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 1g4v_1_A DATA FIRST_RESID 5 DATA SEQUENCE MFENITAAPA DPILGLADLF RADERPGKIN LGIGVYKDET GKTPVLTSVK DATA SEQUENCE KAEQYLLENE XTTKNYLGID GIPEFGRCTQ ELLFGKGSAL INDKRARTAQ DATA SEQUENCE TPGGTGALRV AADFLAKNTS VKXXRXXXVW VSNPSWPNHK SVFNSAGLXE DATA SEQUENCE VREYAYYDAE NHTLDFDALI NSLNEAQAGD VVLFHGCCHA PTGIDPTLEQ DATA SEQUENCE WQTLAQLSVE KGWLPLFDFA FQGFARGXLE EDAEGLRAFA AMHKELIVAS DATA SEQUENCE SYSKNFGLYN ERVGACTLVA ADSETVDRAF SQMKAAIRAN YSNPPAHGAS DATA SEQUENCE VVATILSNDA LRAIWEQELT DMRQRIQRMR QLFVNTLQEK GANRDFSFII DATA SEQUENCE KQNGMFSFSG LTKEQVLRLR EEFGVYAVAS GRVNVAGMTP DNMAPLCEAI DATA SEQUENCE VAXVL 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.219 176.300 -0.136 0.000 1.140 5 M CA 0.000 55.108 55.300 -0.319 0.000 0.988 5 M CB 0.000 32.271 32.600 -0.548 0.000 1.302 6 F N -0.617 119.332 119.950 -0.002 0.000 2.706 6 F HA 0.393 4.929 4.527 0.016 0.000 0.313 6 F C 1.803 177.602 175.800 -0.002 0.000 1.096 6 F CA -0.247 57.752 58.000 -0.002 0.000 1.219 6 F CB 0.237 39.236 39.000 -0.002 0.000 1.051 6 F HN 0.095 nan 8.300 nan 0.000 0.568 7 E N 1.412 121.685 120.200 0.121 0.000 2.153 7 E HA -0.161 4.198 4.350 0.016 0.000 0.194 7 E C 0.847 177.486 176.600 0.066 0.000 0.988 7 E CA 0.916 57.363 56.400 0.077 0.000 0.811 7 E CB -0.057 29.661 29.700 0.030 0.000 0.746 7 E HN 0.361 nan 8.360 nan 0.000 0.466 8 N N 0.604 119.343 118.700 0.064 0.000 2.376 8 N HA 0.127 4.876 4.740 0.016 0.000 0.249 8 N C -0.348 175.195 175.510 0.054 0.000 1.140 8 N CA -0.057 53.021 53.050 0.047 0.000 0.870 8 N CB 0.434 38.940 38.487 0.032 0.000 1.124 8 N HN 0.145 nan 8.380 nan 0.000 0.505 9 I N 1.114 121.727 120.570 0.072 0.000 2.396 9 I HA -0.018 4.162 4.170 0.016 0.000 0.289 9 I C 0.745 176.877 176.117 0.025 0.000 1.056 9 I CA 0.250 61.582 61.300 0.053 0.000 1.365 9 I CB 1.016 39.049 38.000 0.055 0.000 1.407 9 I HN -0.155 nan 8.210 nan 0.000 0.509 10 T N 6.554 121.116 114.554 0.013 0.000 2.832 10 T HA 0.380 4.739 4.350 0.016 0.000 0.296 10 T C 0.306 175.003 174.700 -0.005 0.000 0.968 10 T CA -0.579 61.524 62.100 0.005 0.000 1.107 10 T CB 0.451 69.320 68.868 0.003 0.000 0.916 10 T HN 0.678 nan 8.240 nan 0.000 0.517 11 A N 3.716 126.533 122.820 -0.005 0.000 2.498 11 A HA 0.570 4.900 4.320 0.016 0.000 0.239 11 A C 0.799 178.373 177.584 -0.016 0.000 1.068 11 A CA -0.157 51.872 52.037 -0.012 0.000 0.766 11 A CB -0.182 18.813 19.000 -0.008 0.000 1.003 11 A HN 1.117 nan 8.150 nan 0.000 0.497 12 A N 3.278 126.085 122.820 -0.022 0.000 2.407 12 A HA 0.570 4.900 4.320 0.016 0.000 0.248 12 A C -1.768 175.804 177.584 -0.020 0.000 1.082 12 A CA -1.011 51.011 52.037 -0.025 0.000 0.785 12 A CB -0.839 18.142 19.000 -0.031 0.000 1.020 12 A HN 0.756 nan 8.150 nan 0.000 0.489 13 P HA 0.352 nan 4.420 nan 0.000 0.269 13 P C -0.247 177.045 177.300 -0.015 0.000 1.215 13 P CA 0.029 63.119 63.100 -0.017 0.000 0.780 13 P CB 0.457 32.144 31.700 -0.022 0.000 0.898 14 A N 1.762 124.577 122.820 -0.008 0.000 2.522 14 A HA 0.043 4.372 4.320 0.016 0.000 0.256 14 A C 0.491 178.072 177.584 -0.005 0.000 1.086 14 A CA -0.121 51.915 52.037 -0.002 0.000 0.763 14 A CB -0.517 18.487 19.000 0.007 0.000 1.024 14 A HN 0.564 nan 8.150 nan 0.000 0.502 15 D N 4.688 125.085 120.400 -0.006 0.000 2.502 15 D HA -0.010 4.640 4.640 0.016 0.000 0.249 15 D C -0.930 175.368 176.300 -0.002 0.000 1.188 15 D CA -1.046 52.948 54.000 -0.010 0.000 0.890 15 D CB 0.835 41.631 40.800 -0.006 0.000 1.140 15 D HN 0.348 nan 8.370 nan 0.000 0.505 16 P HA -0.166 nan 4.420 nan 0.000 0.222 16 P C 1.205 178.512 177.300 0.012 0.000 1.139 16 P CA 1.211 64.308 63.100 -0.005 0.000 0.790 16 P CB 0.083 31.766 31.700 -0.028 0.000 0.757 17 I N -6.278 114.301 120.570 0.016 0.000 4.317 17 I HA 0.103 4.282 4.170 0.016 0.000 0.289 17 I C 2.047 178.186 176.117 0.036 0.000 1.164 17 I CA -0.046 61.273 61.300 0.031 0.000 1.312 17 I CB -0.678 37.339 38.000 0.029 0.000 1.569 17 I HN -0.341 nan 8.210 nan 0.000 0.450 18 L N 2.340 123.578 121.223 0.025 0.000 2.270 18 L HA -0.127 4.223 4.340 0.016 0.000 0.217 18 L C 2.552 179.443 176.870 0.034 0.000 1.107 18 L CA 1.919 56.774 54.840 0.024 0.000 0.772 18 L CB -0.814 41.254 42.059 0.015 0.000 0.902 18 L HN 0.617 nan 8.230 nan 0.000 0.439 19 G N -0.496 108.328 108.800 0.041 0.000 2.440 19 G HA2 -0.240 3.729 3.960 0.016 0.000 0.218 19 G HA3 -0.240 3.729 3.960 0.016 0.000 0.218 19 G C 1.500 176.451 174.900 0.084 0.000 1.154 19 G CA 0.291 45.424 45.100 0.054 0.000 0.767 19 G HN 0.142 nan 8.290 nan 0.000 0.552 20 L N 1.090 122.374 121.223 0.102 0.000 2.046 20 L HA -0.033 4.316 4.340 0.016 0.000 0.208 20 L C 3.324 180.254 176.870 0.100 0.000 1.077 20 L CA 1.857 56.793 54.840 0.161 0.000 0.747 20 L CB -1.387 40.771 42.059 0.166 0.000 0.896 20 L HN 0.345 nan 8.230 nan 0.000 0.432 21 A N 0.194 123.044 122.820 0.049 0.000 1.859 21 A HA -0.277 4.052 4.320 0.016 0.000 0.217 21 A C 1.995 179.616 177.584 0.062 0.000 1.198 21 A CA 2.352 54.406 52.037 0.028 0.000 0.629 21 A CB -0.848 18.160 19.000 0.013 0.000 0.830 21 A HN 0.426 nan 8.150 nan 0.000 0.446 22 D N -0.513 119.916 120.400 0.048 0.000 2.117 22 D HA -0.090 4.559 4.640 0.016 0.000 0.198 22 D C 1.899 178.219 176.300 0.034 0.000 0.982 22 D CA 0.974 54.996 54.000 0.037 0.000 0.828 22 D CB -0.230 40.587 40.800 0.029 0.000 0.967 22 D HN 0.376 nan 8.370 nan 0.000 0.464 23 L N -0.256 121.007 121.223 0.067 0.000 1.989 23 L HA -0.194 4.155 4.340 0.016 0.000 0.211 23 L C 2.160 179.032 176.870 0.002 0.000 1.071 23 L CA 1.177 56.076 54.840 0.099 0.000 0.749 23 L CB -0.260 41.931 42.059 0.220 0.000 0.890 23 L HN 0.058 nan 8.230 nan 0.000 0.431 24 F N 0.968 120.692 119.950 -0.376 0.000 2.065 24 F HA -0.255 4.281 4.527 0.015 0.000 0.298 24 F C 2.029 177.589 175.800 -0.400 0.000 1.112 24 F CA 1.406 58.864 58.000 -0.904 0.000 1.212 24 F CB -0.309 38.139 39.000 -0.921 0.000 0.975 24 F HN -0.072 nan 8.300 nan 0.000 0.476 25 R N 0.905 121.303 120.500 -0.170 0.000 4.113 25 R HA 0.306 4.655 4.340 0.016 0.000 0.179 25 R C -0.630 175.576 176.300 -0.158 0.000 1.781 25 R CA 0.851 56.840 56.100 -0.184 0.000 1.402 25 R CB -0.903 29.402 30.300 0.009 0.000 1.375 25 R HN 0.461 nan 8.270 nan 0.000 0.786 26 A N 1.956 124.641 122.820 -0.225 0.000 2.377 26 A HA 0.041 4.371 4.320 0.016 0.000 0.219 26 A C -0.928 176.579 177.584 -0.128 0.000 2.798 26 A CA -0.512 51.450 52.037 -0.125 0.000 1.596 26 A CB 0.134 19.100 19.000 -0.056 0.000 0.371 26 A HN 0.480 nan 8.150 nan 0.000 0.580 27 D N 1.522 121.783 120.400 -0.231 0.000 2.414 27 D HA 0.234 4.884 4.640 0.016 0.000 0.232 27 D C 0.918 177.119 176.300 -0.164 0.000 1.070 27 D CA -0.129 53.773 54.000 -0.163 0.000 0.839 27 D CB 1.182 41.875 40.800 -0.177 0.000 1.079 27 D HN 0.401 nan 8.370 nan 0.000 0.521 28 E N 2.739 122.884 120.200 -0.093 0.000 2.515 28 E HA -0.121 4.238 4.350 0.016 0.000 0.201 28 E C 0.010 176.572 176.600 -0.063 0.000 1.071 28 E CA 0.085 56.439 56.400 -0.076 0.000 0.880 28 E CB 0.079 29.750 29.700 -0.049 0.000 0.828 28 E HN 0.103 nan 8.360 nan 0.000 0.540 29 R N 2.161 122.627 120.500 -0.057 0.000 2.296 29 R HA 0.181 4.530 4.340 0.016 0.000 0.323 29 R C -1.961 174.316 176.300 -0.038 0.000 1.067 29 R CA -2.343 53.741 56.100 -0.026 0.000 0.946 29 R CB 0.541 30.845 30.300 0.006 0.000 0.991 29 R HN 0.036 nan 8.270 nan 0.000 0.448 30 P HA 0.193 nan 4.420 nan 0.000 0.258 30 P C 0.430 177.749 177.300 0.031 0.000 1.416 30 P CA 0.122 63.215 63.100 -0.012 0.000 0.927 30 P CB 0.822 32.514 31.700 -0.012 0.000 1.444 31 G N 0.218 109.050 108.800 0.053 0.000 3.126 31 G HA2 0.000 3.970 3.960 0.016 0.000 0.224 31 G HA3 0.000 3.970 3.960 0.016 0.000 0.224 31 G C 0.319 175.299 174.900 0.134 0.000 1.142 31 G CA -0.250 44.900 45.100 0.083 0.000 0.759 31 G HN 0.289 nan 8.290 nan 0.000 0.550 32 K N 0.324 120.814 120.400 0.149 0.000 2.355 32 K HA 0.460 4.790 4.320 0.016 0.000 0.270 32 K C -0.824 176.006 176.600 0.384 0.000 1.003 32 K CA 0.043 56.499 56.287 0.282 0.000 0.957 32 K CB 1.148 33.762 32.500 0.191 0.000 0.939 32 K HN 0.021 nan 8.250 nan 0.000 0.482 33 I N 1.810 122.652 120.570 0.454 0.000 2.499 33 I HA 0.145 4.324 4.170 0.016 0.000 0.288 33 I C -0.903 175.305 176.117 0.151 0.000 1.048 33 I CA -1.027 60.427 61.300 0.256 0.000 1.062 33 I CB 1.968 40.054 38.000 0.143 0.000 1.238 33 I HN 0.690 nan 8.210 nan 0.000 0.426 34 N N 7.001 125.530 118.700 -0.285 0.000 2.457 34 N HA 0.376 5.125 4.740 0.016 0.000 0.250 34 N C -0.131 175.242 175.510 -0.229 0.000 0.982 34 N CA -0.253 52.488 53.050 -0.516 0.000 0.941 34 N CB 1.440 39.147 38.487 -1.302 0.000 1.120 34 N HN 0.655 nan 8.380 nan 0.000 0.505 35 L N 1.971 123.147 121.223 -0.078 0.000 2.667 35 L HA 0.330 4.680 4.340 0.016 0.000 0.232 35 L C 1.562 178.431 176.870 -0.002 0.000 1.138 35 L CA -0.049 54.759 54.840 -0.054 0.000 0.921 35 L CB 0.579 42.619 42.059 -0.032 0.000 1.180 35 L HN 0.549 nan 8.230 nan 0.000 0.487 36 G N 0.196 108.991 108.800 -0.009 0.000 3.605 36 G HA2 0.124 4.094 3.960 0.016 0.000 0.277 36 G HA3 0.124 4.094 3.960 0.016 0.000 0.277 36 G C 1.313 176.227 174.900 0.024 0.000 1.093 36 G CA -0.288 44.837 45.100 0.043 0.000 0.821 36 G HN 0.407 nan 8.290 nan 0.000 0.532 37 I N -2.198 118.361 120.570 -0.019 0.000 2.700 37 I HA 0.088 4.268 4.170 0.016 0.000 0.261 37 I C 1.892 178.039 176.117 0.052 0.000 1.219 37 I CA 0.657 61.935 61.300 -0.038 0.000 1.463 37 I CB -0.356 37.575 38.000 -0.115 0.000 1.092 37 I HN 0.175 nan 8.210 nan 0.000 0.452 38 G N 1.404 110.341 108.800 0.228 0.000 2.225 38 G HA2 -0.270 3.700 3.960 0.016 0.000 0.272 38 G HA3 -0.270 3.700 3.960 0.016 0.000 0.272 38 G C 0.165 175.213 174.900 0.248 0.000 0.996 38 G CA 0.680 45.998 45.100 0.363 0.000 0.710 38 G HN 0.457 nan 8.290 nan 0.000 0.522 39 V N -1.151 118.802 119.914 0.066 0.000 3.114 39 V HA 0.638 4.768 4.120 0.016 0.000 0.308 39 V C -0.342 175.755 176.094 0.005 0.000 1.168 39 V CA -1.456 60.817 62.300 -0.046 0.000 1.015 39 V CB 2.061 33.645 31.823 -0.398 0.000 1.050 39 V HN 0.375 nan 8.190 nan 0.000 0.433 40 Y N 3.298 123.633 120.300 0.058 0.000 2.336 40 Y HA 0.505 5.064 4.550 0.015 0.000 0.331 40 Y C 0.118 176.040 175.900 0.037 0.000 1.211 40 Y CA 0.344 58.491 58.100 0.078 0.000 1.346 40 Y CB 0.649 39.254 38.460 0.243 0.000 1.271 40 Y HN 0.528 nan 8.280 nan 0.000 0.538 41 K N 4.400 124.246 120.400 -0.922 0.000 2.464 41 K HA 0.210 4.540 4.320 0.016 0.000 0.253 41 K C -1.240 174.859 176.600 -0.835 0.000 0.933 41 K CA -1.061 54.881 56.287 -0.575 0.000 0.801 41 K CB 1.488 33.790 32.500 -0.330 0.000 1.271 41 K HN 0.761 nan 8.250 nan 0.000 0.430 42 D N 0.718 120.961 120.400 -0.262 0.000 2.440 42 D HA 0.005 4.654 4.640 0.016 0.000 0.269 42 D C 0.520 176.767 176.300 -0.089 0.000 1.249 42 D CA -0.140 53.819 54.000 -0.068 0.000 1.055 42 D CB 0.506 41.386 40.800 0.133 0.000 1.104 42 D HN 0.440 nan 8.370 nan 0.000 0.561 43 E N -1.235 118.954 120.200 -0.018 0.000 2.472 43 E HA -0.074 4.286 4.350 0.016 0.000 0.200 43 E C 0.997 177.587 176.600 -0.017 0.000 1.046 43 E CA 0.792 57.179 56.400 -0.022 0.000 0.871 43 E CB -0.323 29.378 29.700 0.002 0.000 0.806 43 E HN 0.468 nan 8.360 nan 0.000 0.533 44 T N -0.341 114.207 114.554 -0.010 0.000 3.065 44 T HA 0.148 4.507 4.350 0.016 0.000 0.252 44 T C 1.180 175.872 174.700 -0.015 0.000 1.099 44 T CA 0.640 62.739 62.100 -0.002 0.000 1.063 44 T CB 0.446 69.323 68.868 0.013 0.000 0.948 44 T HN 0.401 nan 8.240 nan 0.000 0.506 45 G N 1.746 110.520 108.800 -0.044 0.000 2.182 45 G HA2 -0.219 3.750 3.960 0.016 0.000 0.248 45 G HA3 -0.219 3.750 3.960 0.016 0.000 0.248 45 G C -0.134 174.737 174.900 -0.048 0.000 1.042 45 G CA 0.025 45.088 45.100 -0.062 0.000 0.775 45 G HN 0.447 nan 8.290 nan 0.000 0.501 46 K N -0.126 120.253 120.400 -0.034 0.000 2.318 46 K HA 0.734 5.063 4.320 0.016 0.000 0.249 46 K C 0.037 176.654 176.600 0.027 0.000 0.942 46 K CA -0.430 55.857 56.287 0.000 0.000 0.808 46 K CB 1.374 33.891 32.500 0.028 0.000 1.189 46 K HN -0.032 nan 8.250 nan 0.000 0.428 47 T N 5.027 119.609 114.554 0.046 0.000 3.262 47 T HA 0.339 4.699 4.350 0.016 0.000 0.374 47 T C -2.272 172.522 174.700 0.156 0.000 1.504 47 T CA -1.288 60.886 62.100 0.122 0.000 1.158 47 T CB 0.307 69.190 68.868 0.025 0.000 1.157 47 T HN 0.421 nan 8.240 nan 0.000 0.644 48 P HA 0.335 nan 4.420 nan 0.000 0.275 48 P C -0.409 176.989 177.300 0.165 0.000 1.266 48 P CA -0.767 62.420 63.100 0.144 0.000 0.793 48 P CB 0.501 32.279 31.700 0.128 0.000 1.074 49 V N 1.243 121.235 119.914 0.129 0.000 2.407 49 V HA 0.282 4.412 4.120 0.016 0.000 0.278 49 V C -0.147 176.012 176.094 0.108 0.000 1.037 49 V CA -0.812 61.565 62.300 0.128 0.000 0.900 49 V CB -0.238 31.651 31.823 0.111 0.000 0.983 49 V HN 0.307 nan 8.190 nan 0.000 0.459 50 L N 5.239 126.530 121.223 0.113 0.000 2.536 50 L HA 0.027 4.377 4.340 0.016 0.000 0.294 50 L C 1.921 178.838 176.870 0.079 0.000 1.257 50 L CA 0.507 55.404 54.840 0.094 0.000 0.850 50 L CB 0.035 42.164 42.059 0.117 0.000 1.105 50 L HN 0.821 nan 8.230 nan 0.000 0.517 51 T N -0.114 114.477 114.554 0.062 0.000 2.777 51 T HA -0.139 4.221 4.350 0.016 0.000 0.266 51 T C 1.932 176.666 174.700 0.056 0.000 1.040 51 T CA 1.634 63.765 62.100 0.051 0.000 1.141 51 T CB -0.049 68.840 68.868 0.035 0.000 0.868 51 T HN 0.879 nan 8.240 nan 0.000 0.444 52 S N 2.008 117.750 115.700 0.070 0.000 2.368 52 S HA -0.130 4.350 4.470 0.016 0.000 0.225 52 S C 2.347 176.985 174.600 0.063 0.000 1.030 52 S CA 1.346 59.591 58.200 0.075 0.000 0.999 52 S CB -1.127 62.152 63.200 0.132 0.000 0.844 52 S HN 0.488 nan 8.310 nan 