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 3d1r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRRELAIEFS RVTESAALAG YKWLGRGDKN TADGAAVNAM RIMLNQVNID DATA SEQUENCE GTIVIGEGEI AEAPMLYIGE KVGTGRGDAV DIAVDPIEGT RMTAMGQANA DATA SEQUENCE LAVLAVGDKG CFLNAPDMYM EKLIVGPGAK GTIDLNLPLA DNLRNVAAAL DATA SEQUENCE GKPLSELTVT ILAKPRHDAV IAEMQQLGVR VFAIPDGDVA ASILTCMPDS DATA SEQUENCE EVDVLYGIGG APEGVVSAAV IRALDGDMNG RLLARHDVKG DNXENRRIGE DATA SEQUENCE QELARCKAMG IEAGKVLRLG DMARSDNVIF SATGITKGDL LEGISRKGNI DATA SEQUENCE ATTETLLIRG KSXTIRRIQS IHY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 R N 0.872 121.394 120.500 0.037 0.000 2.280 2 R HA -0.038 4.300 4.340 -0.003 0.000 0.207 2 R C 2.152 178.492 176.300 0.067 0.000 1.043 2 R CA 1.557 57.696 56.100 0.066 0.000 1.006 2 R CB 0.108 30.475 30.300 0.112 0.000 0.885 2 R HN 0.888 nan 8.270 nan 0.000 0.467 3 R N 0.983 121.511 120.500 0.047 0.000 2.120 3 R HA -0.103 4.235 4.340 -0.003 0.000 0.234 3 R C 1.242 177.551 176.300 0.015 0.000 1.123 3 R CA 1.427 57.554 56.100 0.045 0.000 0.975 3 R CB -0.346 29.977 30.300 0.037 0.000 0.866 3 R HN 0.221 nan 8.270 nan 0.000 0.446 4 E N 1.018 121.212 120.200 -0.009 0.000 2.333 4 E HA -0.103 4.246 4.350 -0.003 0.000 0.198 4 E C 1.589 178.133 176.600 -0.094 0.000 1.007 4 E CA 0.910 57.287 56.400 -0.039 0.000 0.845 4 E CB -0.043 29.634 29.700 -0.038 0.000 0.766 4 E HN 0.460 nan 8.360 nan 0.000 0.507 5 L N -0.033 121.111 121.223 -0.132 0.000 2.558 5 L HA 0.125 4.463 4.340 -0.003 0.000 0.225 5 L C 2.353 178.978 176.870 -0.408 0.000 1.128 5 L CA -0.036 54.580 54.840 -0.372 0.000 0.868 5 L CB -0.212 41.537 42.059 -0.518 0.000 1.006 5 L HN 0.101 nan 8.230 nan 0.000 0.454 6 A N 0.966 123.741 122.820 -0.075 0.000 1.892 6 A HA -0.271 4.048 4.320 -0.003 0.000 0.218 6 A C 2.187 179.785 177.584 0.023 0.000 1.188 6 A CA 1.917 54.001 52.037 0.079 0.000 0.631 6 A CB -0.500 18.557 19.000 0.095 0.000 0.822 6 A HN 0.305 nan 8.150 nan 0.000 0.447 7 I N -0.107 120.439 120.570 -0.040 0.000 2.286 7 I HA -0.174 3.994 4.170 -0.003 0.000 0.248 7 I C 2.149 178.225 176.117 -0.069 0.000 1.115 7 I CA 1.594 62.874 61.300 -0.033 0.000 1.392 7 I CB -0.341 37.637 38.000 -0.035 0.000 1.065 7 I HN 0.302 nan 8.210 nan 0.000 0.418 8 E N 0.069 120.153 120.200 -0.192 0.000 2.077 8 E HA -0.213 4.135 4.350 -0.003 0.000 0.193 8 E C 2.238 178.750 176.600 -0.146 0.000 0.989 8 E CA 1.405 57.664 56.400 -0.235 0.000 0.800 8 E CB -0.517 28.936 29.700 -0.411 0.000 0.746 8 E HN 0.449 nan 8.360 nan 0.000 0.452 9 F N 1.483 121.433 119.950 -0.001 0.000 2.186 9 F HA -0.142 4.383 4.527 -0.003 0.000 0.299 9 F C 2.745 178.531 175.800 -0.023 0.000 1.090 9 F CA 1.183 59.175 58.000 -0.013 0.000 1.307 9 F CB -1.184 37.810 39.000 -0.011 0.000 1.019 9 F HN 0.003 nan 8.300 nan 0.000 0.489 10 S N 0.387 116.176 115.700 0.148 0.000 2.399 10 S HA -0.182 4.286 4.470 -0.003 0.000 0.231 10 S C 2.062 176.701 174.600 0.066 0.000 1.022 10 S CA 0.829 59.078 58.200 0.082 