 0.234 385 V C 0.754 176.773 176.094 -0.125 0.000 1.313 385 V CA 0.654 62.823 62.300 -0.218 0.000 1.271 385 V CB 0.451 32.062 31.823 -0.353 0.000 1.053 385 V HN 0.460 nan 8.190 nan 0.000 0.476 386 D N -1.072 119.258 120.400 -0.116 0.000 2.697 386 D HA 0.490 5.129 4.640 -0.001 0.000 0.214 386 D C -0.787 175.500 176.300 -0.021 0.000 1.252 386 D CA -0.414 53.558 54.000 -0.047 0.000 1.090 386 D CB 0.987 41.773 40.800 -0.023 0.000 1.203 386 D HN 0.028 nan 8.370 nan 0.000 0.626 387 L N 2.229 123.471 121.223 0.032 0.000 2.325 387 L HA 0.317 4.656 4.340 -0.001 0.000 0.281 387 L C 0.528 177.478 176.870 0.134 0.000 1.004 387 L CA -0.731 54.157 54.840 0.080 0.000 0.823 387 L CB 1.945 44.068 42.059 0.106 0.000 1.236 387 L HN 0.452 nan 8.230 nan 0.000 0.415 388 L N 3.464 124.762 121.223 0.125 0.000 2.081 388 L HA -0.260 4.079 4.340 -0.001 0.000 0.212 388 L C 2.027 179.030 176.870 0.220 0.000 1.080 388 L CA 2.072 57.001 54.840 0.148 0.000 0.754 388 L CB -0.821 41.311 42.059 0.121 0.000 0.893 388 L HN 0.606 nan 8.230 nan 0.000 0.433 389 Y N 0.171 120.546 120.300 0.126 0.000 2.315 389 Y HA -0.239 4.310 4.550 -0.001 0.000 0.288 389 Y C 1.498 177.555 175.900 0.261 0.000 1.154 389 Y CA 1.727 59.941 58.100 0.191 0.000 1.229 389 Y CB -0.028 38.487 38.460 0.091 0.000 0.980 389 Y HN 0.375 nan 8.280 nan 0.000 0.540 390 N N 0.606 119.532 118.700 0.376 0.000 2.276 390 N HA 0.075 4.815 4.740 -0.001 0.000 0.212 390 N C -0.634 175.025 175.510 0.248 0.000 1.127 390 N CA -0.113 53.144 53.050 0.344 0.000 0.834 390 N CB -0.136 38.573 38.487 0.370 0.000 1.014 390 N HN 0.217 nan 8.380 nan 0.000 0.491 391 L N 0.837 122.171 121.223 0.185 0.000 2.513 391 L HA 0.165 4.505 4.340 -0.001 0.000 0.272 391 L C 1.386 178.309 176.870 0.089 0.000 1.187 391 L CA -0.058 54.879 54.840 0.162 0.000 0.895 391 L CB 0.462 42.636 42.059 0.191 0.000 1.147 391 L HN 0.179 nan 8.230 nan 0.000 0.483 392 A N 4.093 126.957 122.820 0.072 0.000 1.958 392 A HA 0.264 4.584 4.320 -0.001 0.000 0.221 392 A C 1.212 178.828 177.584 0.054 0.000 1.178 392 A CA 1.416 53.457 52.037 0.006 0.000 0.642 392 A CB -1.261 17.748 19.000 0.016 0.000 0.816 392 A HN 1.795 nan 8.150 nan 0.000 0.453 393 G N -2.905 105.923 108.800 0.046 0.000 2.402 393 G HA2 0.298 4.258 3.960 -0.001 0.000 0.666 393 G HA3 0.298 4.258 3.960 -0.001 0.000 0.666 393 G C -0.375 174.435 174.900 -0.150 0.000 1.402 393 G CA -0.219 44.868 45.100 -0.020 0.000 0.920 393 G HN 0.760 nan 8.290 nan 0.000 0.651 394 M N 1.132 120.477 119.600 -0.426 0.000 2.249 394 M HA 0.485 4.965 4.480 -0.001 0.000 0.340 394 M C -0.723 175.342 176.300 -0.392 0.000 1.166 394 M CA 0.252 55.073 55.300 -0.798 0.000 1.115 394 