0.000 0.459 53 V N 0.566 120.526 119.914 0.077 0.000 2.358 53 V HA -0.044 4.086 4.120 0.016 0.000 0.246 53 V C 2.316 178.438 176.094 0.048 0.000 1.047 53 V CA 1.592 63.925 62.300 0.055 0.000 1.035 53 V CB -0.791 31.074 31.823 0.070 0.000 0.658 53 V HN 0.223 nan 8.190 nan 0.000 0.452 54 K N 0.891 121.328 120.400 0.061 0.000 2.063 54 K HA -0.158 4.172 4.320 0.016 0.000 0.208 54 K C 2.221 178.857 176.600 0.060 0.000 1.048 54 K CA 2.105 58.430 56.287 0.062 0.000 0.928 54 K CB -0.398 32.137 32.500 0.059 0.000 0.713 54 K HN 0.593 nan 8.250 nan 0.000 0.442 55 K N 0.292 120.724 120.400 0.053 0.000 2.057 55 K HA -0.048 4.281 4.320 0.016 0.000 0.206 55 K C 2.218 178.861 176.600 0.073 0.000 1.050 55 K CA 1.097 57.418 56.287 0.057 0.000 0.935 55 K CB -0.153 32.370 32.500 0.038 0.000 0.715 55 K HN 0.087 nan 8.250 nan 0.000 0.439 56 A N 1.857 124.703 122.820 0.043 0.000 1.908 56 A HA -0.231 4.098 4.320 0.016 0.000 0.218 56 A C 1.898 179.540 177.584 0.096 0.000 1.181 56 A CA 1.610 53.669 52.037 0.037 0.000 0.627 56 A CB -0.388 18.593 19.000 -0.032 0.000 0.818 56 A HN 0.305 nan 8.150 nan 0.000 0.445 57 E N -1.176 119.066 120.200 0.069 0.000 2.106 57 E HA -0.221 4.138 4.350 0.016 0.000 0.192 57 E C 2.227 178.891 176.600 0.106 0.000 0.984 57 E CA 1.215 57.674 56.400 0.099 0.000 0.806 57 E CB -0.112 29.662 29.700 0.124 0.000 0.750 57 E HN 0.649 nan 8.360 nan 0.000 0.458 58 Q N 0.317 120.175 119.800 0.098 0.000 2.119 58 Q HA -0.197 4.153 4.340 0.016 0.000 0.201 58 Q C 1.753 177.797 176.000 0.074 0.000 0.972 58 Q CA 1.363 57.210 55.803 0.074 0.000 0.847 58 Q CB -0.456 28.323 28.738 0.068 0.000 0.903 58 Q HN 0.379 nan 8.270 nan 0.000 0.433 59 Y N 0.250 120.553 120.300 0.004 0.000 2.097 59 Y HA -0.229 4.329 4.550 0.014 0.000 0.282 59 Y C 1.743 177.641 175.900 -0.002 0.000 1.152 59 Y CA 2.061 60.159 58.100 -0.003 0.000 1.136 59 Y CB -0.345 38.107 38.460 -0.012 0.000 0.975 59 Y HN 0.150 nan 8.280 nan 0.000 0.498 60 L N -0.715 120.525 121.223 0.029 0.000 2.042 60 L HA -0.236 4.114 4.340 0.016 0.000 0.210 60 L C 2.448 179.276 176.870 -0.069 0.000 1.076 60 L CA 1.222 56.043 54.840 -0.031 0.000 0.749 60 L CB -0.862 41.238 42.059 0.068 0.000 0.893 60 L HN 0.341 nan 8.230 nan 0.000 0.432 61 L N 0.206 121.414 121.223 -0.025 0.000 2.012 61 L HA -0.224 4.126 4.340 0.016 0.000 0.210 61 L C 2.281 179.103 176.870 -0.080 0.000 1.073 61 L CA 1.884 56.705 54.840 -0.032 0.000 0.748 61 L CB -0.494 41.563 42.059 -0.004 0.000 0.891 61 L HN 0.211 nan 8.230 nan 0.000 0.431 62 E N -1.108 119.018 120.200 -0.123 0.000 2.358 62 E HA -0.088 4.272 4.350 0.016 0.000 0.195 62 E C 1.229 177.708 176.600 -0.202 0.000 1.010 62 E CA 0.949 57.263 56.400 -0.143 0.000 0.856 62 E CB 0.035 29.656 29.700 -0.132 0.000 0.795 62 E HN 0.604 nan 8.360 nan 0.000 0.504 63 N N -0.349 118.176 118.700 -0.292 0.000 2.273 63 N HA 0.049 4.798 4.740 0.016 0.000 0.192 63 N C 0.027 175.435 175.510 -0.169 0.000 1.132 63 N CA -0.060 52.818 53.050 -0.288 0.000 0.887 63 N CB 0.711 38.879 38.487 -0.532 0.000 1.048 63 N HN 0.002 nan 8.380 nan 0.000 0.490 67 T N 0.512 115.042 114.554 -0.040 0.000 2.977 67 T HA 0.493 4.852 4.350 0.016 0.000 0.345 67 T C -1.400 173.270 174.700 -0.051 0.000 1.562 67 T CA -0.596 61.477 62.100 -0.045 0.000 1.090 67 T CB 1.660 70.506 68.868 -0.037 0.000 1.383 67 T HN -0.049 nan 8.240 nan 0.000 0.484 68 K N 2.617 122.974 120.400 -0.072 0.000 2.498 68 K HA 0.194 4.523 4.320 0.016 0.000 0.207 68 K C 0.749 177.270 176.600 -0.133 0.000 1.033 68 K CA -0.325 55.910 56.287 -0.087 0.000 1.138 68 K CB -0.111 32.331 32.500 -0.096 0.000 0.860 68 K HN 0.630 nan 8.250 nan 0.000 0.490 69 N N 0.801 119.433 118.700 -0.113 0.000 2.374 69 N HA -0.088 4.662 4.740 0.016 0.000 0.241 69 N C -0.494 174.964 175.510 -0.086 0.000 1.262 69 N CA -0.010 52.956 53.050 -0.140 0.000 0.880 69 N CB 0.392 38.849 38.487 -0.051 0.000 1.105 69 N HN -0.107 nan 8.380 nan 0.000 0.438 70 Y N 1.411 121.709 120.300 -0.004 0.000 2.890 70 Y HA -0.070 4.492 4.550 0.019 0.000 0.341 70 Y C 0.796 176.695 175.900 -0.001 0.000 1.269 70 Y CA 0.383 58.482 58.100 -0.001 0.000 1.517 70 Y CB 0.282 38.742 38.460 -0.000 0.000 1.314 70 Y HN 0.281 nan 8.280 nan 0.000 0.622 71 L N 1.770 123.110 121.223 0.195 0.000 2.416 71 L HA 0.540 4.890 4.340 0.016 0.000 0.262 71 L C 1.092 178.015 176.870 0.088 0.000 1.093 71 L CA -0.876 54.026 54.840 0.102 0.000 0.801 71 L CB 0.693 42.789 42.059 0.061 0.000 1.191 71 L HN 0.799 nan 8.230 nan 0.000 0.459 72 G N 0.000 108.836 108.800 0.059 0.000 2.636 72 G HA2 0.196 4.165 3.960 0.016 0.000 0.246 72 G HA3 0.196 4.165 3.960 0.016 0.000 0.246 72 G C 1.073 175.987 174.900 0.023 0.000 1.216 72 G CA -0.578 44.543 45.100 0.034 0.000 0.854 72 G HN 0.475 nan 8.290 nan 0.000 0.572 73 I N 1.134 121.690 120.570 -0.022 0.000 2.227 73 I HA -0.200 3.980 4.170 0.016 0.000 0.250 73 I C 2.165 178.285 176.117 0.005 0.000 1.087 73 I CA 1.675 62.942 61.300 -0.055 0.000 1.352 73 I CB -0.783 37.137 38.000 -0.133 0.000 1.043 73 I HN 0.644 nan 8.210 nan 0.000 0.425 74 D N -0.156 120.276 120.400 0.054 0.000 2.328 74 D HA 0.264 4.914 4.640 0.016 0.000 0.221 74 D C 1.185 177.582 176.300 0.162 0.000 1.072 74 D CA 0.707 54.801 54.000 0.157 0.000 0.850 74 D CB -0.138 40.854 40.800 0.320 0.000 0.922 74 D HN 0.388 nan 8.370 nan 0.000 0.516 75 G N 1.524 110.381 108.800 0.095 0.000 2.693 75 G HA2 -0.268 3.702 3.960 0.016 0.000 0.226 75 G HA3 -0.268 3.702 3.960 0.016 0.000 0.226 75 G C -0.150 174.783 174.900 0.055 0.000 1.354 75 G CA -0.355 44.768 45.100 0.040 0.000 0.873 75 G HN 0.695 nan 8.290 nan 0.000 0.562 76 I N 1.771 122.346 120.570 0.009 0.000 2.598 76 I HA 0.357 4.537 4.170 0.016 0.000 0.284 76 I C -0.134 176.058 176.117 0.125 0.000 1.140 76 I CA -1.153 60.175 61.300 0.048 0.000 1.420 76 I CB 1.315 39.318 38.000 0.005 0.000 1.387 76 I HN 0.423 nan 8.210 nan 0.000 0.553 77 P HA -0.192 nan 4.420 nan 0.000 0.215 77 P C 0.983 178.325 177.300 0.069 0.000 1.153 77 P CA 1.571 64.724 63.100 0.087 0.000 0.853 77 P CB 0.186 31.921 31.700 0.058 0.000 0.788 78 E N -0.716 119.516 120.200 0.053 0.000 2.160 78 E HA -0.157 4.203 4.350 0.016 0.000 0.195 78 E C 1.834 178.440 176.600 0.010 0.000 0.991 78 E CA 0.833 57.243 56.400 0.016 0.000 0.810 78 E CB -1.209 28.492 29.700 0.002 0.000 0.742 78 E HN 0.299 nan 8.360 nan 0.000 0.466 79 F N 0.544 120.437 119.950 -0.095 0.000 2.134 79 F HA -0.081 4.455 4.527 0.016 0.000 0.299 79 F C 2.106 177.855 175.800 -0.084 0.000 1.097 79 F CA 1.768 59.685 58.000 -0.138 0.000 1.264 79 F CB -0.482 38.428 39.000 -0.150 0.000 1.001 79 F HN 0.049 nan 8.300 nan 0.000 0.479 80 G N 0.962 109.774 108.800 0.021 0.000 2.421 80 G HA2 -0.279 3.691 3.960 0.016 0.000 0.216 80 G HA3 -0.279 3.691 3.960 0.016 0.000 0.216 80 G C 1.694 176.514 174.900 -0.134 0.000 1.171 80 G CA 0.856 45.917 45.100 -0.064 0.000 0.775 80 G HN 0.515 nan 8.290 nan 0.000 0.543 81 R N -0.381 120.068 120.500 -0.086 0.000 2.075 81 R HA -0.000 4.350 4.340 0.016 0.000 0.232 81 R C 2.398 178.631 176.300 -0.111 0.000 1.126 81 R CA 1.550 57.607 56.100 -0.072 0.000 0.963 81 R CB -1.219 29.058 30.300 -0.038 0.000 0.858 81 R HN 0.265 nan 8.270 nan 0.000 0.435 82 C N 1.184 120.386 119.300 -0.164 0.000 2.429 82 C HA -0.090 4.379 4.460 0.016 0.000 0.277 82 C C 3.141 178.004 174.990 -0.212 0.000 1.262 82 C CA 1.488 60.397 59.018 -0.181 0.000 1.733 82 C CB -0.904 26.698 27.740 -0.229 0.000 2.010 82 C HN 0.769 nan 8.230 nan 0.000 0.483 83 T N 0.985 115.340 114.554 -0.332 0.000 2.821 83 T HA -0.218 4.141 4.350 0.016 0.000 0.267 83 T C 1.841 176.406 174.700 -0.225 0.000 1.046 83 T CA 1.976 63.914 62.100 -0.271 0.000 1.139 83 T CB -0.452 68.199 68.868 -0.361 0.000 0.871 83 T HN 0.825 nan 8.240 nan 0.000 0.454 84 Q N -0.170 119.526 119.800 -0.174 0.000 2.369 84 Q HA 0.029 4.378 4.340 0.016 0.000 0.206 84 Q C 2.101 178.057 176.000 -0.073 0.000 0.963 84 Q CA 1.112 56.832 55.803 -0.137 0.000 0.894 84 Q CB -0.227 28.562 28.738 0.085 0.000 0.965 84 Q HN 0.621 nan 8.270 nan 0.000 0.475 85 E N 0.976 121.144 120.200 -0.055 0.000 2.072 85 E HA -0.032 4.328 4.350 0.016 0.000 0.190 85 E C 2.044 178.622 176.600 -0.037 0.000 0.982 85 E CA 0.552 56.945 56.400 -0.012 0.000 0.803 85 E CB 0.081 29.771 29.700 -0.017 0.000 0.755 85 E HN 0.356 nan 8.360 nan 0.000 0.453 86 L N 0.505 121.684 121.223 -0.073 0.000 2.083 86 L HA -0.204 4.145 4.340 0.016 0.000 0.209 86 L C 2.207 179.012 176.870 -0.108 0.000 1.083 86 L CA 0.532 55.339 54.840 -0.055 0.000 0.752 86 L CB -0.086 41.954 42.059 -0.031 0.000 0.899 86 L HN 0.216 nan 8.230 nan 0.000 0.433 87 L N -1.314 119.753 121.223 -0.259 0.000 2.023 87 L HA -0.124 4.226 4.340 0.016 0.000 0.205 87 L C 1.893 178.539 176.870 -0.374 0.000 1.073 87 L CA 1.924 56.513 54.840 -0.417 0.000 0.745 87 L CB -0.758 40.767 42.059 -0.890 0.000 0.900 87 L HN 0.092 nan 8.230 nan 0.000 0.435 88 F N -0.538 119.407 119.950 -0.008 0.000 2.727 88 F HA 0.538 5.075 4.527 0.017 0.000 0.302 88 F C 1.256 177.046 175.800 -0.015 0.000 1.097 88 F CA -0.067 57.918 58.000 -0.025 0.000 1.330 88 F CB -0.745 38.236 39.000 -0.032 0.000 1.084 88 F HN 0.093 nan 8.300 nan 0.000 0.578 89 G N 0.613 109.483 108.800 0.117 0.000 2.785 89 G HA2 -0.224 3.746 3.960 0.016 0.000 0.686 89 G HA3 -0.224 3.746 3.960 0.016 0.000 0.686 89 G C 0.346 175.289 174.900 0.072 0.000 1.155 89 G CA -0.648 44.498 45.100 0.077 0.000 0.760 89 G HN 0.117 nan 8.290 nan 0.000 0.624 90 K N 0.809 121.235 120.400 0.043 0.000 2.127 90 K HA -0.060 4.270 4.320 0.016 0.000 0.208 90 K C 2.493 179.112 176.600 0.032 0.000 1.047 90 K CA 2.500 58.806 56.287 0.032 0.000 0.927 90 K CB -0.165 32.348 32.500 0.020 0.000 0.716 90 K HN 1.061 nan 8.250 nan 0.000 0.450 91 G N -0.440 108.379 108.800 0.032 0.000 3.159 91 G HA2 0.006 3.975 3.960 0.016 0.000 0.232 91 G HA3 0.006 3.975 3.960 0.016 0.000 0.232 91 G C -0.098 174.816 174.900 0.023 0.000 1.116 91 G CA -0.254 44.860 45.100 0.023 0.000 0.767 91 G HN 0.236 nan 8.290 nan 0.000 0.547 92 S N 0.096 115.820 115.700 0.041 0.000 2.558 92 S HA 0.168 4.648 4.470 0.016 0.000 0.297 92 S C 1.930 176.525 174.600 -0.008 0.000 1.283 92 S CA 0.486 58.704 58.200 0.030 0.000 1.044 92 S CB 0.750 64.000 63.200 0.084 0.000 0.789 92 S HN 0.608 nan 8.310 nan 0.000 0.500 93 A N 5.203 128.002 122.820 -0.035 0.000 1.968 93 A HA 0.049 4.379 4.320 0.016 0.000 0.217 93 A C 2.134 179.669 177.584 -0.082 0.000 1.169 93 A CA 1.114 53.122 52.037 -0.049 0.000 0.638 93 A CB -0.573 18.399 19.000 -0.048 0.000 0.812 93 A HN 0.861 nan 8.150 nan 0.000 0.446 94 L N -0.412 120.721 121.223 -0.150 0.000 2.042 94 L HA -0.227 4.122 4.340 0.016 0.000 0.210 94 L C 2.507 179.295 176.870 -0.135 0.000 1.076 94 L CA 1.543 56.245 54.840 -0.231 0.000 0.749 94 L CB -0.785 40.938 42.059 -0.560 0.000 0.893 94 L HN 0.403 nan 8.230 nan 0.000 0.432 95 I N 0.117 120.647 120.570 -0.067 0.000 2.163 95 I HA -0.291 3.889 4.170 0.016 0.000 0.240 95 I C 2.093 178.199 176.117 -0.019 0.000 1.081 95 I CA 1.801 63.097 61.300 -0.007 0.000 1.353 95 I CB -0.563 37.464 38.000 0.044 0.000 1.054 95 I HN 0.354 nan 8.210 nan 0.000 0.407 96 N N 0.742 119.431 118.700 -0.019 0.000 2.120 96 N HA -0.189 4.560 4.740 0.016 0.000 0.188 96 N C 1.116 176.612 175.510 -0.023 0.000 1.024 96 N CA 1.204 54.245 53.050 -0.016 0.000 0.852 96 N CB -0.083 38.397 38.487 -0.013 0.000 1.003 96 N HN 0.263 nan 8.380 nan 0.000 0.424 97 D N 0.606 120.986 120.400 -0.034 0.000 2.378 97 D HA -0.033 4.617 4.640 0.016 0.000 0.227 97 D C 0.111 176.390 176.300 -0.035 0.000 1.012 97 D CA 0.581 54.561 54.000 -0.033 0.000 0.905 97 D CB -0.002 40.773 40.800 -0.041 0.000 0.895 97 D HN -0.057 nan 8.370 nan 0.000 0.532 98 K N 0.285 120.661 120.400 -0.039 0.000 3.278 98 K HA -0.229 4.101 4.320 0.016 0.000 0.270 98 K C 0.177 176.747 176.600 -0.051 0.000 0.955 98 K CA 0.294 56.556 56.287 -0.041 0.000 0.723 98 K CB -1.414 31.069 32.500 -0.028 0.000 1.382 98 K HN 0.430 nan 8.250 nan 0.000 0.461 99 R N -1.001 119.458 120.500 -0.068 0.000 2.468 99 R HA 0.481 4.830 4.340 0.016 0.000 0.280 99 R C 0.240 176.490 176.300 -0.083 0.000 0.963 99 R CA 0.214 56.275 56.100 -0.066 0.000 1.083 99 R CB 0.792 31.055 30.300 -0.061 0.000 1.200 99 R HN 0.191 nan 8.270 nan 0.000 0.541 100 A N 1.571 124.336 122.820 -0.092 0.000 2.355 100 A HA 0.715 5.045 4.320 0.016 0.000 0.317 100 A C -0.859 176.639 177.584 -0.143 0.000 1.094 100 A CA -0.902 51.091 52.037 -0.072 0.000 0.764 100 A CB 1.244 20.252 19.000 0.014 0.000 1.230 100 A HN 0.052 nan 8.150 nan 0.000 0.448 101 R N 1.074 121.416 120.500 -0.263 0.000 2.561 101 R HA 0.655 5.005 4.340 0.016 0.000 0.297 101 R C -1.136 174.855 176.300 -0.515 0.000 0.969 101 R CA -0.390 55.335 56.100 -0.625 0.000 0.879 101 R CB 1.691 31.179 30.300 -1.354 0.000 1.178 101 R HN 0.704 nan 8.270 nan 0.000 0.445 102 T N 1.446 115.793 114.554 -0.345 0.000 2.779 102 T HA 0.660 5.019 4.350 0.016 0.000 0.280 102 T C -0.571 174.246 174.700 0.196 0.000 0.987 102 T CA -0.545 61.531 62.100 -0.040 0.000 0.966 102 T CB 1.678 70.546 68.868 0.000 0.000 0.933 102 T HN 0.568 nan 8.240 nan 0.000 0.442 103 A N 3.306 126.347 122.820 0.368 0.000 2.303 103 A HA 0.595 4.924 4.320 0.016 0.000 0.320 103 A C 0.035 177.816 177.584 0.327 0.000 1.192 103 A CA -0.756 51.537 52.037 0.427 0.000 0.821 103 A CB 0.821 20.056 19.000 0.392 0.000 1.188 103 A HN 0.800 nan 8.150 nan 0.000 0.492 104 Q N 1.671 121.651 119.800 0.299 0.000 2.332 104 Q HA 0.463 4.812 4.340 0.016 0.000 0.263 104 Q C -0.050 176.022 176.000 0.121 0.000 0.979 104 Q CA 0.387 56.317 55.803 0.212 0.000 0.885 104 Q CB 0.560 29.240 28.738 -0.096 0.000 1.218 104 Q HN 0.837 nan 8.270 nan 0.000 0.405 105 T N 0.263 114.856 114.554 0.065 0.000 2.865 105 T HA 0.569 4.928 4.350 0.016 0.000 0.294 105 T C -2.762 171.850 174.700 -0.147 0.000 1.119 105 T CA -1.973 60.125 62.100 -0.004 0.000 1.007 105 T CB 1.774 70.686 68.868 0.073 0.000 1.225 105 T HN 0.495 nan 8.240 nan 0.000 0.515 106 P HA 0.401 nan 4.420 nan 0.000 0.260 106 P C 0.785 177.999 177.300 -0.144 0.000 1.651 106 P CA 0.707 63.646 63.100 -0.267 0.000 1.139 106 P CB -0.410 31.041 31.700 -0.414 0.000 1.756 107 G N 3.111 111.855 108.800 -0.094 0.000 2.828 107 G HA2 -0.173 3.797 3.960 0.016 0.000 0.463 107 G HA3 -0.173 3.797 3.960 0.016 0.000 0.463 107 G C 0.946 175.811 174.900 -0.059 0.000 1.394 107 G CA -0.451 44.607 45.100 -0.070 0.000 0.862 107 G HN 0.447 nan 8.290 nan 0.000 0.540 108 G N -1.526 107.213 108.800 -0.101 0.000 2.443 108 G HA2 0.110 4.080 3.960 0.016 0.000 0.219 108 G HA3 0.110 4.080 3.960 0.016 0.000 0.219 108 G C 1.792 176.679 174.900 -0.022 0.000 1.131 108 G CA 2.284 47.327 45.100 -0.096 0.000 0.775 108 G HN 1.210 nan 8.290 nan 0.000 0.547 109 T N 0.863 115.418 114.554 0.002 0.000 2.821 109 T HA 0.001 4.360 4.350 0.016 0.000 0.267 109 T C 2.507 177.237 174.700 0.049 0.000 1.046 109 T CA 1.216 63.382 62.100 0.110 0.000 1.139 109 T CB -0.362 68.608 68.868 0.170 0.000 0.871 109 T HN 0.323 nan 8.240 nan 0.000 0.454 110 G N 1.248 110.054 108.800 0.010 0.000 2.418 110 G HA2 -0.042 3.928 3.960 0.016 0.000 0.217 110 G HA3 -0.042 3.928 3.960 0.016 0.000 0.217 110 G C 1.843 176.785 174.900 0.070 0.000 1.158 110 G CA 0.838 45.943 45.100 0.008 0.000 0.771 110 G HN 0.566 nan 8.290 nan 0.000 0.545 111 A N 0.574 123.436 122.820 0.069 0.000 1.902 111 A HA 0.071 4.401 4.320 0.016 0.000 0.217 111 A C 2.431 180.091 177.584 0.127 0.000 1.181 111 A CA 1.288 53.392 52.037 0.112 0.000 0.623 111 A CB -0.402 18.659 19.000 0.101 0.000 0.818 111 A HN 0.361 nan 8.150 nan 0.000 0.443 112 L N -1.211 120.075 121.223 0.106 0.000 2.093 112 L HA -0.154 4.196 4.340 0.016 0.000 0.208 112 L C 2.756 179.626 176.870 0.001 0.000 1.085 112 L CA 1.628 56.524 54.840 0.093 0.000 0.755 112 L CB -0.369 41.741 42.059 0.084 0.000 0.904 112 L HN 0.434 nan 8.230 nan 0.000 0.435 113 R N 0.703 121.200 120.500 -0.005 0.000 2.090 113 R HA -0.112 4.238 4.340 0.016 0.000 0.228 113 R C 2.120 178.467 176.300 0.078 0.000 1.110 113 R CA 1.817 57.909 56.100 -0.013 0.000 0.973 113 R CB -0.891 29.406 30.300 -0.005 0.000 0.869 113 R HN 0.295 nan 8.270 nan 0.000 0.440 114 V N -0.652 119.338 119.914 0.128 0.000 2.626 114 V HA 0.038 4.167 4.120 0.016 0.000 0.252 114 V C 1.989 178.206 176.094 0.206 0.000 1.067 114 V CA 1.685 64.077 62.300 0.154 0.000 1.081 114 V CB -0.801 31.117 31.823 0.159 0.000 0.686 114 V HN 0.338 nan 8.190 nan 0.000 0.468 115 A N 0.823 123.777 122.820 0.223 0.000 1.855 115 A HA 0.126 4.455 4.320 0.016 0.000 0.215 115 A C 2.588 180.380 177.584 0.347 0.000 1.191 115 A CA 2.290 54.520 52.037 0.322 0.000 0.613 115 A CB -1.301 17.885 19.000 0.311 0.000 0.829 115 A HN 1.026 nan 8.150 nan 0.000 0.442 116 A N 0.120 123.099 122.820 0.266 0.000 1.892 116 A HA -0.265 4.064 4.320 0.016 0.000 0.218 116 A C 1.821 179.511 177.584 0.176 0.000 1.188 116 A CA 2.223 54.410 52.037 0.250 0.000 0.631 116 A CB -0.768 18.311 19.000 0.132 0.000 0.822 116 A HN 0.472 nan 8.150 nan 0.000 0.447 117 D N -1.329 119.160 120.400 0.148 0.000 2.097 117 D HA -0.118 4.532 4.640 0.016 0.000 0.195 117 D C 1.690 178.074 176.300 0.140 0.000 0.989 117 D CA 1.403 55.471 54.000 0.114 0.000 0.827 117 D CB -0.499 40.359 40.800 0.097 0.000 0.966 117 D HN 0.529 nan 8.370 nan 0.000 0.456 118 F N 0.927 120.916 119.950 0.066 0.000 2.069 118 F HA -0.231 4.306 4.527 0.017 0.000 0.298 118 F C 1.961 177.809 175.800 0.080 0.000 1.113 118 F CA 1.034 59.074 58.000 0.066 0.000 1.214 118 F CB -0.110 38.941 39.000 0.084 0.000 0.978 118 F HN -0.114 nan 8.300 nan 0.000 0.474 119 L N 0.822 121.939 121.223 -0.177 0.000 2.083 119 L HA -0.102 4.248 4.340 0.016 0.000 0.209 119 L C 2.689 179.457 176.870 -0.170 0.000 1.083 119 L CA 1.837 56.519 54.840 -0.263 0.000 0.752 119 L CB -1.778 40.312 42.059 0.051 0.000 0.899 119 L HN 0.336 nan 8.230 nan 0.000 0.433 120 A N -1.016 121.770 122.820 -0.057 0.000 1.968 120 A HA -0.105 4.224 4.320 0.016 0.000 0.217 120 A C 2.078 179.628 177.584 -0.056 0.000 1.169 120 A CA 1.033 53.052 52.037 -0.031 0.000 0.638 120 A CB -0.197 18.814 19.000 0.019 0.000 0.812 120 A HN 0.325 nan 8.150 nan 0.000 0.446 121 K N -0.131 120.224 120.400 -0.076 0.000 2.323 121 K HA 0.125 4.454 4.320 0.016 0.000 0.197 121 K C 0.430 176.970 176.600 -0.099 0.000 1.043 121 K CA 0.520 56.770 56.287 -0.060 0.000 0.997 121 K CB -0.139 32.349 32.500 -0.021 0.000 0.807 121 K HN 0.464 nan 8.250 nan 0.000 0.497 122 N N 1.090 119.659 118.700 -0.218 0.000 2.197 122 N HA 0.004 4.754 4.740 0.016 0.000 0.201 122 N C 0.400 175.785 175.510 -0.208 0.000 1.148 122 N CA 0.339 53.250 53.050 -0.232 0.000 0.883 122 N CB 1.203 39.481 38.487 -0.349 0.000 1.012 122 N HN 0.311 nan 8.380 nan 0.000 0.507 123 T N -2.442 111.993 114.554 -0.197 0.000 2.742 123 T HA 0.278 4.637 4.350 0.016 0.000 0.282 123 T C 0.872 175.541 174.700 -0.053 0.000 1.025 123 T CA -0.543 61.490 62.100 -0.111 0.000 1.020 123 T CB 1.448 70.244 68.868 -0.119 0.000 1.317 123 T HN -0.076 nan 8.240 nan 0.000 0.538 124 S N -0.368 115.323 115.700 -0.015 0.000 2.575 124 S HA 0.208 4.687 4.470 0.016 0.000 0.215 124 S C 0.901 175.509 174.600 0.014 0.000 0.966 124 S CA -0.004 58.198 58.200 0.004 0.000 0.911 124 S CB -0.729 62.484 63.200 0.022 0.000 0.780 124 S HN 1.109 nan 8.310 nan 0.000 0.514 125 V N 1.868 121.789 119.914 0.012 0.000 2.599 125 V HA 0.375 4.505 4.120 0.016 0.000 0.300 125 V C -0.319 175.780 176.094 0.008 0.000 1.034 125 V CA -0.027 62.288 62.300 0.024 0.000 1.115 125 V CB 0.351 32.195 31.823 0.035 0.000 0.934 125 V HN 0.419 nan 8.190 nan 0.000 0.485 134 W N 3.749 124.860 121.300 -0.315 0.000 2.331 134 W HA 0.719 5.388 4.660 0.016 0.000 0.306 134 W C -0.139 176.271 176.519 -0.182 0.000 1.162 134 W CA -0.341 56.884 57.345 -0.201 0.000 1.232 134 W CB 1.597 30.937 29.460 -0.199 0.000 1.235 134 W HN 0.390 nan 8.180 nan 0.000 0.479 135 V N 3.667 123.509 119.914 -0.120 0.000 2.715 135 V HA 0.391 4.520 4.120 0.016 0.000 0.310 135 V C 0.254 175.979 176.094 -0.614 0.000 1.054 135 V CA -1.125 61.004 62.300 -0.285 0.000 0.928 135 V CB 1.860 33.524 31.823 -0.266 0.000 1.007 135 V HN 0.563 nan 8.190 nan 0.000 0.437 136 S N 2.797 117.970 115.700 -0.879 0.000 2.584 136 S HA 0.267 4.746 4.470 0.016 0.000 0.270 136 S C -0.176 174.164 174.600 -0.433 0.000 1.346 136 S CA -0.368 57.148 58.200 -1.139 0.000 1.018 136 S CB 0.599 63.319 63.200 -0.801 0.000 0.899 136 S HN 0.764 nan 8.310 nan 0.000 0.542 137 N N 2.334 120.885 118.700 -0.249 0.000 2.483 137 N HA 0.494 5.244 4.740 0.016 0.000 0.267 137 N C -2.765 172.813 175.510 0.112 0.000 0.998 137 N CA -1.987 51.041 53.050 -0.037 0.000 0.918 137 N CB 1.537 40.023 38.487 -0.002 0.000 1.215 137 N HN 0.474 nan 8.380 nan 0.000 0.500 138 P HA 0.373 nan 4.420 nan 0.000 0.281 138 P C -0.786 176.545 177.300 0.053 0.000 1.281 138 P CA -0.419 62.752 63.100 0.119 0.000 0.811 138 P CB 1.544 33.385 31.700 0.234 0.000 1.154 139 S N -1.375 114.347 115.700 0.036 0.000 2.615 139 S HA 0.370 4.850 4.470 0.016 0.000 0.269 139 S C -1.899 172.823 174.600 0.204 0.000 1.161 139 S CA -0.720 57.530 58.200 0.084 0.000 0.817 139 S CB 0.218 63.527 63.200 0.182 0.000 1.131 139 S HN 0.476 nan 8.310 nan 0.000 0.467 140 W N 5.420 126.834 121.300 0.190 0.000 2.505 140 W HA 0.271 4.941 4.660 0.017 0.000 0.332 140 W C -1.659 174.839 176.519 -0.035 0.000 1.434 140 W CA -1.423 55.917 57.345 -0.009 0.000 1.320 140 W CB -0.066 29.329 29.460 -0.108 0.000 1.363 140 W HN 0.573 nan 8.180 nan 0.000 0.565 141 P HA -0.427 nan 4.420 nan 0.000 0.219 141 P C 1.272 178.159 177.300 -0.687 0.000 1.159 141 P CA 2.727 65.539 63.100 -0.480 0.000 0.944 141 P CB -0.071 31.424 31.700 -0.342 0.000 0.792 142 N N -1.073 116.901 118.700 -1.211 0.000 2.580 142 N HA -0.198 4.551 4.740 0.016 0.000 0.193 142 N C 1.622 176.654 175.510 -0.796 0.000 1.075 142 N CA 0.976 53.410 53.050 -1.028 0.000 0.921 142 N CB -0.893 36.874 38.487 -1.201 0.000 0.950 142 N HN 0.378 nan 8.380 nan 0.000 0.449 143 H N -0.404 118.280 119.070 -0.643 0.000 2.289 143 H HA -0.122 4.443 4.556 0.016 0.000 0.296 143 H C 2.064 177.383 175.328 -0.015 0.000 1.091 143 H CA 1.881 57.817 56.048 -0.187 0.000 1.274 143 H CB 0.047 29.850 29.762 0.069 0.000 1.364 143 H HN 0.180 nan 8.280 nan 0.000 0.490 144 K N 0.311 120.764 120.400 0.088 0.000 2.020 144 K HA -0.175 4.154 4.320 0.016 0.000 0.212 144 K C 2.375 178.983 176.600 0.013 0.000 1.050 144 K CA 1.863 58.195 56.287 0.076 0.000 0.929 144 K CB 0.026 32.517 32.500 -0.014 0.000 0.714 144 K HN 0.167 nan 8.250 nan 0.000 0.443 145 S N 0.191 115.836 115.700 -0.091 0.000 2.370 145 S HA -0.145 4.334 4.470 0.016 0.000 0.226 145 S C 2.010 176.533 174.600 -0.128 0.000 1.033 145 S CA 1.444 59.580 58.200 -0.107 0.000 1.011 145 S CB -0.352 62.761 63.200 -0.145 0.000 0.852 145 S HN 0.102 nan 8.310 nan 0.000 0.457 146 V N 1.240 121.015 119.914 -0.230 0.000 2.261 146 V HA -0.179 3.950 4.120 0.016 0.000 0.246 146 V C 1.981 177.880 176.094 -0.326 0.000 1.047 146 V CA 1.843 63.943 62.300 -0.334 0.000 1.015 146 V CB -0.878 30.631 31.823 -0.524 0.000 0.642 146 V HN 0.438 nan 8.190 nan 0.000 0.446 147 F N 0.510 120.458 119.950 -0.003 0.000 2.113 147 F HA -0.102 4.435 4.527 0.017 0.000 0.297 147 F C 2.301 178.087 175.800 -0.024 0.000 1.103 147 F CA 1.857 59.854 58.000 -0.006 0.000 1.248 147 F CB -0.726 38.261 39.000 -0.023 0.000 0.999 147 F HN 0.155 nan 8.300 nan 0.000 0.475 148 N N -0.063 118.710 118.700 0.122 0.000 2.149 148 N HA -0.191 4.559 4.740 0.016 0.000 0.188 148 N C 1.920 177.442 175.510 0.019 0.000 1.019 148 N CA 1.312 54.391 53.050 0.048 0.000 0.857 148 N CB -0.233 38.262 38.487 0.012 0.000 0.997 148 N HN 0.245 nan 8.380 nan 0.000 0.426 149 S N 0.257 115.954 115.700 -0.004 0.000 2.447 149 S HA 0.016 4.495 4.470 0.016 0.000 0.233 149 S C 1.723 176.323 174.600 0.001 0.000 1.006 149 S CA 0.778 58.969 58.200 -0.015 0.000 0.957 149 S CB 0.005 63.182 63.200 -0.038 0.000 0.773 149 S HN 0.319 nan 8.310 nan 0.000 0.507 150 A N 0.219 123.051 122.820 0.020 0.000 2.308 150 A HA 0.634 4.963 4.320 0.016 0.000 0.217 150 A C 1.645 179.254 177.584 0.041 0.000 1.216 150 A CA 0.406 52.465 52.037 0.036 0.000 0.864 150 A CB -0.668 18.369 19.000 0.062 0.000 0.902 150 A HN 1.492 nan 8.150 nan 0.000 0.499 151 G N -1.497 107.325 108.800 0.037 0.000 2.157 151 G HA2 -0.175 3.794 3.960 0.016 0.000 0.239 151 G HA3 -0.175 3.794 3.960 0.016 0.000 0.239 151 G C 0.021 174.938 174.900 0.028 0.000 0.982 151 G CA 0.319 45.434 45.100 0.025 0.000 0.650 151 G HN 0.353 nan 8.290 nan 0.000 0.527 155 V N 4.438 124.228 119.914 -0.207 0.000 2.435 155 V HA 0.689 4.819 4.120 0.016 0.000 0.290 155 V C -0.199 175.651 176.094 -0.405 0.000 1.030 155 V CA -0.699 61.419 62.300 -0.303 0.000 0.881 155 V CB 1.424 33.147 31.823 -0.167 0.000 0.983 155 V HN 0.539 nan 8.190 nan 0.000 0.445 156 R N 2.888 122.988 120.500 -0.667 0.000 2.892 156 R HA 0.693 5.043 4.340 0.016 0.000 0.265 156 R C -0.786 175.153 176.300 -0.602 0.000 1.025 156 R CA -0.853 54.746 56.100 -0.834 0.000 0.982 156 R CB 1.977 31.244 30.300 -1.721 0.000 1.185 156 R HN 0.731 nan 8.270 nan 0.000 0.484 157 E N 1.079 121.102 120.200 -0.296 0.000 2.222 157 E HA 0.326 4.686 4.350 0.016 0.000 0.267 157 E C -1.004 175.781 176.600 0.308 0.000 0.884 157 E CA -0.783 55.593 56.400 -0.040 0.000 0.764 157 E CB 1.944 31.594 29.700 -0.083 0.000 1.169 157 E HN 0.454 nan 8.360 nan 0.000 0.413 158 Y N 0.032 120.501 120.300 0.282 0.000 2.496 158 Y HA 0.760 5.319 4.550 0.016 0.000 0.331 158 Y C -0.056 175.937 175.900 0.155 0.000 1.140 158 Y CA -1.503 56.729 58.100 0.220 0.000 1.166 158 Y CB 0.643 39.160 38.460 0.094 0.000 1.249 158 Y HN 0.488 nan 8.280 nan 0.000 0.479 159 A N 1.835 124.846 122.820 0.319 0.000 2.386 159 A HA 0.377 4.706 4.320 0.016 0.000 0.248 159 A C -0.683 177.116 177.584 0.358 0.000 1.082 159 A CA 0.244 52.420 52.037 0.232 0.000 0.789 159 A CB -0.108 18.976 19.000 0.140 0.000 1.025 159 A HN 1.082 nan 8.150 nan 0.000 0.490 160 Y N -0.039 120.335 120.300 0.123 0.000 3.213 160 Y HA 0.197 4.757 4.550 0.016 0.000 0.208 160 Y C -0.311 175.668 175.900 0.132 0.000 1.044 160 Y CA -0.004 58.171 58.100 0.126 0.000 1.520 160 Y CB 0.172 38.652 38.460 0.032 0.000 1.447 160 Y HN 0.669 nan 8.280 nan 0.000 0.393 161 Y N 3.076 123.475 120.300 0.166 0.000 2.308 161 Y HA 0.405 4.965 4.550 0.017 0.000 0.329 161 Y C -0.708 175.205 175.900 0.022 0.000 1.111 161 Y CA -1.088 57.070 58.100 0.097 0.000 1.179 161 Y CB 0.814 39.423 38.460 0.248 0.000 1.201 161 Y HN 0.125 nan 8.280 nan 0.000 0.483 162 D N 4.860 124.880 120.400 -0.634 0.000 2.412 162 D HA 0.327 4.976 4.640 0.016 0.000 0.224 162 D C 0.561 176.231 176.300 -1.050 0.000 1.093 162 D CA 0.237 53.874 54.000 -0.605 0.000 0.850 162 D CB 1.417 41.988 40.800 -0.383 0.000 1.046 162 D HN 0.793 nan 8.370 nan 0.000 0.507 163 A N 4.213 126.558 122.820 -0.792 0.000 1.865 163 A HA -0.219 4.111 4.320 0.016 0.000 0.217 163 A C 1.893 179.035 177.584 -0.736 0.000 1.191 163 A CA 2.017 53.659 52.037 -0.658 0.000 0.623 163 A CB -0.582 18.253 19.000 -0.275 0.000 0.826 163 A HN 0.723 nan 8.150 nan 0.000 0.444 164 E N 0.227 120.109 