M CB 0.797 32.513 32.600 -1.474 0.000 1.606 394 M HN 0.621 nan 8.290 nan 0.000 0.448 395 V N 5.653 125.389 119.914 -0.297 0.000 2.588 395 V HA 0.236 4.356 4.120 -0.001 0.000 0.304 395 V C 1.118 177.086 176.094 -0.210 0.000 1.042 395 V CA -0.075 62.105 62.300 -0.200 0.000 0.877 395 V CB 1.995 33.756 31.823 -0.104 0.000 0.996 395 V HN 1.036 nan 8.190 nan 0.000 0.425 396 T N -0.532 113.841 114.554 -0.302 0.000 2.851 396 T HA -0.074 4.275 4.350 -0.001 0.000 0.262 396 T C 0.928 175.483 174.700 -0.241 0.000 1.043 396 T CA 1.086 62.952 62.100 -0.389 0.000 1.140 396 T CB -0.156 68.230 68.868 -0.804 0.000 0.872 396 T HN 0.657 nan 8.240 nan 0.000 0.446 397 D N 0.572 120.912 120.400 -0.100 0.000 3.059 397 D HA -0.127 4.512 4.640 -0.001 0.000 0.220 397 D C -0.278 176.011 176.300 -0.018 0.000 1.169 397 D CA 0.726 54.786 54.000 0.101 0.000 0.902 397 D CB -1.491 39.367 40.800 0.097 0.000 1.116 397 D HN 0.509 nan 8.370 nan 0.000 0.417 398 S N -1.468 114.132 115.700 -0.167 0.000 2.585 398 S HA 0.409 4.878 4.470 -0.001 0.000 0.277 398 S C 1.329 175.882 174.600 -0.079 0.000 1.241 398 S CA -0.444 57.640 58.200 -0.194 0.000 1.041 398 S CB 1.235 64.285 63.200 -0.251 0.000 0.987 398 S HN 0.153 nan 8.310 nan 0.000 0.512 399 R N 1.151 121.551 120.500 -0.166 0.000 2.362 399 R HA 0.150 4.489 4.340 -0.001 0.000 0.227 399 R C -0.279 175.977 176.300 -0.075 0.000 0.905 399 R CA 0.216 56.238 56.100 -0.131 0.000 1.067 399 R CB 0.136 30.276 30.300 -0.267 0.000 1.078 399 R HN 0.511 nan 8.270 nan 0.000 0.516 400 K N -0.215 120.155 120.400 -0.051 0.000 2.535 400 K HA 0.242 4.561 4.320 -0.001 0.000 0.250 400 K C 0.333 176.953 176.600 0.032 0.000 0.948 400 K CA -0.675 55.583 56.287 -0.049 0.000 0.796 400 K CB 1.753 34.147 32.500 -0.177 0.000 1.216 400 K HN -0.191 nan 8.250 nan 0.000 0.432 401 L N 2.029 123.254 121.223 0.003 0.000 1.978 401 L HA -0.294 4.045 4.340 -0.001 0.000 0.218 401 L C 2.161 179.019 176.870 -0.020 0.000 1.075 401 L CA 1.798 56.593 54.840 -0.074 0.000 0.767 401 L CB -0.574 41.501 42.059 0.026 0.000 0.890 401 L HN 0.739 nan 8.230 nan 0.000 0.434 402 L N -1.124 120.032 121.223 -0.111 0.000 2.051 402 L HA -0.286 4.053 4.340 -0.001 0.000 0.214 402 L C 2.709 179.594 176.870 0.024 0.000 1.076 402 L CA 1.463 56.263 54.840 -0.067 0.000 0.758 402 L CB -0.880 41.103 42.059 -0.127 0.000 0.890 402 L HN 0.291 nan 8.230 nan 0.000 0.433 403 S N -0.257 115.447 115.700 0.006 0.000 2.380 403 S HA -0.210 4.259 4.470 -0.001 0.000 0.229 403 S C 1.779 176.387 174.600 0.013 0.000 1.043 403 S CA 1.481 59.646 58.200 -0.058 0.000 1.038 403 S CB -0.390 62.697 63.200 -0.188 0.000 0.872 403 S HN 0.225 nan 8.310 nan 0.000 0.456 404 