120.200 -0.530 0.000 2.013 164 E HA -0.266 4.094 4.350 0.016 0.000 0.202 164 E C 1.497 177.722 176.600 -0.625 0.000 1.018 164 E CA 2.008 58.123 56.400 -0.475 0.000 0.834 164 E CB -0.421 29.119 29.700 -0.268 0.000 0.770 164 E HN 0.616 nan 8.360 nan 0.000 0.459 165 N N -0.662 117.767 118.700 -0.452 0.000 2.515 165 N HA 0.011 4.761 4.740 0.016 0.000 0.185 165 N C -0.791 174.562 175.510 -0.262 0.000 1.109 165 N CA 0.777 53.658 53.050 -0.282 0.000 0.903 165 N CB -0.002 38.391 38.487 -0.157 0.000 0.969 165 N HN 0.323 nan 8.380 nan 0.000 0.450 166 H N -1.319 117.541 119.070 -0.350 0.000 2.680 166 H HA -0.169 4.397 4.556 0.016 0.000 0.328 166 H C -0.210 175.076 175.328 -0.070 0.000 1.139 166 H CA 1.005 56.869 56.048 -0.307 0.000 1.124 166 H CB -1.644 27.695 29.762 -0.706 0.000 1.584 166 H HN 0.095 nan 8.280 nan 0.000 0.410 167 T N -0.690 113.796 114.554 -0.113 0.000 2.754 167 T HA 0.419 4.779 4.350 0.016 0.000 0.296 167 T C -0.887 173.771 174.700 -0.070 0.000 1.205 167 T CA -0.969 61.126 62.100 -0.008 0.000 1.009 167 T CB 1.350 70.199 68.868 -0.032 0.000 1.368 167 T HN 0.281 nan 8.240 nan 0.000 0.509 168 L N 2.993 124.156 121.223 -0.101 0.000 2.407 168 L HA 0.300 4.650 4.340 0.016 0.000 0.282 168 L C -0.190 176.583 176.870 -0.162 0.000 1.110 168 L CA -0.008 54.681 54.840 -0.253 0.000 0.863 168 L CB 0.386 42.269 42.059 -0.293 0.000 1.207 168 L HN 0.690 nan 8.230 nan 0.000 0.454 169 D N 4.745 125.047 120.400 -0.162 0.000 2.551 169 D HA -0.077 4.573 4.640 0.016 0.000 0.223 169 D C 1.047 177.344 176.300 -0.006 0.000 1.144 169 D CA -0.011 53.944 54.000 -0.075 0.000 1.025 169 D CB 0.051 40.801 40.800 -0.083 0.000 1.085 169 D HN 0.546 nan 8.370 nan 0.000 0.506 170 F N 1.807 121.668 119.950 -0.148 0.000 2.120 170 F HA -0.283 4.254 4.527 0.016 0.000 0.300 170 F C 1.755 177.521 175.800 -0.058 0.000 1.095 170 F CA 1.332 59.265 58.000 -0.112 0.000 1.249 170 F CB 0.470 39.407 39.000 -0.105 0.000 0.995 170 F HN 0.241 nan 8.300 nan 0.000 0.480 171 D N 0.413 120.806 120.400 -0.012 0.000 2.092 171 D HA -0.222 4.427 4.640 0.016 0.000 0.193 171 D C 2.314 178.551 176.300 -0.106 0.000 0.994 171 D CA 1.571 55.522 54.000 -0.082 0.000 0.828 171 D CB -0.691 40.096 40.800 -0.021 0.000 0.963 171 D HN 0.406 nan 8.370 nan 0.000 0.450 172 A N 1.094 123.877 122.820 -0.061 0.000 1.930 172 A HA -0.094 4.236 4.320 0.016 0.000 0.217 172 A C 2.276 179.838 177.584 -0.037 0.000 1.175 172 A CA 0.671 52.686 52.037 -0.036 0.000 0.627 172 A CB -0.754 18.241 19.000 -0.009 0.000 0.815 172 A HN 0.233 nan 8.150 nan 0.000 0.443 173 L N 0.300 121.488 121.223 -0.058 0.000 1.943 173 L HA -0.205 4.144 4.340 0.016 0.000 0.215 173 L C 2.547 179.322 176.870 -0.159 0.000 1.074 173 L CA 2.430 57.249 54.840 -0.035 0.000 0.759 173 L CB -0.386 41.640 42.059 -0.056 0.000 0.888 173 L HN 0.614 nan 8.230 nan 0.000 0.433 174 I N -2.217 118.148 120.570 -0.342 0.000 2.700 174 I HA -0.211 3.968 4.170 0.016 0.000 0.261 174 I C 1.849 177.867 176.117 -0.165 0.000 1.219 174 I CA 1.396 62.518 61.300 -0.298 0.000 1.463 174 I CB -0.543 37.197 38.000 -0.433 0.000 1.092 174 I HN 0.325 nan 8.210 nan 0.000 0.452 175 N N 1.563 120.182 118.700 -0.135 0.000 2.207 175 N HA -0.110 4.639 4.740 0.016 0.000 0.182 175 N C 2.139 177.609 175.510 -0.067 0.000 1.020 175 N CA 1.906 54.907 53.050 -0.080 0.000 0.858 175 N CB -0.279 38.174 38.487 -0.057 0.000 0.991 175 N HN 0.644 nan 8.380 nan 0.000 0.427 176 S N 0.114 115.780 115.700 -0.057 0.000 2.436 176 S HA 0.032 4.511 4.470 0.016 0.000 0.228 176 S C 1.757 176.216 174.600 -0.235 0.000 1.014 176 S CA 0.318 58.487 58.200 -0.051 0.000 0.950 176 S CB -0.254 62.986 63.200 0.067 0.000 0.784 176 S HN 0.043 nan 8.310 nan 0.000 0.504 177 L N 3.002 124.055 121.223 -0.283 0.000 2.353 177 L HA 0.116 4.465 4.340 0.016 0.000 0.220 177 L C 1.913 178.583 176.870 -0.333 0.000 1.133 177 L CA 0.993 55.514 54.840 -0.532 0.000 0.798 177 L CB -1.673 40.174 42.059 -0.352 0.000 0.922 177 L HN 0.452 nan 8.230 nan 0.000 0.445 178 N N 0.005 118.631 118.700 -0.124 0.000 2.573 178 N HA -0.143 4.607 4.740 0.016 0.000 0.187 178 N C 1.154 176.649 175.510 -0.025 0.000 1.107 178 N CA 0.525 53.578 53.050 0.005 0.000 0.918 178 N CB 0.304 38.788 38.487 -0.004 0.000 0.966 178 N HN 0.570 nan 8.380 nan 0.000 0.448 179 E N 0.639 120.743 120.200 -0.159 0.000 2.299 179 E HA 0.085 4.445 4.350 0.016 0.000 0.193 179 E C 0.588 177.169 176.600 -0.032 0.000 0.998 179 E CA -0.100 56.275 56.400 -0.042 0.000 0.851 179 E CB 0.203 29.946 29.700 0.073 0.000 0.795 179 E HN 0.195 nan 8.360 nan 0.000 0.492 180 A N 1.704 124.280 122.820 -0.407 0.000 2.488 180 A HA 0.074 4.403 4.320 0.016 0.000 0.249 180 A C -0.037 177.640 177.584 0.154 0.000 1.083 180 A CA -0.033 51.761 52.037 -0.404 0.000 0.768 180 A CB 0.232 18.215 19.000 -1.695 0.000 1.017 180 A HN 0.034 nan 8.150 nan 0.000 0.496 181 Q N 0.762 120.715 119.800 0.254 0.000 2.249 181 Q HA 0.587 4.937 4.340 0.016 0.000 0.226 181 Q C 0.443 176.690 176.000 0.411 0.000 0.983 181 Q CA 0.039 56.024 55.803 0.304 0.000 0.930 181 Q CB 1.057 29.913 28.738 0.197 0.000 1.193 181 Q HN 0.953 nan 8.270 nan 0.000 0.508 182 A N 0.241 123.232 122.820 0.286 0.000 2.462 182 A HA 0.452 4.781 4.320 0.016 0.000 0.243 182 A C 1.055 178.777 177.584 0.229 0.000 1.076 182 A CA 0.624 52.809 52.037 0.247 0.000 0.773 182 A CB -0.784 18.285 19.000 0.115 0.000 1.010 182 A HN 0.991 nan 8.150 nan 0.000 0.493 183 G N 1.677 110.627 108.800 0.249 0.000 2.195 183 G HA2 -0.184 3.786 3.960 0.016 0.000 0.246 183 G HA3 -0.184 3.786 3.960 0.016 0.000 0.246 183 G C -0.040 174.977 174.900 0.196 0.000 0.984 183 G CA 0.332 45.548 45.100 0.193 0.000 0.633 183 G HN 0.818 nan 8.290 nan 0.000 0.525 184 D N 0.204 120.751 120.400 0.244 0.000 2.341 184 D HA 0.509 5.158 4.640 0.016 0.000 0.245 184 D C 0.602 177.001 176.300 0.164 0.000 1.106 184 D CA -0.096 54.020 54.000 0.193 0.000 0.905 184 D CB 1.745 42.681 40.800 0.227 0.000 1.202 184 D HN 0.136 nan 8.370 nan 0.000 0.426 185 V N 2.119 122.093 119.914 0.099 0.000 2.465 185 V HA 0.272 4.402 4.120 0.016 0.000 0.279 185 V C 0.092 176.177 176.094 -0.014 0.000 1.045 185 V CA -0.637 61.695 62.300 0.053 0.000 0.938 185 V CB 1.769 33.588 31.823 -0.007 0.000 0.986 185 V HN 0.249 nan 8.190 nan 0.000 0.467 186 V N 7.274 127.145 119.914 -0.072 0.000 2.378 186 V HA 0.510 4.639 4.120 0.016 0.000 0.288 186 V C -0.717 175.176 176.094 -0.335 0.000 1.016 186 V CA -0.715 61.434 62.300 -0.251 0.000 0.840 186 V CB 1.569 33.078 31.823 -0.523 0.000 0.994 186 V HN 0.705 nan 8.190 nan 0.000 0.431 187 L N 8.200 129.218 121.223 -0.342 0.000 2.290 187 L HA 0.645 4.995 4.340 0.016 0.000 0.284 187 L C -1.178 175.424 176.870 -0.447 0.000 1.078 187 L CA 0.059 54.705 54.840 -0.324 0.000 0.815 187 L CB 0.549 42.440 42.059 -0.281 0.000 1.162 187 L HN 0.538 nan 8.230 nan 0.000 0.435 188 F N 3.792 123.622 119.950 -0.199 0.000 2.520 188 F HA 0.450 4.986 4.527 0.015 0.000 0.322 188 F C 0.469 176.287 175.800 0.031 0.000 1.103 188 F CA -0.563 57.354 58.000 -0.137 0.000 0.926 188 F CB 1.280 39.840 39.000 -0.732 0.000 1.154 188 F HN 0.454 nan 8.300 nan 0.000 0.453 189 H N 1.747 121.035 119.070 0.363 0.000 2.620 189 H HA 0.162 4.728 4.556 0.016 0.000 0.313 189 H C 0.965 176.566 175.328 0.454 0.000 1.075 189 H CA 0.162 56.431 56.048 0.369 0.000 1.397 189 H CB 1.618 31.591 29.762 0.352 0.000 1.446 189 H HN 0.955 nan 8.280 nan 0.000 0.493 190 G N 2.768 111.795 108.800 0.379 0.000 2.422 190 G HA2 -0.128 3.841 3.960 0.016 0.000 0.218 190 G HA3 -0.128 3.841 3.960 0.016 0.000 0.218 190 G C 0.547 175.551 174.900 0.173 0.000 1.146 190 G CA 1.058 46.126 45.100 -0.053 0.000 0.769 190 G HN 0.761 nan 8.290 nan 0.000 0.547 191 C N -4.942 114.640 119.300 0.470 0.000 3.306 191 C HA 0.522 4.992 4.460 0.016 0.000 0.335 191 C C 0.456 175.736 174.990 0.484 0.000 1.382 191 C CA -0.942 58.383 59.018 0.511 0.000 1.254 191 C CB 0.722 28.771 27.740 0.515 0.000 1.555 191 C HN 0.818 nan 8.230 nan 0.000 0.463 192 C N 1.686 121.196 119.300 0.349 0.000 3.727 192 C HA -0.153 4.317 4.460 0.016 0.000 0.293 192 C C 0.509 175.617 174.990 0.196 0.000 1.339 192 C CA 1.271 60.388 59.018 0.165 0.000 2.150 192 C CB -3.485 24.212 27.740 -0.072 0.000 1.383 192 C HN 1.451 nan 8.230 nan 0.000 0.614 193 H N 0.602 119.789 119.070 0.196 0.000 3.140 193 H HA 0.348 4.914 4.556 0.016 0.000 0.316 193 H C 0.408 175.745 175.328 0.016 0.000 0.986 193 H CA 1.359 57.451 56.048 0.074 0.000 1.397 193 H CB 0.497 30.230 29.762 -0.049 0.000 1.377 193 H HN 0.786 nan 8.280 nan 0.000 0.585 194 A N 6.471 129.065 122.820 -0.377 0.000 2.330 194 A HA 0.365 4.694 4.320 0.016 0.000 0.327 194 A C -2.106 175.194 177.584 -0.473 0.000 1.155 194 A CA -1.494 50.416 52.037 -0.212 0.000 0.803 194 A CB 1.285 20.321 19.000 0.059 0.000 1.208 194 A HN 0.789 nan 8.150 nan 0.000 0.477 195 P HA 0.017 nan 4.420 nan 0.000 0.261 195 P C 1.093 178.118 177.300 -0.458 0.000 1.268 195 P CA 0.860 63.706 63.100 -0.423 0.000 0.833 195 P CB 0.226 31.597 31.700 -0.549 0.000 1.231 196 T N -4.146 110.277 114.554 -0.218 0.000 2.896 196 T HA 0.143 4.502 4.350 0.016 0.000 0.263 196 T C 1.745 176.467 174.700 0.036 0.000 1.050 196 T CA 1.399 63.381 62.100 -0.197 0.000 1.140 196 T CB -1.221 67.617 68.868 -0.051 0.000 0.877 196 T HN 0.184 nan 8.240 nan 0.000 0.457 197 G N 1.872 110.758 108.800 0.143 0.000 2.176 197 G HA2 -0.172 3.798 3.960 0.016 0.000 0.253 197 G HA3 -0.172 3.798 3.960 0.016 0.000 0.253 197 G C 0.088 175.112 174.900 0.208 0.000 0.979 197 G CA 0.097 45.286 45.100 0.147 0.000 0.641 197 G HN 0.798 nan 8.290 nan 0.000 0.530 198 I N 0.468 121.192 120.570 0.256 0.000 2.321 198 I HA 0.530 4.710 4.170 0.016 0.000 0.291 198 I C -0.917 175.366 176.117 0.277 0.000 0.998 198 I CA -0.725 60.718 61.300 0.238 0.000 1.227 198 I CB 1.284 39.408 38.000 0.207 0.000 1.368 198 I HN -0.153 nan 8.210 nan 0.000 0.466 199 D N 7.071 127.606 120.400 0.224 0.000 2.350 199 D HA 0.487 5.137 4.640 0.016 0.000 0.245 199 D C -2.471 173.857 176.300 0.047 0.000 1.036 199 D CA -1.263 52.889 54.000 0.253 0.000 0.848 199 D CB 2.203 43.216 40.800 0.355 0.000 1.307 199 D HN 0.268 nan 8.370 nan 0.000 0.469 200 P HA 0.057 nan 4.420 nan 0.000 0.269 200 P C 0.058 177.186 177.300 -0.287 0.000 1.209 200 P CA 0.001 62.799 63.100 -0.504 0.000 0.776 200 P CB 0.565 31.532 31.700 -1.221 0.000 0.876 201 T N 1.495 115.921 114.554 -0.214 0.000 2.828 201 T HA 0.060 4.420 4.350 0.016 0.000 0.290 201 T C 1.291 176.032 174.700 0.068 0.000 1.019 201 T CA -0.459 61.622 62.100 -0.030 0.000 1.031 201 T CB 0.055 68.880 68.868 -0.073 0.000 1.001 201 T HN 0.228 nan 8.240 nan 0.000 0.531 202 L N 2.764 124.107 121.223 0.198 0.000 2.129 202 L HA -0.067 4.282 4.340 0.016 0.000 0.212 202 L C 2.238 179.215 176.870 0.178 0.000 1.087 202 L CA 1.995 57.000 54.840 0.274 0.000 0.757 202 L CB -0.781 41.387 42.059 0.181 0.000 0.896 202 L HN 0.795 nan 8.230 nan 0.000 0.434 203 E N -1.205 119.027 120.200 0.054 0.000 2.107 203 E HA -0.231 4.129 4.350 0.016 0.000 0.191 203 E C 2.155 178.731 176.600 -0.039 0.000 0.982 203 E CA 1.180 57.584 56.400 0.007 0.000 0.809 203 E CB -0.113 29.566 29.700 -0.036 0.000 0.756 203 E HN 0.655 nan 8.360 nan 0.000 0.459 204 Q N -0.480 119.209 119.800 -0.184 0.000 2.167 204 Q HA -0.141 4.209 4.340 0.016 0.000 0.202 204 Q C 1.680 177.643 176.000 -0.061 0.000 0.970 204 Q CA 1.061 56.628 55.803 -0.393 0.000 0.855 204 Q CB -0.074 28.174 28.738 -0.817 0.000 0.911 204 Q HN 0.397 nan 8.270 nan 0.000 0.438 205 W N 1.086 122.419 121.300 0.055 0.000 2.388 205 W HA -0.178 4.492 4.660 0.016 0.000 0.294 205 W C 2.246 178.835 176.519 0.116 0.000 1.212 205 W CA 0.766 58.214 57.345 0.172 0.000 1.271 205 W CB 0.186 29.755 29.460 0.182 0.000 1.126 205 W HN 0.214 nan 8.180 nan 0.000 0.535 206 Q N -0.784 119.182 119.800 0.277 0.000 2.119 206 Q HA -0.177 4.172 4.340 0.016 0.000 0.201 206 Q C 2.303 178.340 176.000 0.062 0.000 0.972 206 Q CA 2.108 57.983 55.803 0.120 0.000 0.847 206 Q CB -0.676 28.112 28.738 0.084 0.000 0.903 206 Q HN 0.344 nan 8.270 nan 0.000 0.433 207 T N -0.648 113.970 114.554 0.107 0.000 2.821 207 T HA -0.097 4.262 4.350 0.016 0.000 0.267 207 T C 1.827 176.604 174.700 0.128 0.000 1.046 207 T CA 0.507 62.678 62.100 0.119 0.000 1.139 207 T CB -0.126 68.865 68.868 0.205 0.000 0.871 207 T HN 0.008 nan 8.240 nan 0.000 0.454 208 L N 1.892 123.247 121.223 0.220 0.000 2.046 208 L HA 0.213 4.562 4.340 0.016 0.000 0.208 208 L C 3.119 179.988 176.870 -0.002 0.000 1.077 208 L CA 1.552 56.540 54.840 0.248 0.000 0.747 208 L CB -1.661 40.647 42.059 0.415 0.000 0.896 208 L HN 0.465 nan 8.230 nan 0.000 0.432 209 A N -1.395 121.174 122.820 -0.418 0.000 1.865 209 A HA -0.295 4.034 4.320 0.016 0.000 0.217 209 A C 2.267 179.666 177.584 -0.308 0.000 1.191 209 A CA 1.889 53.403 52.037 -0.872 0.000 0.623 209 A CB -0.574 17.984 19.000 -0.737 0.000 0.826 209 A HN 0.489 nan 8.150 nan 0.000 0.444 210 Q N -1.256 118.430 119.800 -0.190 0.000 2.084 210 Q HA -0.147 4.203 4.340 0.016 0.000 0.202 210 Q C 2.061 177.966 176.000 -0.158 0.000 0.978 210 Q CA 1.635 57.347 55.803 -0.152 0.000 0.844 210 Q CB -0.279 28.404 28.738 -0.092 0.000 0.898 210 Q HN 0.625 nan 8.270 nan 0.000 0.426 211 L N -0.319 120.836 121.223 -0.114 0.000 2.093 211 L HA -0.131 4.219 4.340 0.016 0.000 0.208 211 L C 2.217 178.888 176.870 -0.333 0.000 1.085 211 L CA 1.853 56.592 54.840 -0.167 0.000 0.755 211 L CB -0.762 41.258 42.059 -0.065 0.000 0.904 211 L HN 0.111 nan 8.230 nan 0.000 0.435 212 S N -1.251 114.345 115.700 -0.174 0.000 2.359 212 S HA -0.179 4.301 4.470 0.016 0.000 0.224 212 S C 1.976 176.436 174.600 -0.233 0.000 1.035 212 S CA 1.707 59.822 58.200 -0.142 0.000 1.018 212 S CB -0.462 63.059 63.200 0.534 0.000 0.876 212 S HN 0.320 nan 8.310 nan 0.000 0.448 213 V N 1.704 121.460 119.914 -0.264 0.000 2.343 213 V HA -0.143 3.987 4.120 0.016 0.000 0.247 213 V C 2.541 178.469 176.094 -0.277 0.000 1.051 213 V CA 2.162 64.260 62.300 -0.338 0.000 1.036 213 V CB -0.748 30.826 31.823 -0.415 0.000 0.654 213 V HN 0.541 nan 8.190 nan 0.000 0.451 214 E N -0.315 119.707 120.200 -0.297 0.000 2.077 214 E HA -0.204 4.156 4.350 0.016 0.000 0.193 214 E C 2.138 178.526 176.600 -0.353 0.000 0.989 214 E CA 0.968 57.203 56.400 -0.276 0.000 0.800 214 E CB -0.033 29.517 29.700 -0.250 0.000 0.746 214 E HN 0.424 nan 8.360 nan 0.000 0.452 215 K N -0.858 119.170 120.400 -0.620 0.000 2.400 215 K HA 0.043 4.373 4.320 0.016 0.000 0.194 215 K C 0.988 177.268 176.600 -0.534 0.000 1.033 215 K CA 0.776 56.567 56.287 -0.826 0.000 1.021 215 K CB 0.854 32.217 32.500 -1.894 0.000 0.808 215 K HN 0.258 nan 8.250 nan 0.000 0.505 216 G N 1.892 110.491 108.800 -0.335 0.000 2.212 216 G HA2 -0.212 3.758 3.960 0.016 0.000 0.255 216 G HA3 -0.212 3.758 3.960 0.016 0.000 0.255 216 G C -0.363 174.710 174.900 0.287 0.000 1.062 216 G CA -0.114 44.983 45.100 -0.005 0.000 0.815 216 G HN 0.271 nan 8.290 nan 0.000 0.497 217 W N -1.081 120.307 121.300 0.147 0.000 2.184 217 W HA 0.606 5.276 4.660 0.016 0.000 0.338 217 W C 0.889 177.548 176.519 0.233 0.000 1.257 217 W CA -1.237 56.211 57.345 0.170 0.000 1.243 217 W CB 0.835 30.417 29.460 0.203 0.000 1.122 217 W HN 0.154 nan 8.180 nan 0.000 0.585 218 L N 4.704 126.187 121.223 0.435 0.000 2.276 218 L HA 0.378 4.727 4.340 0.016 0.000 0.286 218 L C -2.314 174.740 176.870 0.306 0.000 1.024 218 L CA -2.063 52.980 54.840 0.339 0.000 0.826 218 L CB 1.151 43.361 42.059 0.252 0.000 1.211 218 L HN -0.016 nan 8.230 nan 0.000 0.422 219 P HA 0.215 nan 4.420 nan 0.000 0.279 219 P C -1.125 176.306 177.300 0.219 0.000 1.239 219 P CA -0.181 63.083 63.100 0.273 0.000 0.789 219 P CB 1.025 32.897 31.700 0.287 0.000 0.933 220 L N 4.188 125.477 121.223 0.111 0.000 2.372 220 L HA 0.487 4.837 4.340 0.016 0.000 0.273 220 L C -1.197 175.714 176.870 0.069 0.000 0.989 220 L CA -0.805 54.128 54.840 0.155 0.000 0.841 220 L CB 0.507 42.645 42.059 0.132 0.000 1.225 220 L HN 0.234 nan 8.230 nan 0.000 0.414 221 F N 2.886 122.901 119.950 0.107 0.000 2.404 221 F HA 0.260 4.797 4.527 0.016 0.000 0.345 221 F C 0.424 176.291 175.800 0.112 0.000 1.110 221 F CA -0.174 57.869 58.000 0.072 0.000 1.130 221 F CB 1.181 40.136 39.000 -0.075 0.000 1.129 221 F HN 0.395 nan 8.300 nan 0.000 0.500 222 D N 4.148 124.689 120.400 0.234 0.000 2.392 222 D HA 0.166 4.815 4.640 0.016 0.000 0.228 222 D C -1.411 175.057 176.300 0.281 0.000 1.074 222 D CA -0.193 53.927 54.000 0.201 0.000 0.838 222 D CB 0.450 41.316 40.800 0.111 0.000 1.067 222 D HN 0.176 nan 8.370 nan 0.000 0.511 223 F N 3.628 123.621 119.950 0.071 0.000 2.453 223 F HA 0.488 5.026 4.527 0.018 0.000 0.358 223 F C 0.331 176.091 175.800 -0.068 0.000 1.129 223 F CA -1.355 56.679 58.000 0.057 0.000 1.200 223 F CB 0.710 39.718 39.000 0.014 0.000 1.431 223 F HN 0.465 nan 8.300 nan 0.000 0.503 224 A N 2.752 125.629 122.820 0.094 0.000 2.303 224 A HA 0.241 4.571 4.320 0.016 0.000 0.217 224 A C 0.310 177.616 177.584 -0.465 0.000 1.205 224 A CA 0.305 52.152 52.037 -0.317 0.000 0.875 224 A CB -0.386 18.282 19.000 -0.554 0.000 0.910 224 A HN 0.410 nan 8.150 nan 0.000 0.501 225 F N 0.038 120.033 119.950 0.076 0.000 2.835 225 F HA 0.282 4.819 4.527 0.017 0.000 0.342 225 F C 0.586 176.520 175.800 0.222 0.000 1.202 225 F CA -0.557 57.546 58.000 0.172 0.000 1.240 225 F CB 0.307 39.392 39.000 0.142 0.000 1.005 225 F HN 0.185 nan 8.300 nan 0.000 0.507 226 Q N 0.788 120.567 119.800 -0.034 0.000 2.263 226 Q HA 0.337 4.687 4.340 0.016 0.000 0.289 226 Q C 1.300 177.311 176.000 0.019 0.000 1.061 226 Q CA 1.478 57.164 55.803 -0.195 0.000 0.927 226 Q CB 0.505 28.795 28.738 -0.747 0.000 1.154 226 Q HN 0.729 nan 8.270 nan 0.000 0.378 227 G N 3.238 112.058 108.800 0.033 0.000 2.194 227 G HA2 -0.280 3.690 3.960 0.016 0.000 0.236 227 G HA3 -0.280 3.690 3.960 0.016 0.000 0.236 227 G C 0.201 174.990 174.900 -0.184 0.000 0.987 227 G CA 0.145 45.172 45.100 -0.122 0.000 0.635 227 G HN 0.666 nan 8.290 nan 0.000 0.520 228 F N 1.271 121.253 119.950 0.054 0.000 2.664 228 F HA 0.513 5.049 4.527 0.014 0.000 0.296 228 F C 2.577 178.403 175.800 0.044 0.000 1.125 228 F CA 1.517 59.549 58.000 0.053 0.000 1.444 228 F CB 0.132 39.214 39.000 0.137 0.000 1.114 228 F HN 0.362 nan 8.300 nan 0.000 0.576 229 A N 0.280 123.237 122.820 0.227 0.000 1.864 229 A HA 0.113 4.443 4.320 0.016 0.000 0.213 229 A C 1.987 179.634 177.584 0.104 0.000 1.266 229 A CA 0.967 53.108 52.037 0.172 0.000 0.612 229 A CB -0.129 18.997 19.000 0.210 0.000 0.940 229 A HN 0.248 nan 8.150 nan 0.000 0.463 230 R N -2.384 118.167 120.500 0.085 0.000 2.350 230 R HA 0.437 4.787 4.340 0.016 0.000 0.199 230 R C 0.616 176.914 176.300 -0.003 0.000 0.876 230 R CA 0.713 56.839 56.100 0.043 0.000 1.062 230 R CB 1.116 31.453 30.300 0.061 0.000 1.263 230 R HN 0.678 nan 8.270 nan 0.000 0.641 234 E N 1.219 121.430 120.200 0.019 0.000 2.112 234 E HA -0.121 4.238 4.350 0.016 0.000 0.190 234 E C 1.500 178.133 176.600 0.055 0.000 0.979 234 E CA 1.221 57.642 56.400 0.037 0.000 0.814 234 E CB 0.263 29.976 29.700 0.022 0.000 0.762 234 E HN 0.436 nan 8.360 nan 0.000 0.460 235 E N 1.285 121.518 120.200 0.054 0.000 2.077 235 E HA -0.156 4.204 4.350 0.016 0.000 0.193 235 E C 1.622 178.286 176.600 0.108 0.000 0.989 235 E CA 1.193 57.636 56.400 0.071 0.000 0.800 235 E CB -0.128 29.612 29.700 0.067 0.000 0.746 235 E HN 0.141 nan 8.360 nan 0.000 0.452 236 D N -0.155 120.333 120.400 0.147 0.000 2.263 236 D HA -0.093 4.557 4.640 0.016 0.000 0.208 236 D C 1.344 177.819 176.300 0.290 0.000 0.971 236 D CA 1.200 55.351 54.000 0.252 0.000 0.867 236 D CB -0.127 40.857 40.800 0.308 0.000 0.929 236 D HN 0.227 nan 8.370 nan 0.000 0.492 237 A N 0.798 123.746 122.820 0.214 0.000 2.275 237 A HA -0.019 4.311 4.320 0.016 0.000 0.212 237 A C 1.895 179.425 177.584 -0.089 0.000 1.201 237 A CA 0.354 52.464 52.037 0.123 0.000 0.843 237 A CB -0.366 18.724 19.000 0.150 0.000 0.873 237 A HN 0.335 nan 8.150 nan 0.000 0.492 238 E N -0.130 120.035 120.200 -0.058 0.000 2.110 238 E HA -0.126 4.234 4.350 0.016 0.000 0.193 238 E C 1.822 178.286 176.600 -0.227 0.000 0.988 238 E CA 1.236 57.587 56.400 -0.082 0.000 0.804 238 E CB -0.678 29.027 29.700 0.008 0.000 0.745 238 E HN 0.336 nan 8.360 nan 0.000 0.458 239 G N 1.959 110.442 108.800 -0.528 0.000 2.421 239 G HA2 -0.264 3.705 3.960 0.016 0.000 0.216 239 G HA3 -0.264 3.705 3.960 0.016 0.000 0.216 239 G C 1.580 175.992 174.900 -0.815 0.000 1.171 239 G CA 0.963 45.379 45.100 -1.139 0.000 0.775 239 G HN 0.294 nan 8.290 nan 0.000 0.543 240 L N 0.574 121.204 121.223 -0.989 0.000 2.042 240 L HA 0.026 4.376 4.340 0.016 0.000 0.210 240 L C 2.788 179.387 176.870 -0.452 0.000 1.076 240 L CA 1.773 55.901 54.840 -1.186 0.000 0.749 240 L CB -0.419 40.913 42.059 -1.212 0.000 0.893 240 L HN 0.141 nan 8.230 nan 0.000 0.432 241 R N -0.439 119.920 120.500 -0.236 0.000 2.148 241 R HA 0.011 4.361 4.340 0.016 0.000 0.223 241 R C 2.280 178.581 176.300 0.003 0.000 1.088 241 R CA 0.952 57.031 56.100 -0.034 0.000 0.985 241 R CB -0.562 29.740 30.300 0.004 0.000 0.880 241 R HN 0.539 nan 8.270 nan 0.000 0.451 242 A N 0.505 123.324 122.820 -0.001 0.000 1.933 242 A HA -0.130 4.200 4.320 0.016 0.000 0.218 242 A C 1.833 179.496 177.584 0.131 0.000 1.175 242 A CA 1.122 53.205 52.037 0.078 0.000 0.628 242 A CB -0.473 18.609 19.000 0.137 0.000 0.814 242 A HN 0.225 nan 8.150 nan 0.000 0.444 243 F N -0.232 119.708 119.950 -0.016 0.000 2.187 243 F HA 0.028 4.565 4.527 0.016 0.000 0.295 243 F C 2.761 178.643 175.800 0.136 0.000 1.091 243 F CA 0.842 58.913 58.000 0.118 0.000 1.308 243 F CB -0.148 38.877 39.000 0.042 0.000 1.030 243 F HN 0.251 nan 8.300 nan 0.000 0.487 244 A N -0.072 122.856 122.820 0.179 0.000 2.024 244 A HA -0.116 4.214 4.320 0.016 0.000 0.220 244 A C 2.242 179.844 177.584 0.031 0.000 1.164 244 A CA 1.645 53.718 52.037 0.060 0.000 0.643 244 A CB -1.073 17.902 19.000 -0.041 0.000 0.806 244 A HN 0.332 nan 8.150 nan 0.000 0.451 245 A N -1.745 121.104 122.820 0.048 0.000 2.016 245 A HA 0.134 4.464 4.320 0.016 0.000 0.217 245 A C 2.043 179.638 177.584 0.017 0.000 1.162 245 A CA 1.738 53.783 52.037 0.014 0.000 0.662 245 A CB -0.283 18.723 19.000 0.011 0.000 0.812 245 A HN 0.460 nan 8.150 nan 0.000 0.450 246 M N -0.692 118.942 119.600 0.057 0.000 2.357 246 M HA 0.125 4.614 4.480 0.016 0.000 0.266 246 M C 0.462 176.722 176.300 -0.066 0.000 1.095 246 M CA 0.876 56.165 55.300 -0.018 0.000 1.156 246 M CB 0.057 32.629 32.600 -0.048 0.000 1.365 246 M HN 0.405 nan 8.290 nan 0.000 0.447 247 H N -0.147 118.943 119.070 0.033 0.000 2.481 247 H HA 0.194 4.760 4.556 0.016 0.000 0.339 247 H C 0.419 175.775 175.328 0.046 0.000 1.131 247 H CA -0.565 55.525 56.048 0.070 0.000 1.301 247 H CB 1.199 31.064 29.762 0.172 0.000 1.476 247 H HN -0.083 nan 8.280 nan 0.000 0.529 248 K N 1.415 121.908 120.400 0.154 0.000 2.137 248 K HA 0.044 4.374 4.320 0.016 0.000 0.202 248 K C 0.202 176.883 176.600 0.135 0.000 1.052 248 K CA 0.969 57.316 56.287 0.100 0.000 0.961 248 K CB 0.330 32.874 32.500 0.074 0.000 0.741 248 K HN 0.689 nan 8.250 nan 0.000 0.452 249 E N 0.478 120.804 120.200 0.210 0.000 2.266 249 E HA 0.563 4.923 4.350 0.016 0.000 0.268 249 E C -0.645 176.106 176.600 0.252 0.000 0.879 249 E CA -0.635 55.891 56.400 0.210 0.000 0.762 249 E CB 2.199 32.025 29.700 0.210 0.000 1.199 249 E HN 0.020 nan 8.360 nan 0.000 0.422 250 L N -1.006 120.347 121.223 0.217 0.000 2.775 250 L HA 0.683 5.032 4.340 0.016 0.000 0.263 250 L C -1.574 175.442 176.870 0.243 0.000 1.017 250 L CA -1.072 53.910 54.840 0.236 0.000 0.891 250 L CB 1.478 43.669 42.059 0.220 0.000 1.482 250 L HN 0.508 nan 8.230 nan 0.000 0.410 251 I N 1.782 122.518 120.570 0.276 0.000 2.582 251 I HA 0.672 4.851 4.170 0.016 0.000 0.292 251 I C -1.151 175.141 176.117 0.291 0.000 1.066 251 I CA -1.099 60.361 61.300 0.265 0.000 1.053 251 I CB 2.438 40.601 38.000 0.273 0.000 1.241 251 I HN 0.512 nan 8.210 nan 0.000 0.421 252 V N 5.157 125.222 119.914 0.252 0.000 2.531 252 V HA 0.826 4.955 4.120 0.016 0.000 0.301 252 V C -0.629 175.579 176.094 0.189 0.000 1.034 252 V CA -0.187 62.257 62.300 0.240 0.000 0.865 252 V CB 1.684 33.608 31.823 0.168 0.000 0.995 252 V HN 0.817 nan 8.190 nan 0.000 0.424 253 A N 5.453 128.395 122.820 0.202 0.000 2.322 253 A HA 0.798 5.127 4.320 0.016 0.000 0.327 253 A C 0.285 177.926 177.584 0.096 0.000 1.394 253 A CA -0.060 52.067 52.037 0.150 0.000 0.921 253 A CB 0.190 19.296 19.000 0.177 0.000 1.153 253 A HN 1.379 nan 8.150 nan 0.000 0.523 254 S N 1.479 117.183 115.700 0.007 0.000 2.654 254 S HA 0.792 5.272 4.470 0.016 0.000 0.283 254 S C 0.113 174.562 174.600 -0.252 0.000 1.180 254 S CA -0.518 57.593 58.200 -0.147 0.000 1.021 254 S CB 1.638 64.658 63.200 -0.300 0.000 1.018 254 S HN 1.043 nan 8.310 nan 0.000 0.532 255 S N -0.013 115.447 115.700 -0.399 0.000 2.548 255 S HA 0.595 5.074 4.470 0.016 0.000 0.286 255 S C -1.304 172.984 174.600 -0.521 0.000 1.098 255 S CA -0.634 57.348 58.200 -0.364 0.000 0.930 255 S CB 0.792 63.794 63.200 -0.330 0.000 1.070 255 S HN 0.680 nan 8.310 nan 0.000 0.480 256 Y N 2.044 122.268 120.300 -0.127 0.000 2.500 256 Y HA 0.325 4.887 4.550 0.020 0.000 0.246 256 Y C 2.289 178.120 175.900 -0.114 0.000 1.146 256 Y CA -0.142 57.911 58.100 -0.079 0.000 1.230 256 Y CB 0.163 38.490 38.460 -0.222 0.000 1.214 256 Y HN 0.630 nan 8.280 nan 0.000 0.526 257 S N 0.436 116.065 115.700 -0.118 0.000 2.372 257 S HA -0.246 4.234 4.470 0.016 0.000 0.227 257 S C 1.805 176.045 174.600 -0.600 0.000 1.044 257 S CA 2.109 60.139 58.200 -0.283 0.000 1.050 257 S CB 0.005 63.064 63.200 -0.235 0.000 0.901 257 S HN 0.416 nan 8.310 nan 0.000 0.447 258 K N 1.224 121.385 120.400 -0.398 0.000 2.190 258 K HA 0.144 4.474 4.320 0.016 0.000 0.202 258 K C 1.652 178.335 176.600 0.139 0.000 1.045 258 K CA 0.942 57.053 56.287 -0.293 0.000 0.976 258 K CB -0.274 32.057 32.500 -0.283 0.000 0.849 258 K HN 0.575 nan 8.250 nan 0.000 0.468 259 N N -0.211 118.676 118.700 0.312 0.000 2.520 259 N HA -0.095 4.655 4.740 0.016 0.000 0.185 259 N C 0.656 176.328 175.510 0.270 0.000 1.068 259 N CA 0.701 53.960 53.050 0.349 0.000 0.911 259 N CB 0.023 38.700 38.487 0.316 0.000 0.961 259 N HN 0.077 nan 8.380 nan 0.000 0.446 260 F N -0.126 119.913 119.950 0.148 0.000 2.706 260 F HA 0.369 4.902 4.527 0.011 0.000 0.313 260 F C 1.425 177.215 175.800 -0.016 0.000 1.096 260 F CA -0.118 57.933 58.000 0.085 0.000 1.219 260 F CB 0.955 39.895 39.000 -0.100 0.000 1.051 260 F HN 0.082 nan 8.300 nan 0.000 0.568 261 G N 1.619 110.424 108.800 0.009 0.000 2.305 261 G HA2 -0.309 3.661 3.960 0.016 0.000 0.287 261 G HA3 -0.309 3.661 3.960 0.016 0.000 0.287 261 G C 0.448 175.323 174.900 -0.041 0.000 1.036 261 G CA 0.329 45.389 45.100 -0.067 0.000 0.887 261 G HN 0.423 nan 8.290 nan 0.000 0.505 262 L N -0.497 120.629 121.223 -0.161 0.000 2.984 262 L HA 0.275 4.624 4.340 0.016 0.000 0.246 262 L C 2.078 178.921 176.870 -0.046 0.000 1.268 262 L CA -0.797 54.018 54.840 -0.042 0.000 1.054 262 L CB -0.319 41.713 42.059 -0.045 0.000 1.393 262 L HN 0.326 nan 8.230 nan 0.000 0.532 263 Y N 1.079 121.412 120.300 