F N 1.496 121.375 119.950 -0.119 0.000 2.063 404 F HA -0.234 4.293 4.527 -0.001 0.000 0.297 404 F C 2.574 178.356 175.800 -0.031 0.000 1.099 404 F CA 1.475 59.426 58.000 -0.081 0.000 1.220 404 F CB -1.256 37.708 39.000 -0.061 0.000 0.972 404 F HN 0.321 nan 8.300 nan 0.000 0.487 405 G N -1.407 107.513 108.800 0.201 0.000 2.394 405 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.215 405 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.215 405 G C 1.724 176.714 174.900 0.151 0.000 1.165 405 G CA 1.025 46.218 45.100 0.154 0.000 0.784 405 G HN 0.475 nan 8.290 nan 0.000 0.535 406 S N 0.682 116.462 115.700 0.133 0.000 2.357 406 S HA -0.003 4.466 4.470 -0.001 0.000 0.221 406 S C 2.282 177.006 174.600 0.207 0.000 1.031 406 S CA 0.685 58.996 58.200 0.186 0.000 0.982 406 S CB -0.304 63.013 63.200 0.196 0.000 0.853 406 S HN 0.249 nan 8.310 nan 0.000 0.458 407 R N 1.103 121.615 120.500 0.020 0.000 2.096 407 R HA -0.069 4.270 4.340 -0.001 0.000 0.240 407 R C 2.526 178.916 176.300 0.150 0.000 1.139 407 R CA 1.908 57.998 56.100 -0.017 0.000 0.952 407 R CB -1.656 28.479 30.300 -0.275 0.000 0.854 407 R HN 0.469 nan 8.270 nan 0.000 0.436 408 T N 0.893 115.513 114.554 0.109 0.000 2.833 408 T HA -0.151 4.199 4.350 -0.001 0.000 0.269 408 T C 1.733 176.613 174.700 0.300 0.000 1.054 408 T CA 1.413 63.619 62.100 0.177 0.000 1.135 408 T CB -0.028 68.921 68.868 0.135 0.000 0.869 408 T HN 0.417 nan 8.240 nan 0.000 0.466 409 E N 0.557 120.932 120.200 0.293 0.000 2.015 409 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 409 E C 2.273 179.061 176.600 0.313 0.000 0.991 409 E CA 0.922 57.533 56.400 0.351 0.000 0.802 409 E CB -0.221 29.675 29.700 0.328 0.000 0.759 409 E HN 0.388 nan 8.360 nan 0.000 0.447 410 M N 0.149 119.944 119.600 0.325 0.000 2.088 410 M HA -0.234 4.246 4.480 -0.001 0.000 0.256 410 M C 2.184 178.602 176.300 0.197 0.000 1.071 410 M CA 1.940 57.399 55.300 0.265 0.000 1.097 410 M CB -0.363 32.494 32.600 0.429 0.000 1.315 410 M HN 0.287 nan 8.290 nan 0.000 0.406 411 F N 0.943 120.989 119.950 0.160 0.000 2.065 411 F HA -0.265 4.262 4.527 -0.001 0.000 0.298 411 F C 2.310 178.177 175.800 0.112 0.000 1.112 411 F CA 2.026 60.101 58.000 0.124 0.000 1.212 411 F CB -0.466 38.606 39.000 0.120 0.000 0.975 411 F HN 0.114 nan 8.300 nan 0.000 0.476 412 R N -0.078 120.526 120.500 0.173 0.000 2.152 412 R HA -0.100 4.239 4.340 -0.001 0.000 0.232 412 R C 2.348 178.704 176.300 0.094 0.000 1.117 412 R CA 1.301 57.489 56.100 0.147 0.000 0.981 412 R CB -0.313 30.231 30.300 0.407 0.000 0.870 412 R HN 0.373 nan 8.270 nan 0.000 0.451 413 R N 0.055 120.519 120.500 -0.060 0.000 2.062 413 R HA -0.050 4.290 4.340 -0.001 0.000 0.229 413 R C 2.327 178.472 176.300 -0.258 0.000 1.128 413 R CA 1.248 57.126 56.100 -0.370 0.000 0.960 413 R CB -0.378 29.577 30.300 -0.575 0.000 0.855 413 R HN 0.039 nan 8.270 nan 0.000 0.432 414 V N 1.769 121.535 119.914 -0.247 0.000 2.307 414 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 414 V C 2.296 178.256 176.094 -0.223 0.000 1.045 414 V CA 1.522 63.690 62.300 -0.222 0.000 1.024 414 V CB -0.533 31.182 31.823 -0.181 0.000 0.651 414 V HN 0.236 nan 8.190 nan 0.000 0.449 415 L N 1.417 122.430 121.223 -0.351 0.000 2.012 415 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 415 L C 2.644 179.435 176.870 -0.132 0.000 1.073 415 L CA 2.747 57.403 54.840 -0.307 0.000 0.748 415 L CB -0.880 40.887 42.059 -0.486 0.000 0.891 415 L HN 0.498 nan 8.230 nan 0.000 0.431 416 S N -1.373 114.278 115.700 -0.083 0.000 2.453 416 S HA -0.152 4.318 4.470 -0.001 0.000 0.231 416 S C 1.859 176.444 174.600 -0.025 0.000 1.005 416 S CA 1.041 59.242 58.200 0.002 0.000 0.949 416 S CB -0.916 62.354 63.200 0.116 0.000 0.774 416 S HN 0.642 nan 8.310 nan 0.000 0.510 417 N N 1.236 119.889 118.700 -0.078 0.000 2.250 417 N HA 0.014 4.753 4.740 -0.001 0.000 0.181 417 N C 1.499 176.980 175.510 -0.049 0.000 1.017 417 N CA 1.235 54.240 53.050 -0.074 0.000 0.866 417 N CB -0.400 38.019 38.487 -0.113 0.000 0.985 417 N HN 0.260 nan 8.380 nan 0.000 0.429 418 V N -0.278 119.603 119.914 -0.056 0.000 2.307 418 V HA -0.152 3.967 4.120 -0.001 0.000 0.245 418 V C 2.164 178.250 176.094 -0.013 0.000 1.045 418 V CA 1.295 63.574 62.300 -0.034 0.000 1.024 418 V CB -0.376 31.424 31.823 -0.038 0.000 0.651 418 V HN 0.175 nan 8.190 nan 0.000 0.449 419 V N 0.641 120.551 119.914 -0.007 0.000 2.453 419 V HA -0.102 4.017 4.120 -0.001 0.000 0.247 419 V C 2.621 178.723 176.094 0.015 0.000 1.048 419 V CA 1.843 64.151 62.300 0.014 0.000 1.049 419 V CB -1.303 30.537 31.823 0.028 0.000 0.672 419 V HN 0.605 nan 8.190 nan 0.000 0.457 420 G N -0.352 108.454 108.800 0.010 0.000 2.529 420 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.219 420 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.219 420 G C 1.466 176.371 174.900 0.008 0.000 1.177 420 G CA 1.078 46.186 45.100 0.013 0.000 0.773 420 G HN 0.525 nan 8.290 nan 0.000 0.573 421 E N -0.191 120.010 120.200 0.001 0.000 2.097 421 E HA -0.153 4.197 4.350 -0.001 0.000 0.196 421 E C 2.666 179.270 176.600 0.006 0.000 1.000 421 E CA 1.231 57.632 56.400 0.001 0.000 0.804 421 E CB -0.208 29.490 29.700 -0.003 0.000 0.740 421 E HN 0.492 nan 8.360 nan 0.000 0.454 422 M N 0.048 119.652 119.600 0.008 0.000 2.229 422 M HA -0.136 4.344 4.480 -0.001 0.000 0.264 422 M C 2.385 178.693 176.300 0.013 0.000 1.063 422 M CA 0.857 56.164 55.300 0.011 0.000 1.114 422 M CB -0.029 32.578 32.600 0.013 0.000 1.387 422 M HN -0.021 nan 8.290 nan 0.000 0.420 423 V N 0.479 120.403 119.914 0.016 0.000 2.343 423 V HA -0.237 3.882 4.120 -0.001 0.000 0.247 423 V C 2.121 178.224 176.094 0.015 0.000 1.051 423 V CA 1.821 64.132 62.300 0.018 0.000 1.036 423 V CB -0.637 31.199 31.823 0.023 0.000 0.654 423 V HN 0.474 nan 8.190 nan 0.000 0.451 424 E N -0.069 120.139 120.200 0.013 0.000 2.152 424 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 424 E C 1.841 178.447 176.600 0.010 0.000 0.983 424 E CA 0.653 57.060 56.400 0.012 0.000 0.818 424 E CB -0.062 29.645 29.700 0.011 0.000 0.758 424 E HN 0.569 nan 8.360 nan 0.000 0.467 425 K N -0.074 120.331 120.400 0.009 0.000 2.505 425 K HA 0.069 4.388 4.320 -0.001 0.000 0.192 425 K C 0.756 177.361 176.600 0.008 0.000 1.025 425 K CA 0.396 56.688 56.287 0.008 0.000 1.086 425 K CB 0.482 32.987 32.500 0.008 0.000 0.840 425 K HN 0.169 nan 8.250 nan 0.000 0.514 426 G N 2.009 110.815 108.800 0.009 0.000 2.176 426 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.252 426 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.252 426 G C 0.455 175.360 174.900 0.008 0.000 1.024 426 G CA 0.303 45.409 45.100 0.009 0.000 0.755 426 G HN 0.459 nan 8.290 nan 0.000 0.507 427 Q N -1.158 118.647 119.800 0.009 0.000 2.396 427 Q HA 0.406 4.745 4.340 -0.001 0.000 0.209 427 Q C 0.877 176.883 176.000 0.011 0.000 0.906 427 Q CA 0.648 56.455 55.803 0.008 0.000 0.927 427 Q CB 0.911 29.654 28.738 0.007 0.000 1.069 427 Q HN 0.684 nan 8.270 nan 0.000 0.523 428 I N 1.485 122.064 120.570 0.015 0.000 2.548 428 I HA 0.305 4.475 4.170 -0.001 0.000 0.287 428 I C -2.555 173.574 176.117 0.021 0.000 1.103 428 I CA -2.512 58.800 61.300 0.020 0.000 1.049 428 I CB 2.256 40.273 38.000 0.028 0.000 1.232 428 I HN -0.221 nan 8.210 nan 0.000 0.429 429 P HA 0.128 nan 4.420 nan 0.000 0.267 429 P C 0.932 178.248 177.300 0.027 0.000 1.200 429 P CA 0.014 63.126 63.100 0.020 0.000 0.772 429 P CB 1.140 32.849 31.700 0.016 0.000 0.855 430 I N 2.228 122.814 120.570 0.026 0.000 2.361 430 I HA -0.255 3.914 4.170 -0.001 0.000 0.251 430 I C 2.088 178.226 176.117 0.036 0.000 1.133 430 I CA 1.535 62.854 61.300 0.031 0.000 1.413 430 I CB -0.013 38.004 38.000 0.028 0.000 1.073 430 I HN 0.362 nan 8.210 nan 0.000 0.424 431 K N 0.963 121.383 120.400 0.032 0.000 2.026 431 K HA -0.209 4.111 4.320 -0.001 0.000 0.208 431 K C 1.841 178.469 176.600 0.047 0.000 1.048 431 K CA 1.870 58.178 56.287 0.036 0.000 0.929 431 K CB -0.134 32.383 32.500 0.028 0.000 0.713 431 K HN 0.397 nan 8.250 nan 0.000 0.439 432 E N 