0.055 0.000 1.997 263 Y HA -0.401 4.157 4.550 0.013 0.000 0.265 263 Y C 2.478 178.383 175.900 0.008 0.000 1.193 263 Y CA 2.214 60.327 58.100 0.023 0.000 1.106 263 Y CB -0.680 37.799 38.460 0.032 0.000 0.940 263 Y HN 0.561 nan 8.280 nan 0.000 0.494 264 N N -0.309 118.507 118.700 0.195 0.000 2.521 264 N HA -0.097 4.653 4.740 0.016 0.000 0.188 264 N C 0.700 176.242 175.510 0.054 0.000 1.146 264 N CA 0.901 54.011 53.050 0.101 0.000 0.893 264 N CB -0.358 38.182 38.487 0.089 0.000 0.975 264 N HN 0.346 nan 8.380 nan 0.000 0.451 265 E N 0.696 120.922 120.200 0.043 0.000 2.479 265 E HA 0.054 4.413 4.350 0.016 0.000 0.193 265 E C -0.201 176.377 176.600 -0.036 0.000 1.049 265 E CA -0.106 56.304 56.400 0.017 0.000 0.870 265 E CB 0.014 29.729 29.700 0.023 0.000 0.944 265 E HN 0.182 nan 8.360 nan 0.000 0.492 266 R N 0.057 120.536 120.500 -0.035 0.000 3.059 266 R HA -0.150 4.200 4.340 0.016 0.000 0.251 266 R C -0.255 175.984 176.300 -0.101 0.000 0.886 266 R CA 0.244 56.303 56.100 -0.068 0.000 0.634 266 R CB -2.970 27.278 30.300 -0.087 0.000 1.282 266 R HN 0.084 nan 8.270 nan 0.000 0.487 267 V N 0.088 119.955 119.914 -0.078 0.000 2.357 267 V HA 0.885 5.014 4.120 0.016 0.000 0.284 267 V C 0.628 176.781 176.094 0.099 0.000 1.018 267 V CA 0.530 62.789 62.300 -0.067 0.000 0.841 267 V CB 1.636 33.376 31.823 -0.139 0.000 0.991 267 V HN 0.713 nan 8.190 nan 0.000 0.437 268 G N 4.380 113.262 108.800 0.136 0.000 2.663 268 G HA2 0.928 4.897 3.960 0.016 0.000 0.299 268 G HA3 0.928 4.897 3.960 0.016 0.000 0.299 268 G C -1.230 173.853 174.900 0.305 0.000 1.372 268 G CA -0.241 44.961 45.100 0.170 0.000 0.781 268 G HN 1.589 nan 8.290 nan 0.000 0.491 269 A N -1.706 121.234 122.820 0.200 0.000 2.574 269 A HA 0.636 4.965 4.320 0.016 0.000 0.297 269 A C -1.237 176.436 177.584 0.147 0.000 1.062 269 A CA -0.261 51.920 52.037 0.240 0.000 0.686 269 A CB 1.403 20.553 19.000 0.250 0.000 1.285 269 A HN 1.886 nan 8.150 nan 0.000 0.403 270 C N 1.976 121.383 119.300 0.178 0.000 2.293 270 C HA 0.783 5.253 4.460 0.016 0.000 0.323 270 C C 0.006 175.098 174.990 0.170 0.000 1.240 270 C CA 0.047 59.166 59.018 0.169 0.000 1.497 270 C CB -0.544 27.304 27.740 0.181 0.000 2.171 270 C HN 0.806 nan 8.230 nan 0.000 0.465 271 T N 6.940 121.577 114.554 0.139 0.000 2.794 271 T HA 0.451 4.810 4.350 0.016 0.000 0.280 271 T C -0.427 174.357 174.700 0.140 0.000 0.987 271 T CA -0.201 61.970 62.100 0.119 0.000 0.993 271 T CB 1.061 70.001 68.868 0.119 0.000 0.939 271 T HN 0.625 nan 8.240 nan 0.000 0.449 272 L N 3.578 124.846 121.223 0.076 0.000 2.322 272 L HA 0.733 5.083 4.340 0.016 0.000 0.279 272 L C -0.930 175.976 176.870 0.060 0.000 1.036 272 L CA -0.856 54.030 54.840 0.076 0.000 0.807 272 L CB 1.555 43.629 42.059 0.025 0.000 1.226 272 L HN 0.371 nan 8.230 nan 0.000 0.433 273 V N 3.025 122.993 119.914 0.091 0.000 2.577 273 V HA 0.766 4.896 4.120 0.016 0.000 0.303 273 V C -0.182 175.953 176.094 0.069 0.000 1.042 273 V CA -0.468 61.855 62.300 0.039 0.000 0.872 273 V CB 1.529 33.354 31.823 0.003 0.000 0.998 273 V HN 0.892 nan 8.190 nan 0.000 0.423 274 A N 3.142 125.988 122.820 0.042 0.000 2.437 274 A HA 0.950 5.279 4.320 0.016 0.000 0.288 274 A C 1.145 178.752 177.584 0.038 0.000 1.201 274 A CA 0.078 52.156 52.037 0.068 0.000 0.795 274 A CB 1.314 20.362 19.000 0.080 0.000 1.359 274 A HN 1.223 nan 8.150 nan 0.000 0.435 275 A N -0.438 122.411 122.820 0.047 0.000 1.908 275 A HA 0.177 4.506 4.320 0.016 0.000 0.218 275 A C 0.587 178.177 177.584 0.011 0.000 1.181 275 A CA 2.398 54.453 52.037 0.029 0.000 0.627 275 A CB -0.778 18.243 19.000 0.035 0.000 0.818 275 A HN 1.027 nan 8.150 nan 0.000 0.445 276 D N -4.483 115.927 120.400 0.016 0.000 2.579 276 D HA 0.475 5.124 4.640 0.016 0.000 0.257 276 D C 0.609 176.913 176.300 0.007 0.000 1.176 276 D CA 0.038 54.042 54.000 0.007 0.000 0.914 276 D CB 0.535 41.341 40.800 0.011 0.000 1.431 276 D HN -0.096 nan 8.370 nan 0.000 0.454 277 S N -0.186 115.515 115.700 0.001 0.000 2.359 277 S HA -0.288 4.191 4.470 0.016 0.000 0.224 277 S C 1.642 176.252 174.600 0.018 0.000 1.035 277 S CA 1.539 59.739 58.200 0.000 0.000 1.018 277 S CB -0.601 62.598 63.200 -0.002 0.000 0.876 277 S HN 0.755 nan 8.310 nan 0.000 0.448 278 E N 0.849 121.063 120.200 0.023 0.000 2.097 278 E HA -0.228 4.132 4.350 0.016 0.000 0.196 278 E C 2.108 178.738 176.600 0.050 0.000 1.000 278 E CA 1.718 58.139 56.400 0.035 0.000 0.804 278 E CB -0.352 29.366 29.700 0.031 0.000 0.740 278 E HN 0.513 nan 8.360 nan 0.000 0.454 279 T N -0.934 113.651 114.554 0.052 0.000 2.896 279 T HA -0.034 4.325 4.350 0.016 0.000 0.263 279 T C 1.808 176.561 174.700 0.087 0.000 1.050 279 T CA 0.956 63.100 62.100 0.073 0.000 1.140 279 T CB -0.148 68.764 68.868 0.073 0.000 0.877 279 T HN 0.149 nan 8.240 nan 0.000 0.457 280 V N 1.560 121.511 119.914 0.062 0.000 2.407 280 V HA -0.123 4.006 4.120 0.016 0.000 0.248 280 V C 2.050 178.196 176.094 0.086 0.000 1.055 280 V CA 2.520 64.853 62.300 0.054 0.000 1.049 280 V CB -0.572 31.245 31.823 -0.009 0.000 0.662 280 V HN 0.486 nan 8.190 nan 0.000 0.455 281 D N -0.523 119.926 120.400 0.081 0.000 2.144 281 D HA -0.143 4.506 4.640 0.016 0.000 0.200 281 D C 2.294 178.685 176.300 0.152 0.000 0.978 281 D CA 1.288 55.362 54.000 0.123 0.000 0.833 281 D CB -0.246 40.604 40.800 0.083 0.000 0.961 281 D HN 0.390 nan 8.370 nan 0.000 0.470 282 R N 0.308 120.882 120.500 0.122 0.000 2.075 282 R HA -0.001 4.349 4.340 0.016 0.000 0.232 282 R C 2.066 178.460 176.300 0.157 0.000 1.126 282 R CA 1.307 57.479 56.100 0.119 0.000 0.963 282 R CB -0.077 30.283 30.300 0.101 0.000 0.858 282 R HN 0.107 nan 8.270 nan 0.000 0.435 283 A N -0.128 122.806 122.820 0.190 0.000 1.929 283 A HA -0.139 4.190 4.320 0.016 0.000 0.216 283 A C 1.905 179.582 177.584 0.155 0.000 1.176 283 A CA 0.847 53.042 52.037 0.263 0.000 0.628 283 A CB -0.624 18.554 19.000 0.297 0.000 0.816 283 A HN 0.438 nan 8.150 nan 0.000 0.444 284 F N 2.043 121.962 119.950 -0.051 0.000 2.171 284 F HA -0.175 4.360 4.527 0.015 0.000 0.300 284 F C 2.784 178.549 175.800 -0.057 0.000 1.090 284 F CA 1.505 59.440 58.000 -0.109 0.000 1.293 284 F CB -0.403 38.563 39.000 -0.057 0.000 1.013 284 F HN 0.343 nan 8.300 nan 0.000 0.486 285 S N -0.618 115.098 115.700 0.027 0.000 2.382 285 S HA -0.226 4.253 4.470 0.016 0.000 0.228 285 S C 1.881 176.437 174.600 -0.073 0.000 1.027 285 S CA 1.104 59.267 58.200 -0.061 0.000 0.991 285 S CB -0.635 62.579 63.200 0.023 0.000 0.823 285 S HN 0.453 nan 8.310 nan 0.000 0.469 286 Q N 0.451 120.272 119.800 0.035 0.000 2.230 286 Q HA 0.140 4.489 4.340 0.016 0.000 0.202 286 Q C 2.063 178.118 176.000 0.091 0.000 0.963 286 Q CA 1.072 56.943 55.803 0.114 0.000 0.866 286 Q CB -0.393 28.507 28.738 0.271 0.000 0.931 286 Q HN 0.762 nan 8.270 nan 0.000 0.452 287 M N 0.085 119.623 119.600 -0.102 0.000 2.319 287 M HA -0.124 4.365 4.480 0.016 0.000 0.265 287 M C 1.527 177.652 176.300 -0.291 0.000 1.068 287 M CA 1.296 56.450 55.300 -0.244 0.000 1.118 287 M CB 0.195 32.483 32.600 -0.521 0.000 1.395 287 M HN -0.062 nan 8.290 nan 0.000 0.435 288 K N 0.087 120.244 120.400 -0.404 0.000 2.103 288 K HA 0.031 4.361 4.320 0.016 0.000 0.204 288 K C 1.940 178.408 176.600 -0.221 0.000 1.052 288 K CA 1.192 57.251 56.287 -0.380 0.000 0.945 288 K CB -0.139 32.106 32.500 -0.425 0.000 0.722 288 K HN 0.409 nan 8.250 nan 0.000 0.443 289 A N 1.135 123.869 122.820 -0.144 0.000 1.969 289 A HA -0.063 4.267 4.320 0.016 0.000 0.218 289 A C 2.251 179.783 177.584 -0.087 0.000 1.169 289 A CA 1.686 53.666 52.037 -0.094 0.000 0.635 289 A CB -0.507 18.468 19.000 -0.043 0.000 0.810 289 A HN 0.319 nan 8.150 nan 0.000 0.445 290 A N -0.265 122.518 122.820 -0.062 0.000 1.968 290 A HA 0.046 4.375 4.320 0.016 0.000 0.217 290 A C 2.052 179.561 177.584 -0.125 0.000 1.169 290 A CA 1.248 53.263 52.037 -0.037 0.000 0.638 290 A CB -0.451 18.585 19.000 0.060 0.000 0.812 290 A HN 0.479 nan 8.150 nan 0.000 0.446 291 I N -1.335 119.109 120.570 -0.210 0.000 2.286 291 I HA -0.162 4.017 4.170 0.016 0.000 0.245 291 I C 2.681 178.507 176.117 -0.485 0.000 1.104 291 I CA 1.015 62.064 61.300 -0.419 0.000 1.397 291 I CB -0.238 37.538 38.000 -0.374 0.000 1.072 291 I HN 0.284 nan 8.210 nan 0.000 0.417 292 R N 0.837 121.157 120.500 -0.301 0.000 2.148 292 R HA -0.073 4.276 4.340 0.016 0.000 0.227 292 R C 2.010 178.198 176.300 -0.187 0.000 1.103 292 R CA 1.218 57.172 56.100 -0.243 0.000 0.983 292 R CB -0.045 30.148 30.300 -0.177 0.000 0.874 292 R HN 0.327 nan 8.270 nan 0.000 0.451 293 A N 0.143 122.870 122.820 -0.154 0.000 2.251 293 A HA -0.027 4.302 4.320 0.016 0.000 0.209 293 A C 1.414 178.942 177.584 -0.095 0.000 1.187 293 A CA 0.414 52.392 52.037 -0.099 0.000 0.823 293 A CB -0.120 18.842 19.000 -0.062 0.000 0.846 293 A HN 0.254 nan 8.150 nan 0.000 0.486 294 N N -0.665 117.938 118.700 -0.162 0.000 2.652 294 N HA 0.030 4.779 4.740 0.016 0.000 0.226 294 N C 0.967 176.444 175.510 -0.056 0.000 1.023 294 N CA 1.605 54.597 53.050 -0.096 0.000 1.126 294 N CB 0.003 38.447 38.487 -0.073 0.000 1.476 294 N HN 0.449 nan 8.380 nan 0.000 0.537 295 Y N -1.634 118.655 120.300 -0.020 0.000 2.588 295 Y HA 0.589 5.149 4.550 0.017 0.000 0.247 295 Y C 1.217 177.101 175.900 -0.027 0.000 1.157 295 Y CA 0.279 58.369 58.100 -0.017 0.000 1.215 295 Y CB 0.023 38.477 38.460 -0.010 0.000 1.245 295 Y HN 0.103 nan 8.280 nan 0.000 0.534 296 S N 0.945 116.447 115.700 -0.330 0.000 1.480 296 S HA -0.306 4.173 4.470 0.016 0.000 0.244 296 S C -0.142 174.343 174.600 -0.191 0.000 0.702 296 S CA 1.949 60.012 58.200 -0.228 0.000 1.288 296 S CB -1.782 61.343 63.200 -0.126 0.000 1.411 296 S HN 1.011 nan 8.310 nan 0.000 0.505 297 N N 1.073 119.785 118.700 0.020 0.000 2.710 297 N HA 0.704 5.454 4.740 0.016 0.000 0.257 297 N C -3.325 172.368 175.510 0.306 0.000 1.327 297 N CA -1.199 51.911 53.050 0.101 0.000 0.861 297 N CB 1.619 40.124 38.487 0.029 0.000 1.532 297 N HN 0.316 nan 8.380 nan 0.000 0.499 298 P HA 0.424 nan 4.420 nan 0.000 0.281 298 P C -2.701 174.606 177.300 0.011 0.000 1.264 298 P CA -1.570 61.596 63.100 0.110 0.000 0.824 298 P CB 0.208 31.930 31.700 0.038 0.000 1.092 299 P HA 0.059 nan 4.420 nan 0.000 0.265 299 P C 0.532 177.779 177.300 -0.088 0.000 1.222 299 P CA 0.191 63.255 63.100 -0.059 0.000 0.767 299 P CB 0.301 31.951 31.700 -0.082 0.000 0.801 300 A N 3.618 126.409 122.820 -0.049 0.000 1.930 300 A HA -0.225 4.105 4.320 0.016 0.000 0.217 300 A C 2.124 179.664 177.584 -0.073 0.000 1.175 300 A CA 1.567 53.561 52.037 -0.072 0.000 0.627 300 A CB -1.491 17.489 19.000 -0.032 0.000 0.815 300 A HN 0.592 nan 8.150 nan 0.000 0.443 301 H N -0.134 118.867 119.070 -0.114 0.000 2.252 301 H HA -0.133 4.420 4.556 -0.005 0.000 0.292 301 H C 2.240 177.486 175.328 -0.137 0.000 1.082 301 H CA 2.426 58.411 56.048 -0.105 0.000 1.229 301 H CB -0.670 29.046 29.762 -0.077 0.000 1.353 301 H HN 0.338 nan 8.280 nan 0.000 0.488 302 G N -0.523 108.160 108.800 -0.195 0.000 2.418 302 G HA2 -0.228 3.742 3.960 0.016 0.000 0.217 302 G HA3 -0.228 3.742 3.960 0.016 0.000 0.217 302 G C 1.888 176.557 174.900 -0.384 0.000 1.158 302 G CA 1.026 45.957 45.100 -0.282 0.000 0.771 302 G HN 0.640 nan 8.290 nan 0.000 0.545 303 A N 0.282 122.850 122.820 -0.420 0.000 1.969 303 A HA 0.083 4.413 4.320 0.016 0.000 0.218 303 A C 2.621 179.968 177.584 -0.396 0.000 1.169 303 A CA 2.100 53.772 52.037 -0.609 0.000 0.635 303 A CB -0.552 17.905 19.000 -0.905 0.000 0.810 303 A HN 0.321 nan 8.150 nan 0.000 0.445 304 S N -0.714 114.798 115.700 -0.312 0.000 2.368 304 S HA -0.099 4.380 4.470 0.016 0.000 0.224 304 S C 1.930 176.388 174.600 -0.237 0.000 1.029 304 S CA 1.334 59.404 58.200 -0.216 0.000 0.988 304 S CB -0.342 62.762 63.200 -0.159 0.000 0.838 304 S HN 0.339 nan 8.310 nan 0.000 0.462 305 V N 1.270 120.980 119.914 -0.340 0.000 2.261 305 V HA -0.149 3.980 4.120 0.016 0.000 0.246 305 V C 2.330 178.224 176.094 -0.334 0.000 1.047 305 V CA 1.684 63.799 62.300 -0.308 0.000 1.015 305 V CB -0.789 30.819 31.823 -0.358 0.000 0.642 305 V HN 0.336 nan 8.190 nan 0.000 0.446 306 V N 0.402 120.005 119.914 -0.519 0.000 2.252 306 V HA -0.328 3.801 4.120 0.016 0.000 0.249 306 V C 2.746 178.540 176.094 -0.499 0.000 1.056 306 V CA 2.342 64.144 62.300 -0.830 0.000 1.022 306 V CB -1.268 29.854 31.823 -1.168 0.000 0.641 306 V HN 0.579 nan 8.190 nan 0.000 0.445 307 A N 0.320 122.966 122.820 -0.289 0.000 1.940 307 A HA -0.268 4.062 4.320 0.016 0.000 0.219 307 A C 2.506 179.996 177.584 -0.158 0.000 1.176 307 A CA 2.804 54.739 52.037 -0.169 0.000 0.631 307 A CB -0.972 17.995 19.000 -0.055 0.000 0.814 307 A HN 0.678 nan 8.150 nan 0.000 0.446 308 T N -1.945 112.514 114.554 -0.158 0.000 2.896 308 T HA -0.001 4.359 4.350 0.016 0.000 0.263 308 T C 1.842 176.441 174.700 -0.168 0.000 1.050 308 T CA 1.214 63.220 62.100 -0.156 0.000 1.140 308 T CB -0.499 68.282 68.868 -0.144 0.000 0.877 308 T HN 0.335 nan 8.240 nan 0.000 0.457 309 I N 1.105 121.582 120.570 -0.156 0.000 2.090 309 I HA -0.083 4.097 4.170 0.016 0.000 0.236 309 I C 2.611 178.674 176.117 -0.089 0.000 1.064 309 I CA 1.425 62.663 61.300 -0.102 0.000 1.324 309 I CB -0.413 37.548 38.000 -0.064 0.000 1.044 309 I HN 0.209 nan 8.210 nan 0.000 0.399 310 L N 0.531 121.671 121.223 -0.139 0.000 2.261 310 L HA -0.192 4.157 4.340 0.016 0.000 0.216 310 L C 2.468 179.296 176.870 -0.070 0.000 1.114 310 L CA 1.585 56.365 54.840 -0.101 0.000 0.777 310 L CB -0.646 41.306 42.059 -0.179 0.000 0.910 310 L HN 0.423 nan 8.230 nan 0.000 0.440 311 S N -2.047 113.597 115.700 -0.093 0.000 2.548 311 S HA 