0.476 120.704 120.200 0.046 0.000 2.285 432 E HA -0.097 4.253 4.350 -0.001 0.000 0.194 432 E C 1.961 178.611 176.600 0.085 0.000 0.997 432 E CA 0.903 57.341 56.400 0.063 0.000 0.845 432 E CB -0.226 29.501 29.700 0.046 0.000 0.782 432 E HN 0.433 nan 8.360 nan 0.000 0.491 433 A N 2.699 125.560 122.820 0.068 0.000 1.858 433 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 433 A C 2.320 179.951 177.584 0.079 0.000 1.190 433 A CA 1.478 53.558 52.037 0.072 0.000 0.617 433 A CB -0.528 18.504 19.000 0.054 0.000 0.827 433 A HN 0.111 nan 8.150 nan 0.000 0.443 434 R N -0.270 120.270 120.500 0.067 0.000 2.103 434 R HA -0.204 4.135 4.340 -0.001 0.000 0.242 434 R C 2.082 178.433 176.300 0.085 0.000 1.142 434 R CA 1.835 57.975 56.100 0.066 0.000 0.960 434 R CB -0.446 29.885 30.300 0.052 0.000 0.858 434 R HN 0.703 nan 8.270 nan 0.000 0.439 435 E N 0.510 120.771 120.200 0.102 0.000 2.106 435 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 435 E C 1.929 178.638 176.600 0.182 0.000 0.984 435 E CA 0.767 57.250 56.400 0.138 0.000 0.806 435 E CB -0.078 29.707 29.700 0.143 0.000 0.750 435 E HN 0.102 nan 8.360 nan 0.000 0.458 436 L N 0.523 121.856 121.223 0.184 0.000 2.005 436 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 436 L C 2.213 179.158 176.870 0.124 0.000 1.072 436 L CA 1.463 56.425 54.840 0.204 0.000 0.744 436 L CB -0.692 41.485 42.059 0.197 0.000 0.895 436 L HN -0.031 nan 8.230 nan 0.000 0.433 437 V N 0.196 120.175 119.914 0.108 0.000 2.332 437 V HA -0.328 3.791 4.120 -0.001 0.000 0.248 437 V C 2.808 178.960 176.094 0.096 0.000 1.055 437 V CA 2.300 64.654 62.300 0.089 0.000 1.038 437 V CB -0.513 31.357 31.823 0.078 0.000 0.651 437 V HN 0.666 nan 8.190 nan 0.000 0.450 438 K N -0.924 119.537 120.400 0.103 0.000 2.097 438 K HA -0.250 4.069 4.320 -0.001 0.000 0.205 438 K C 2.167 178.841 176.600 0.124 0.000 1.050 438 K CA 1.878 58.230 56.287 0.107 0.000 0.938 438 K CB -0.295 32.264 32.500 0.098 0.000 0.718 438 K HN 0.677 nan 8.250 nan 0.000 0.442 439 H N 0.159 119.224 119.070 -0.008 0.000 2.321 439 H HA -0.061 4.495 4.556 -0.001 0.000 0.300 439 H C 1.666 176.935 175.328 -0.098 0.000 1.087 439 H CA 2.071 58.053 56.048 -0.110 0.000 1.319 439 H CB -0.117 29.398 29.762 -0.412 0.000 1.379 439 H HN 0.013 nan 8.280 nan 0.000 0.501 440 V N -0.196 119.642 119.914 -0.126 0.000 2.515 440 V HA -0.177 3.942 4.120 -0.001 0.000 0.250 440 V C 2.263 178.386 176.094 0.049 0.000 1.058 440 V CA 1.889 64.144 62.300 -0.075 0.000 1.064 440 V CB -0.398 31.468 31.823 0.073 0.000 0.675 440 V HN 0.462 nan 8.190 nan 0.000 0.461 441 S N -2.237 113.538 115.700 0.124 0.000 2.496 441 S HA 0.019 4.488 4.470 -0.001 