0.011 4.491 4.470 0.016 0.000 0.215 311 S C 0.764 175.321 174.600 -0.073 0.000 0.976 311 S CA -0.422 57.733 58.200 -0.075 0.000 0.908 311 S CB -0.144 63.009 63.200 -0.079 0.000 0.781 311 S HN 0.363 nan 8.310 nan 0.000 0.519 312 N N 1.474 120.125 118.700 -0.082 0.000 2.417 312 N HA 0.205 4.955 4.740 0.016 0.000 0.274 312 N C -0.338 175.146 175.510 -0.042 0.000 0.987 312 N CA -0.216 52.783 53.050 -0.085 0.000 0.912 312 N CB 1.655 40.059 38.487 -0.140 0.000 1.177 312 N HN -0.039 nan 8.380 nan 0.000 0.490 313 D N 3.008 123.388 120.400 -0.032 0.000 2.104 313 D HA -0.160 4.490 4.640 0.016 0.000 0.194 313 D C 1.422 177.717 176.300 -0.008 0.000 0.994 313 D CA 1.460 55.452 54.000 -0.013 0.000 0.830 313 D CB 0.089 40.880 40.800 -0.016 0.000 0.959 313 D HN 0.721 nan 8.370 nan 0.000 0.452 314 A N 0.510 123.318 122.820 -0.020 0.000 1.898 314 A HA -0.116 4.213 4.320 0.016 0.000 0.216 314 A C 2.147 179.729 177.584 -0.003 0.000 1.181 314 A CA 0.820 52.849 52.037 -0.014 0.000 0.620 314 A CB -0.467 18.520 19.000 -0.022 0.000 0.819 314 A HN 0.128 nan 8.150 nan 0.000 0.442 315 L N -0.479 120.737 121.223 -0.011 0.000 2.109 315 L HA 0.032 4.381 4.340 0.016 0.000 0.207 315 L C 2.449 179.365 176.870 0.077 0.000 1.086 315 L CA 1.769 56.615 54.840 0.011 0.000 0.760 315 L CB -0.834 41.205 42.059 -0.033 0.000 0.910 315 L HN 0.479 nan 8.230 nan 0.000 0.437 316 R N -0.770 119.778 120.500 0.080 0.000 2.115 316 R HA -0.095 4.255 4.340 0.016 0.000 0.230 316 R C 2.140 178.536 176.300 0.159 0.000 1.111 316 R CA 1.077 57.289 56.100 0.187 0.000 0.976 316 R CB -0.025 30.361 30.300 0.143 0.000 0.870 316 R HN 0.331 nan 8.270 nan 0.000 0.445 317 A N 1.061 123.917 122.820 0.059 0.000 1.902 317 A HA -0.128 4.201 4.320 0.016 0.000 0.217 317 A C 2.076 179.644 177.584 -0.027 0.000 1.181 317 A CA 1.270 53.307 52.037 -0.000 0.000 0.623 317 A CB -0.406 18.588 19.000 -0.010 0.000 0.818 317 A HN 0.325 nan 8.150 nan 0.000 0.443 318 I N -2.423 118.151 120.570 0.006 0.000 2.252 318 I HA -0.236 3.944 4.170 0.016 0.000 0.245 318 I C 2.410 178.512 176.117 -0.025 0.000 1.102 318 I CA 1.442 62.737 61.300 -0.009 0.000 1.385 318 I CB -0.361 37.651 38.000 0.019 0.000 1.064 318 I HN 0.719 nan 8.210 nan 0.000 0.414 319 W N 2.474 123.688 121.300 -0.143 0.000 2.354 319 W HA -0.204 4.466 4.660 0.017 0.000 0.315 319 W C 2.379 178.740 176.519 -0.263 0.000 1.206 319 W CA 1.594 58.801 57.345 -0.230 0.000 1.290 319 W CB -0.432 28.858 29.460 -0.283 0.000 1.152 319 W HN 0.058 nan 8.180 nan 0.000 0.489 320 E N -0.403 119.395 120.200 -0.671 0.000 2.097 320 E HA -0.315 4.045 4.350 0.016 0.000 0.196 320 E C 2.107 178.359 176.600 -0.581 0.000 1.000 320 E CA 1.477 57.369 56.400 -0.847 0.000 0.804 320 E CB -0.455 28.970 29.700 -0.459 0.000 0.740 320 E HN 0.261 nan 8.360 nan 0.000 0.454 321 Q N 0.876 120.462 119.800 -0.357 0.000 2.084 321 Q HA -0.168 4.182 4.340 0.016 0.000 0.202 321 Q C 1.790 177.614 176.000 -0.293 0.000 0.978 321 Q CA 1.375 57.022 55.803 -0.260 0.000 0.844 321 Q CB -0.044 28.599 28.738 -0.158 0.000 0.898 321 Q HN 0.404 nan 8.270 nan 0.000 0.426 322 E N -0.197 119.808 120.200 -0.325 0.000 2.110 322 E HA -0.182 4.178 4.350 0.016 0.000 0.193 322 E C 1.961 178.302 176.600 -0.431 0.000 0.988 322 E CA 0.767 56.989 56.400 -0.297 0.000 0.804 322 E CB -0.098 29.480 29.700 -0.203 0.000 0.745 322 E HN 0.137 nan 8.360 nan 0.000 0.458 323 L N 1.195 122.007 121.223 -0.686 0.000 2.027 323 L HA -0.153 4.197 4.340 0.016 0.000 0.206 323 L C 2.659 179.173 176.870 -0.593 0.000 1.074 323 L CA 2.430 56.807 54.840 -0.771 0.000 0.745 323 L CB -1.037 40.362 42.059 -1.100 0.000 0.898 323 L HN 0.168 nan 8.230 nan 0.000 0.433 324 T N -3.268 110.997 114.554 -0.481 0.000 2.833 324 T HA -0.178 4.181 4.350 0.016 0.000 0.269 324 T C 1.677 176.231 174.700 -0.242 0.000 1.054 324 T CA 1.497 63.399 62.100 -0.330 0.000 1.135 324 T CB -0.532 68.183 68.868 -0.256 0.000 0.869 324 T HN 0.337 nan 8.240 nan 0.000 0.466 325 D N 0.802 121.064 120.400 -0.229 0.000 2.144 325 D HA 0.002 4.651 4.640 0.016 0.000 0.199 325 D C 2.122 178.353 176.300 -0.115 0.000 0.984 325 D CA 1.211 55.127 54.000 -0.139 0.000 0.834 325 D CB -0.312 40.418 40.800 -0.116 0.000 0.955 325 D HN 0.497 nan 8.370 nan 0.000 0.465 326 M N -0.386 119.073 119.600 -0.234 0.000 2.098 326 M HA -0.077 4.413 4.480 0.016 0.000 0.262 326 M C 2.329 178.576 176.300 -0.089 0.000 1.072 326 M CA 1.009 56.153 55.300 -0.261 0.000 1.133 326 M CB -0.162 32.050 32.600 -0.647 0.000 1.344 326 M HN -0.119 nan 8.290 nan 0.000 0.414 327 R N 0.649 121.011 120.500 -0.231 0.000 2.096 327 R HA -0.221 4.129 4.340 0.016 0.000 0.240 327 R C 2.071 178.368 176.300 -0.005 0.000 1.139 327 R CA 2.033 58.068 56.100 -0.108 0.000 0.952 327 R CB -0.175 30.000 30.300 -0.208 0.000 0.854 327 R HN 0.471 nan 8.270 nan 0.000 0.436 328 Q N -0.546 119.231 119.800 -0.038 0.000 2.119 328 Q HA -0.164 4.185 4.340 0.016 0.000 0.201 328 Q C 2.251 178.270 176.000 0.031 0.000 0.972 328 Q CA 1.423 57.221 55.803 -0.008 0.000 0.847 328 Q CB -0.125 28.594 28.738 -0.032 0.000 0.903 328 Q HN 0.322 nan 8.270 nan 0.000 0.433 329 R N 0.771 121.310 120.500 0.064 0.000 2.081 329 R HA -0.132 4.217 4.340 0.016 0.000 0.235 329 R C 2.076 178.431 176.300 0.092 0.000 1.131 329 R CA 1.133 57.288 56.100 0.092 0.000 0.960 329 R CB -0.155 30.244 30.300 0.164 0.000 0.856 329 R HN 0.229 nan 8.270 nan 0.000 0.436 330 I N 0.746 121.400 120.570 0.139 0.000 2.286 330 I HA -0.297 3.882 4.170 0.016 0.000 0.248 330 I C 2.384 178.529 176.117 0.046 0.000 1.115 330 I CA 1.443 62.801 61.300 0.098 0.000 1.392 330 I CB -0.189 37.905 38.000 0.157 0.000 1.065 330 I HN 0.306 nan 8.210 nan 0.000 0.418 331 Q N 0.020 119.850 119.800 0.051 0.000 2.119 331 Q HA -0.192 4.158 4.340 0.016 0.000 0.201 331 Q C 2.346 178.364 176.000 0.029 0.000 0.972 331 Q CA 1.194 57.019 55.803 0.036 0.000 0.847 331 Q CB -0.039 28.718 28.738 0.031 0.000 0.903 331 Q HN 0.290 nan 8.270 nan 0.000 0.433 332 R N 0.002 120.519 120.500 0.028 0.000 2.073 332 R HA -0.049 4.300 4.340 0.016 0.000 0.234 332 R C 2.079 178.394 176.300 0.025 0.000 1.134 332 R CA 1.342 57.457 56.100 0.024 0.000 0.952 332 R CB -0.313 30.000 30.300 0.021 0.000 0.850 332 R HN 0.235 nan 8.270 nan 0.000 0.433 333 M N 0.429 120.039 119.600 0.016 0.000 2.159 333 M HA -0.091 4.399 4.480 0.016 0.000 0.263 333 M C 1.918 178.236 176.300 0.030 0.000 1.063 333 M CA 1.599 56.902 55.300 0.006 0.000 1.110 333 M CB -0.781 31.792 32.600 -0.044 0.000 1.374 333 M HN 0.105 nan 8.290 nan 0.000 0.411 334 R N -0.241 120.271 120.500 0.020 0.000 2.073 334 R HA -0.163 4.187 4.340 0.016 0.000 0.234 334 R C 2.261 178.624 176.300 0.106 0.000 1.134 334 R CA 1.338 57.471 56.100 0.055 0.000 0.952 334 R CB -0.564 29.753 30.300 0.029 0.000 0.850 334 R HN 0.361 nan 8.270 nan 0.000 0.433 335 Q N 0.901 120.738 119.800 0.061 0.000 2.030 335 Q HA -0.094 4.256 4.340 0.016 0.000 0.204 335 Q C 2.142 178.170 176.000 0.047 0.000 0.986 335 Q CA 1.329 57.159 55.803 0.045 0.000 0.843 335 Q CB -0.220 28.536 28.738 0.029 0.000 0.904 335 Q HN 0.279 nan 8.270 nan 0.000 0.420 336 L N -0.411 120.845 121.223 0.055 0.000 2.131 336 L HA -0.167 4.183 4.340 0.016 0.000 0.210 336 L C 2.031 178.946 176.870 0.074 0.000 1.092 336 L CA 1.077 55.946 54.840 0.048 0.000 0.759 336 L CB -0.245 41.840 42.059 0.044 0.000 0.903 336 L HN 0.341 nan 8.230 nan 0.000 0.435 337 F N -0.255 119.651 119.950 -0.073 0.000 2.060 337 F HA -0.241 4.296 4.527 0.017 0.000 0.295 337 F C 2.301 178.027 175.800 -0.124 0.000 1.120 337 F CA 1.755 59.688 58.000 -0.111 0.000 1.205 337 F CB -0.144 38.778 39.000 -0.130 0.000 0.986 337 F HN -0.228 nan 8.300 nan 0.000 0.470 338 V N 2.335 122.183 119.914 -0.111 0.000 2.282 338 V HA -0.411 3.718 4.120 0.016 0.000 0.249 338 V C 1.958 177.945 176.094 -0.178 0.000 1.057 338 V CA 2.421 64.596 62.300 -0.209 0.000 1.032 338 V CB -1.201 30.588 31.823 -0.057 0.000 0.645 338 V HN 0.620 nan 8.190 nan 0.000 0.447 339 N N -0.927 117.713 118.700 -0.100 0.000 2.422 339 N HA -0.082 4.667 4.740 0.016 0.000 0.181 339 N C 1.438 176.892 175.510 -0.092 0.000 1.080 339 N CA 1.209 54.212 53.050 -0.078 0.000 0.893 339 N CB -0.104 38.361 38.487 -0.037 0.000 0.973 339 N HN 0.429 nan 8.380 nan 0.000 0.456 340 T N 1.302 115.785 114.554 -0.120 0.000 3.023 340 T HA 0.169 4.529 4.350 0.016 0.000 0.266 340 T C 1.964 176.565 174.700 -0.165 0.000 1.093 340 T CA 0.187 62.223 62.100 -0.107 0.000 1.129 340 T CB 0.119 68.945 68.868 -0.071 0.000 0.899 340 T HN 0.138 nan 8.240 nan 0.000 0.491 341 L N 0.549 121.604 121.223 -0.280 0.000 2.179 341 L HA 0.068 4.417 4.340 0.016 0.000 0.208 341 L C 2.644 179.428 176.870 -0.143 0.000 1.096 341 L CA 0.943 55.599 54.840 -0.306 0.000 0.779 341 L CB -0.267 41.452 42.059 -0.567 0.000 0.922 341 L HN 0.185 nan 8.230 nan 0.000 0.443 342 Q N -0.515 119.219 119.800 -0.110 0.000 2.482 342 Q HA -0.150 4.199 4.340 0.016 0.000 0.209 342 Q C 1.463 177.437 176.000 -0.043 0.000 0.961 342 Q CA 0.586 56.359 55.803 -0.050 0.000 0.945 342 Q CB 0.463 29.178 28.738 -0.038 0.000 1.012 342 Q HN 0.533 nan 8.270 nan 0.000 0.515 343 E N 0.035 120.201 120.200 -0.057 0.000 2.206 343 E HA -0.031 4.328 4.350 0.016 0.000 0.195 343 E C 1.265 177.843 176.600 -0.037 0.000 0.935 343 E CA 0.094 56.470 56.400 -0.040 0.000 0.875 343 E CB 0.537 30.213 29.700 -0.040 0.000 0.841 343 E HN -0.037 nan 8.360 nan 0.000 0.477 344 K N 0.659 121.027 120.400 -0.054 0.000 2.432 344 K HA 0.080 4.409 4.320 0.016 0.000 0.196 344 K C 0.473 177.053 176.600 -0.035 0.000 1.038 344 K CA 0.747 57.006 56.287 -0.046 0.000 0.986 344 K CB 0.039 32.499 32.500 -0.067 0.000 0.782 344 K HN 0.260 nan 8.250 nan 0.000 0.485 345 G N 1.414 110.194 108.800 -0.032 0.000 3.276 345 G HA2 0.002 3.972 3.960 0.016 0.000 0.540 345 G HA3 0.002 3.972 3.960 0.016 0.000 0.540 345 G C -0.452 174.449 174.900 0.002 0.000 0.717 345 G CA 0.074 45.166 45.100 -0.012 0.000 1.000 345 G HN 0.512 nan 8.290 nan 0.000 0.509 346 A N 2.597 125.429 122.820 0.021 0.000 2.590 346 A HA 0.673 5.002 4.320 0.016 0.000 0.296 346 A C -0.147 177.465 177.584 0.045 0.000 1.050 346 A CA -0.115 51.946 52.037 0.039 0.000 0.697 346 A CB 1.128 20.164 19.000 0.059 0.000 1.277 346 A HN 1.692 nan 8.150 nan 0.000 0.411 347 N N 1.648 120.367 118.700 0.031 0.000 2.418 347 N HA 0.151 4.900 4.740 0.016 0.000 0.277 347 N C 0.234 175.747 175.510 0.004 0.000 1.317 347 N CA 0.793 53.851 53.050 0.014 0.000 0.922 347 N CB -0.292 38.200 38.487 0.009 0.000 1.194 347 N HN 0.835 nan 8.380 nan 0.000 0.485 348 R N 1.263 121.752 120.500 -0.018 0.000 2.844 348 R HA 0.573 4.923 4.340 0.016 0.000 0.264 348 R C -1.759 174.463 176.300 -0.130 0.000 1.077 348 R CA -0.811 55.217 56.100 -0.120 0.000 0.953 348 R CB 0.884 31.217 30.300 0.054 0.000 1.272 348 R HN 0.174 nan 8.270 nan 0.000 0.447 349 D N -0.481 119.749 120.400 -0.283 0.000 2.484 349 D HA 0.232 4.882 4.640 0.016 0.000 0.223 349 D C -1.692 174.460 176.300 -0.247 0.000 1.350 349 D CA -0.264 53.658 54.000 -0.130 0.000 0.940 349 D CB 0.208 40.997 40.800 -0.019 0.000 1.525 349 D HN 0.465 nan 8.370 nan 0.000 0.504 350 F N 1.031 120.892 119.950 -0.148 0.000 2.750 350 F HA 0.146 4.682 4.527 0.016 0.000 0.297 350 F C 2.178 177.636 175.800 -0.570 0.000 1.138 350 F CA -0.046 57.647 58.000 -0.511 0.000 1.346 350 F CB 0.379 39.133 39.000 -0.410 0.000 0.965 350 F HN 0.237 nan 8.300 nan 0.000 0.514 351 S N -0.249 115.355 115.700 -0.160 0.000 2.428 351 S HA -0.218 4.262 4.470 0.016 0.000 0.230 351 S C 1.989 176.559 174.600 -0.051 0.000 1.014 351 S CA 0.750 58.911 58.200 -0.064 0.000 0.957 351 S CB -1.167 62.049 63.200 0.027 0.000 0.784 351 S HN 0.492 nan 8.310 nan 0.000 0.499 352 F N 1.577 121.570 119.950 0.073 0.000 2.333 352 F HA 0.111 4.648 4.527 0.016 0.000 0.300 352 F C 1.814 177.694 175.800 0.134 0.000 1.083 352 F CA -0.029 58.032 58.000 0.102 0.000 1.395 352 F CB -0.825 38.239 39.000 0.107 0.000 1.056 352 F HN 0.069 nan 8.300 nan 0.000 0.529 353 I N 1.466 121.737 120.570 -0.499 0.000 2.163 353 I HA -0.264 3.916 4.170 0.016 0.000 0.243 353 I C 2.414 178.534 176.117 0.004 0.000 1.085 353 I CA 1.268 62.457 61.300 -0.185 0.000 1.347 353 I CB -1.009 36.921 38.000 -0.118 0.000 1.044 353 I HN 0.219 nan 8.210 nan 0.000 0.408 354 I N 0.702 121.273 120.570 0.001 0.000 2.756 354 I HA -0.184 3.995 4.170 0.016 0.000 0.262 354 I C 1.992 178.150 176.117 0.069 0.000 1.225 354 I CA 1.080 62.404 61.300 0.040 0.000 1.472 354 I CB -1.067 36.951 38.000 0.030 0.000 1.094 354 I HN 0.232 nan 8.210 nan 0.000 0.454 355 K N 0.646 121.106 120.400 0.101 0.000 2.404 355 K HA 0.141 4.471 4.320 0.016 0.000 0.194 355 K C 0.562 177.247 176.600 0.142 0.000 1.023 355 K CA 0.085 56.445 56.287 0.121 0.000 1.094 355 K CB 0.258 32.847 32.500 0.148 0.000 0.841 355 K HN 0.436 nan 8.250 nan 0.000 0.523 356 Q N 0.903 120.792 119.800 0.148 0.000 2.214 356 Q HA 0.239 4.588 4.340 0.016 0.000 0.251 356 Q C -0.444 175.620 176.000 0.108 0.000 0.936 356 Q CA -0.499 55.396 55.803 0.154 0.000 0.894 356 Q CB 1.252 30.107 28.738 0.196 0.000 1.252 356 Q HN 0.015 nan 8.270 nan 0.000 0.448 357 N N 0.438 119.203 118.700 0.109 0.000 2.370 357 N HA 0.639 5.388 4.740 0.016 0.000 0.303 357 N C -0.100 175.420 175.510 0.015 0.000 1.103 357 N CA 0.260 53.361 53.050 0.085 0.000 0.848 357 N CB 1.830 40.395 38.487 0.130 0.000 1.235 357 N HN 0.832 nan 8.380 nan 0.000 0.496 358 G N 0.303 109.093 108.800 -0.016 0.000 2.582 358 G HA2 -0.229 3.740 3.960 0.016 0.000 0.222 358 G HA3 -0.229 3.740 3.960 0.016 0.000 0.222 358 G C 0.562 175.299 174.900 -0.272 0.000 1.311 358 G CA -0.208 44.780 45.100 -0.187 0.000 0.915 358 G HN 0.471 nan 8.290 nan 0.000 0.528 359 M N -0.409 118.848 119.600 -0.571 0.000 2.349 359 M HA 0.271 4.760 4.480 0.016 0.000 0.266 359 M C 0.385 176.222 176.300 -0.772 0.000 1.076 359 M CA 1.195 56.067 55.300 -0.713 0.000 1.126 359 M CB 0.025 31.991 32.600 -1.058 0.000 1.392 359 M HN 0.280 nan 8.290 nan 0.000 0.440 360 F N -0.312 119.515 119.950 -0.205 0.000 2.523 360 F HA 0.579 5.116 4.527 0.015 0.000 0.329 360 F C 0.321 176.037 175.800 -0.140 0.000 1.061 360 F CA -1.076 56.826 58.000 -0.164 0.000 0.967 360 F CB 1.539 40.429 39.000 -0.183 0.000 1.218 360 F HN -0.112 nan 8.300 nan 0.000 0.480 361 S N -0.160 115.593 115.700 0.089 0.000 2.586 361 S HA 0.500 4.979 4.470 0.016 0.000 0.277 361 S C -1.438 173.226 174.600 0.107 0.000 1.131 361 S CA -1.094 57.136 58.200 0.050 0.000 0.848 361 S CB 0.492 63.789 63.200 0.162 0.000 1.091 361 S HN 0.443 nan 8.310 nan 0.000 0.453 362 F N 2.862 122.923 119.950 0.185 0.000 2.444 362 F HA 0.244 4.781 4.527 0.016 0.000 0.360 362 F C 2.135 178.153 175.800 0.362 0.000 1.106 362 F CA -0.132 57.980 58.000 0.188 0.000 1.170 362 F CB 1.275 40.319 39.000 0.074 0.000 1.113 362 F HN 0.927 nan 8.300 nan 0.000 0.521 363 S N 2.292 118.318 115.700 0.544 0.000 2.419 363 S HA -0.035 4.445 4.470 0.016 0.000 0.233 363 S C 1.679 176.661 174.600 0.637 0.000 1.016 363 S CA 0.721 59.255 58.200 0.555 0.000 0.974 363 S CB -0.272 63.156 63.200 0.379 0.000 0.786 363 S HN 1.184 nan 8.310 nan 0.000 0.492 364 G N 0.128 109.202 108.800 0.457 0.000 2.131 364 G HA2 -0.155 3.814 3.960 0.016 0.000 0.223 364 G HA3 -0.155 3.814 3.960 0.016 0.000 0.223 364 G C -0.309 174.744 174.900 0.256 0.000 0.990 364 G CA 0.033 45.339 45.100 0.343 0.000 0.671 364 G HN 0.446 nan 8.290 nan 0.000 0.521 365 L N 1.945 123.310 121.223 0.236 0.000 2.350 365 L HA 0.659 5.008 4.340 0.016 0.000 0.275 365 L C 1.506 178.432 176.870 0.094 0.000 1.099 365 L CA 0.053 54.996 54.840 0.172 0.000 0.808 365 L CB 1.142 43.303 42.059 0.171 0.000 1.149 365 L HN 0.443 nan 8.230 nan 0.000 0.442 366 T N -0.360 114.237 114.554 0.072 0.000 2.828 366 T HA 0.195 4.554 4.350 0.016 0.000 0.290 366 T C 1.200 175.919 174.700 0.033 0.000 1.019 366 T CA -0.467 61.655 62.100 0.037 0.000 1.031 366 T CB 0.602 69.490 68.868 0.033 0.000 1.001 366 T HN 0.714 nan 8.240 nan 0.000 0.531 367 K N 0.840 121.250 120.400 0.016 0.000 2.152 367 K HA -0.219 4.111 4.320 0.016 0.000 0.206 367 K C 1.404 178.018 176.600 0.025 0.000 1.048 367 K CA 1.829 58.127 56.287 0.018 0.000 0.933 367 K CB -0.328 32.178 32.500 0.009 0.000 0.721 367 K HN 0.657 nan 8.250 nan 0.000 0.447 368 E N 1.348 121.564 120.200 0.026 0.000 2.107 368 E HA -0.103 4.257 4.350 0.016 0.000 0.191 368 E C 2.253 178.876 176.600 0.040 0.000 0.982 368 E CA 1.287 57.705 56.400 0.030 0.000 0.809 368 E CB -0.087 29.630 29.700 0.029 0.000 0.756 368 E HN 0.442 nan 8.360 nan 0.000 0.459 369 Q N 0.044 119.872 119.800 0.047 0.000 2.050 369 Q HA -0.137 4.212 4.340 0.016 0.000 0.202 369 Q C 2.445 178.477 176.000 0.053 0.000 0.980 369 Q CA 1.803 57.641 55.803 0.057 0.000 0.840 369 Q CB -0.260 28.519 28.738 0.068 0.000 0.898 369 Q HN 0.401 nan 8.270 nan 0.000 0.424 370 V N -1.152 118.791 119.914 0.048 0.000 2.427 370 V HA -0.213 3.917 4.120 0.016 0.000 0.248 370 V C 1.992 178.094 176.094 0.014 0.000 1.051 370 V CA 1.351 63.673 62.300 0.037 0.000 1.048 370 V CB -0.628 31.222 31.823 0.045 0.000 0.666 370 V HN 0.330 nan 8.190 nan 0.000 0.456 371 L N 1.011 122.245 121.223 0.018 0.000 1.970 371 L HA -0.191 4.158 4.340 0.016 0.000 0.212 371 L C 3.243 180.120 176.870 0.011 0.000 1.071 371 L CA 2.686 57.529 54.840 0.005 0.000 0.751 371 L CB -0.389 41.679 42.059 0.015 0.000 0.889 371 L HN 0.485 nan 8.230 nan 0.000 0.432 372 R N -0.751 119.777 120.500 0.047 0.000 2.237 372 R HA -0.170 4.179 4.340 0.016 0.000 0.219 372 R C 2.040 178.439 176.300 0.163 0.000 1.080 372 R CA 0.943 57.094 56.100 0.086 0.000 0.995 372 R CB -0.566 29.800 30.300 0.110 0.000 0.875 372 R HN 0.236 nan 8.270 nan 0.000 0.462 373 L N 1.658 122.954 121.223 0.122 0.000 2.056 373 L HA -0.068 4.282 4.340 0.016 0.000 0.207 373 L C 2.784 179.707 176.870 0.087 0.000 1.078 373 L CA 1.709 56.638 54.840 0.148 0.000 0.749 373 L CB -0.639 41.443 42.059 0.038 0.000 0.901 373 L HN 0.221 nan 8.230 nan 0.000 0.433 374 R N -0.587 119.857 120.500 -0.094 0.000 2.070 374 R HA -0.179 4.171 4.340 0.016 0.000 0.227 374 R C 2.243 178.421 176.300 -0.204 0.000 1.147 374 R CA 1.736 57.611 56.100 -0.374 0.000 0.924 374 R CB -0.579 29.422 30.300 -0.499 0.000 0.827 374 R HN 0.376 nan 8.270 nan 0.000 0.431 375 E N 0.283 120.419 120.200 -0.107 0.000 2.070 375 E HA -0.263 4.097 4.350 0.016 0.000 0.197 375 E C 1.704 178.270 176.600 -0.058 0.000 1.004 375 E CA 1.842 58.211 56.400 -0.053 0.000 0.805 375 E CB 0.014 29.698 29.700 -0.027 0.000 0.744 375 E HN 0.477 nan 8.360 nan 0.000 0.451 376 E N -1.962 118.209 120.200 -0.049 0.000 2.318 376 E HA -0.045 4.315 4.350 0.016 0.000 0.193 376 E C 1.052 177.317 176.600 -0.558 0.000 0.998 376 E CA 0.326 56.576 56.400 -0.249 0.000 0.859 376 E CB 0.237 29.803 29.700 -0.223 0.000 0.812 376 E HN 0.181 nan 8.360 nan 0.000 0.492 377 F N -1.743 118.202 119.950 -0.008 0.000 2.819 377 F HA 0.360 4.897 4.527 0.016 0.000 0.325 377 F C 1.339 177.167 175.800 0.046 0.000 1.041 377 F CA 0.355 58.365 58.000 0.017 0.000 1.184 377 F CB 1.606 40.617 39.000 0.019 0.000 1.019 377 F HN 0.075 nan 8.300 nan 0.000 0.590 378 G N 1.153 110.061 108.800 0.180 0.000 2.131 378 G HA2 -0.197 3.772 3.960 0.016 0.000 0.223 378 G HA3 -0.197 3.772 3.960 0.016 0.000 0.223 378 G C -0.356 174.757 174.900 0.355 0.000 0.990 378 G CA -0.035 45.220 45.100 0.259 0.000 0.671 378 G HN 0.123 nan 8.290 nan 0.000 0.521 379 V N 1.025 121.051 119.914 0.186 0.000 2.383 379 V HA 0.554 4.684 4.120 0.016 0.000 0.275 379 V C -0.014 176.102 176.094 0.037 0.000 1.036 379 V CA -0.713 61.701 62.300 0.191 0.000 0.889 379 V CB 0.797 32.686 31.823 0.110 0.000 0.985 379 V HN 0.254 nan 8.190 nan 0.000 0.459 380 Y N 3.187 123.561 120.300 0.123 0.000 2.328 380 Y HA 0.731 5.292 4.550 0.017 0.000 0.337 380 Y C 0.442 176.361 175.900 0.031 0.000 1.008 380 Y CA -0.279 57.876 58.100 0.092 0.000 1.129 380 Y CB 1.855 40.376 38.460 0.102 0.000 1.185 380 Y HN 0.754 nan 8.280 nan 0.000 0.476 381 A N 1.830 124.719 122.820 0.116 0.000 2.594 381 A HA 0.753 5.083 4.320 0.016 0.000 0.291 381 A C -1.365 176.280 177.584 0.101 0.000 1.105 381 A CA -0.838 51.258 52.037 0.098 0.000 0.694 381 A CB 0.749 19.797 19.000 0.081 0.000 1.291 381 A HN 0.430 nan 8.150 nan 0.000 0.410 382 V N 1.422 121.400 119.914 0.107 0.000 2.715 382 V HA 0.349 4.479 4.120 0.016 0.000 0.299 382 V C 1.853 178.003 176.094 0.092 0.000 1.054 382 V CA 0.523 62.883 62.300 0.100 0.000 1.077 382 V CB 0.717 32.605 31.823 0.108 0.000 0.972 382 V HN 1.417 nan 8.190 nan 0.000 0.484 383 A N 3.579 126.439 122.820 0.068 0.000 1.997 383 A HA -0.180 4.149 4.320 0.016 0.000 0.221 383 A C 2.211 179.814 177.584 0.031 0.000 1.172 383 A CA 2.253 54.317 52.037 0.045 0.000 0.645 383 A CB -0.715 18.304 19.000 0.032 0.000 0.813 383 A HN 1.132 nan 8.150 nan 0.000 0.454 384 S N -1.967 113.760 115.700 0.045 0.000 2.555 384 S HA 0.315 4.794 4.470 0.016 0.000 0.230 384 S C 1.535 176.107 174.600 -0.047 0.000 0.978 384 S CA 1.089 59.271 58.200 -0.030 0.000 0.934 384 S CB -0.484 62.767 63.200 0.086 0.000 0.766 384 S HN 1.959 nan 8.310 nan 0.000 0.533 385 G N 1.383 110.244 108.800 0.101 0.000 2.176 385 G HA2 -0.316 3.654 3.960 0.016 0.000 0.253 385 G HA3 -0.316 3.654 3.960 0.016 0.000 0.253 385 G C 0.149 175.255 174.900 0.343 0.000 0.979 385 G CA 0.069 45.274 45.100 0.174 0.000 0.641 385 G HN 0.686 nan 8.290 nan 0.000 0.530 386 R N 0.097 120.861 120.500 0.441 0.000 2.570 386 R HA 0.436 4.785 4.340 0.016 0.000 0.277 386 R C -0.514 175.923 176.300 0.228 0.000 1.039 386 R CA 0.301 56.637 56.100 0.393 0.000 1.065 386 R CB 0.518 30.969 30.300 0.252 0.000 0.964 386 R HN 0.155 nan 8.270 nan 0.000 0.428 387 V N 4.442 124.470 119.914 0.190 0.000 2.789 387 V HA 0.181 4.311 4.120 0.016 0.000 0.311 387 V C -0.739 175.413 176.094 0.096 0.000 1.073 387 V CA -0.966 61.392 62.300 0.096 0.000 0.921 387 V CB 2.094 33.920 31.823 0.004 0.000 1.009 387 V HN 0.787 nan 8.190 nan 0.000 0.426 388 N N 3.975 122.698 118.700 0.039 0.000 2.439 388 N HA 0.210 4.960 4.740 0.016 0.000 0.249 388 N C 0.661 176.039 175.510 -0.220 0.000 1.003 388 N CA -0.031 52.965 53.050 -0.090 0.000 0.942 388 N CB 1.853 40.316 38.487 -0.039 0.000 1.115 388 N HN 0.381 nan 8.380 nan 0.000 0.505 389 V N 3.467 123.211 119.914 -0.284 0.000 2.490 389 V HA -0.198 3.931 4.120 0.016 0.000 0.250 389 V C 2.121 178.071 176.094 -0.241 0.000 1.061 389 V CA 2.178 64.309 62.300 -0.281 0.000 1.064 389 V CB -0.733 30.947 31.823 -0.239 0.000 0.670 389 V HN 0.795 nan 8.190 nan 0.000 0.461 390 A N 0.135 122.800 122.820 -0.258 0.000 2.216 390 A HA 0.064 4.393 4.320 0.016 0.000 0.214 390 A C 2.168 179.577 177.584 -0.292 0.000 1.160 390 A CA 1.236 53.099 52.037 -0.291 0.000 0.725 390 A CB -0.619 18.170 19.000 -0.351 0.000 0.784 390 A HN 0.545 nan 8.150 nan 0.000 0.472 391 G N -1.087 107.574 108.800 -0.232 0.000 2.880 391 G HA2 0.275 4.245 3.960 0.016 0.000 0.209 391 G HA3 0.275 4.245 3.960 0.016 0.000 0.209 391 G C 0.574 175.382 174.900 -0.153 0.000 1.157 391 G CA -0.183 44.803 45.100 -0.190 0.000 0.779 391 G HN 0.474 nan 8.290 nan 0.000 0.539 392 M N 1.639 121.142 119.600 -0.161 0.000 2.277 392 M HA 0.435 4.925 4.480 0.016 0.000 0.350 392 M C 0.171 176.417 176.300 -0.089 0.000 1.180 392 M CA -0.268 54.962 55.300 -0.117 0.000 1.103 392 M CB 1.937 34.452 32.600 -0.143 0.000 1.577 392 M HN 0.075 nan 8.290 nan 0.000 0.459 393 T N -1.177 113.346 114.554 -0.050 0.000 2.901 393 T HA 0.516 4.876 4.350 0.016 0.000 0.293 393 T C -2.546 172.148 174.700 -0.010 0.000 1.084 393 T CA -1.886 60.193 62.100 -0.035 0.000 1.008 393 T CB 1.790 70.640 68.868 -0.030 0.000 1.170 393 T HN 0.277 nan 8.240 nan 0.000 0.509 394 P HA -0.004 nan 4.420 nan 0.000 0.219 394 P C 0.721 178.027 177.300 0.010 0.000 1.146 394 P CA 0.882 63.986 63.100 0.006 0.000 0.808 394 P CB 0.074 31.778 31.700 0.006 0.000 0.779 395 D N -1.162 119.242 120.400 0.008 0.000 2.194 395 D HA -0.075 4.574 4.640 0.016 0.000 0.204 395 D C 1.351 177.662 176.300 0.019 0.000 0.964 395 D CA 1.018 55.026 54.000 0.013 0.000 0.846 395 D CB -0.576 40.232 40.800 0.013 0.000 0.962 395 D HN 0.300 nan 8.370 nan 0.000 0.490 396 N N -0.068 118.643 118.700 0.018 0.000 2.280 396 N HA -0.016 4.734 4.740 0.016 0.000 0.192 396 N C 1.389 176.918 175.510 0.032 0.000 1.109 396 N CA 0.066 53.134 53.050 0.029 0.000 0.855 396 N CB -0.114 38.391 38.487 0.030 0.000 0.974 396 N HN -0.030 nan 8.380 nan 0.000 0.482 397 M N 0.931 120.548 119.600 0.029 0.000 2.117 397 M HA 0.167 4.656 4.480 0.016 0.000 0.262 397 M C 1.895 178.218 176.300 0.038 0.000 1.065 397 M CA 1.338 56.666 55.300 0.047 0.000 1.114 397 M CB -0.618 32.010 32.600 0.047 0.000 1.361 397 M HN 0.260 nan 8.290 nan 0.000 0.408 398 A N 1.046 123.880 122.820 0.023 0.000 1.851 398 A HA -0.092 4.237 4.320 0.016 0.000 0.216 398 A C -0.232 177.360 177.584 0.014 0.000 1.195 398 A CA 1.868 53.913 52.037 0.012 0.000 0.622 398 A CB -2.399 16.608 19.000 0.013 0.000 0.831 398 A HN 0.503 nan 8.150 nan 0.000 0.444 399 P HA -0.145 nan 4.420 nan 0.000 0.218 399 P C 1.848 179.163 177.300 0.025 0.000 1.149 399 P CA 0.837 63.963 63.100 0.044 0.000 0.817 399 P CB -0.184 31.558 31.700 0.070 0.000 0.785 400 L N -0.036 121.206 121.223 0.032 0.000 1.989 400 L HA -0.194 4.156 4.340 0.016 0.000 0.211 400 L C 2.386 179.249 176.870 -0.011 0.000 1.071 400 L CA 2.193 57.052 54.840 0.031 0.000 0.749 400 L CB -0.865 41.234 42.059 0.066 0.000 0.890 400 L HN 0.056 nan 8.230 nan 0.000 0.431 401 C N -0.253 119.038 119.300 -0.015 0.000 2.435 401 C HA -0.125 4.344 4.460 0.016 0.000 0.279 401 C C 2.482 177.396 174.990 -0.127 0.000 1.321 401 C CA 0.450 59.409 59.018 -0.098 0.000 1.752 401 C CB -0.845 26.818 27.740 -0.128 0.000 1.959 401 C HN 0.548 nan 8.230 nan 0.000 0.500 402 E N 1.035 121.178 120.200 -0.095 0.000 2.047 402 E HA -0.147 4.212 4.350 0.016 0.000 0.191 402 E C 2.418 178.877 176.600 -0.234 0.000 0.987 402 E CA 1.313 57.652 56.400 -0.101 0.000 0.799 402 E CB -0.233 29.451 29.700 -0.027 0.000 0.752 402 E HN 0.638 nan 8.360 nan 0.000 0.449 403 A N 1.284 123.899 122.820 -0.341 0.000 1.883 403 A HA -0.214 4.116 4.320 0.016 0.000 0.217 403 A C 2.179 179.400 177.584 -0.605 0.000 1.186 403 A CA 1.287 52.802 52.037 -0.871 0.000 0.624 403 A CB -0.751 17.862 19.000 -0.644 0.000 0.822 403 A HN 0.188 nan 8.150 nan 0.000 0.444 404 I N -0.409 119.980 120.570 -0.301 0.000 2.151 404 I HA -0.258 3.922 4.170 0.016 0.000 0.243 404 I C 2.364 178.387 176.117 -0.156 0.000 1.080 404 I CA 1.447 62.634 61.300 -0.189 0.000 1.339 404 I CB -0.414 37.496 38.000 -0.150 0.000 1.039 404 I HN 0.174 nan 8.210 nan 0.000 0.409 405 V N 1.016 120.835 119.914 -0.158 0.000 2.358 405 V HA -0.166 3.964 4.120 0.016 0.000 0.246 405 V C 1.676 177.724 176.094 -0.077 0.000 1.047 405 V CA 1.229 63.477 62.300 -0.088 0.000 1.035 405 V CB -0.955 30.823 31.823 -0.076 0.000 0.658 405 V HN 0.447 nan 8.190 nan 0.000 0.452 409 L N 0.000 121.244 121.223 0.035 0.000 2.949 409 L HA 0.000 4.350 4.340 0.016 0.000 0.249 409 L CA 0.000 54.880 54.840 0.066 0.000 0.813 409 L CB 0.000 42.114 42.059 0.092 0.000 0.961 409 L HN 0.000 nan 8.230 nan 0.000 0.502