0.000 0.224 441 S C 1.209 175.935 174.600 0.210 0.000 0.996 441 S CA 1.097 59.425 58.200 0.215 0.000 0.927 441 S CB 0.010 63.342 63.200 0.219 0.000 0.774 441 S HN 0.734 nan 8.310 nan 0.000 0.524 442 Y N 0.642 120.934 120.300 -0.013 0.000 3.211 442 Y HA 0.107 4.657 4.550 -0.001 0.000 0.149 442 Y C 0.714 176.587 175.900 -0.045 0.000 0.903 442 Y CA 0.079 58.175 58.100 -0.007 0.000 1.888 442 Y CB -0.265 38.204 38.460 0.016 0.000 1.355 442 Y HN -0.052 nan 8.280 nan 0.000 0.280 443 D N 0.727 121.193 120.400 0.111 0.000 2.106 443 D HA -0.162 4.478 4.640 -0.001 0.000 0.191 443 D C 2.114 178.298 176.300 -0.193 0.000 0.997 443 D CA 1.928 55.933 54.000 0.009 0.000 0.834 443 D CB -1.016 39.904 40.800 0.199 0.000 0.956 443 D HN 0.608 nan 8.370 nan 0.000 0.448 444 G N 1.716 110.153 108.800 -0.604 0.000 2.545 444 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 444 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 444 G C -0.755 173.956 174.900 -0.316 0.000 1.218 444 G CA 1.128 45.765 45.100 -0.772 0.000 0.787 444 G HN 0.310 nan 8.290 nan 0.000 0.571 445 P HA -0.033 nan 4.420 nan 0.000 0.216 445 P C 1.720 179.004 177.300 -0.027 0.000 1.150 445 P CA 1.566 64.618 63.100 -0.079 0.000 0.837 445 P CB -0.024 31.651 31.700 -0.041 0.000 0.786 446 K N -0.267 120.093 120.400 -0.066 0.000 2.057 446 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 446 K C 2.002 178.648 176.600 0.076 0.000 1.049 446 K CA 1.486 57.828 56.287 0.092 0.000 0.931 446 K CB -0.575 31.816 32.500 -0.182 0.000 0.714 446 K HN -0.035 nan 8.250 nan 0.000 0.440 447 A N 0.859 123.660 122.820 -0.032 0.000 1.929 447 A HA -0.104 4.216 4.320 -0.001 0.000 0.216 447 A C 1.983 179.492 177.584 -0.125 0.000 1.176 447 A CA 1.046 53.068 52.037 -0.025 0.000 0.628 447 A CB -0.474 18.533 19.000 0.013 0.000 0.816 447 A HN 0.367 nan 8.150 nan 0.000 0.444 448 L N -1.753 119.331 121.223 -0.232 0.000 2.027 448 L HA 0.014 4.354 4.340 -0.001 0.000 0.206 448 L C 1.983 178.475 176.870 -0.630 0.000 1.074 448 L CA 2.014 56.582 54.840 -0.452 0.000 0.745 448 L CB -0.538 41.158 42.059 -0.605 0.000 0.898 448 L HN 0.350 nan 8.230 nan 0.000 0.433 449 F N -2.220 117.349 119.950 -0.634 0.000 2.530 449 F HA 0.207 4.733 4.527 -0.001 0.000 0.292 449 F C 0.620 175.795 175.800 -1.040 0.000 1.109 449 F CA -0.041 57.377 58.000 -0.971 0.000 1.450 449 F CB 0.034 38.153 39.000 -1.469 0.000 1.114 449 F HN -0.100 nan 8.300 nan 0.000 0.560 450 F N 0.000 119.997 119.950 0.079 0.000 2.286 450 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 450 F CA 0.000 58.020 58.000 0.033 0.000 1.383 450 F CB 0.000 39.007 39.000 0.011 0.000 1.145 450 F HN 0.000 nan 8.300 nan 0.000 0.574