0.000 0.983 10 S CB -0.576 62.662 63.200 0.064 0.000 0.803 10 S HN 0.384 nan 8.310 nan 0.000 0.480 11 R N 0.525 121.060 120.500 0.059 0.000 2.115 11 R HA 0.061 4.399 4.340 -0.003 0.000 0.230 11 R C 2.242 178.570 176.300 0.047 0.000 1.111 11 R CA 1.222 57.354 56.100 0.054 0.000 0.976 11 R CB -0.649 29.672 30.300 0.035 0.000 0.870 11 R HN 0.355 nan 8.270 nan 0.000 0.445 12 V N 0.855 120.808 119.914 0.065 0.000 2.307 12 V HA -0.252 3.867 4.120 -0.003 0.000 0.245 12 V C 2.579 178.689 176.094 0.025 0.000 1.045 12 V CA 2.369 64.705 62.300 0.059 0.000 1.024 12 V CB -0.736 31.153 31.823 0.110 0.000 0.651 12 V HN 0.551 nan 8.190 nan 0.000 0.449 13 T N -1.986 112.577 114.554 0.015 0.000 2.904 13 T HA -0.167 4.182 4.350 -0.003 0.000 0.267 13 T C 1.634 176.329 174.700 -0.008 0.000 1.059 13 T CA 1.480 63.570 62.100 -0.017 0.000 1.137 13 T CB -0.344 68.489 68.868 -0.059 0.000 0.879 13 T HN 0.563 nan 8.240 nan 0.000 0.467 14 E N 1.076 121.280 120.200 0.006 0.000 2.077 14 E HA -0.098 4.250 4.350 -0.003 0.000 0.193 14 E C 2.483 179.044 176.600 -0.065 0.000 0.989 14 E CA 1.213 57.605 56.400 -0.014 0.000 0.800 14 E CB -0.262 29.465 29.700 0.045 0.000 0.746 14 E HN 0.507 nan 8.360 nan 0.000 0.452 15 S N 0.069 115.746 115.700 -0.039 0.000 2.356 15 S HA -0.174 4.295 4.470 -0.003 0.000 0.223 15 S C 2.061 176.654 174.600 -0.012 0.000 1.032 15 S CA 1.151 59.329 58.200 -0.037 0.000 1.005 15 S CB -0.177 63.018 63.200 -0.009 0.000 0.867 15 S HN 0.356 nan 8.310 nan 0.000 0.449 16 A N 1.307 124.128 122.820 0.001 0.000 1.877 16 A HA 0.128 4.446 4.320 -0.003 0.000 0.216 16 A C 2.430 180.031 177.584 0.029 0.000 1.186 16 A CA 1.960 54.006 52.037 0.015 0.000 0.620 16 A CB -1.357 17.645 19.000 0.003 0.000 0.822 16 A HN 0.700 nan 8.150 nan 0.000 0.443 17 A N -0.444 122.384 122.820 0.014 0.000 1.902 17 A HA -0.026 4.292 4.320 -0.003 0.000 0.217 17 A C 2.183 179.801 177.584 0.057 0.000 1.181 17 A CA 1.498 53.554 52.037 0.032 0.000 0.623 17 A CB -0.599 18.404 19.000 0.004 0.000 0.818 17 A HN 0.465 nan 8.150 nan 0.000 0.443 18 L N -0.850 120.373 121.223 0.000 0.000 2.093 18 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 18 L C 3.074 180.006 176.870 0.104 0.000 1.085 18 L CA 0.959 55.804 54.840 0.008 0.000 0.755 18 L CB -0.441 41.551 42.059 -0.112 0.000 0.904 18 L HN 0.446 nan 8.230 nan 0.000 0.435 19 A N 0.090 122.962 122.820 0.087 0.000 1.898 19 A HA -0.110 4.208 4.320 -0.003 0.000 0.216 19 A C 2.383 180.096 177.584 0.215 0.000 1.181 19 A CA 1.669 53.786 52.037 0.134 0.000 0.620 19 A CB -1.182 17.883 19.000 0.108 0.000 0.819 19 A HN 0.432 nan 8.150 nan 0.000 0.442 20 G N -1.935 106.977 108.800 0.187 0.000 2.408 20 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.217 20 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.217 20 G C 1.512 176.546 174.900 0.223 0.000 1.150 20 G CA 1.142 46.370 45.100 0.213 0.000 0.776 20 G HN 0.582 nan 8.290 nan 0.000 0.542 21 Y N 1.911 122.251 120.300 0.066 0.000 2.207 21 Y HA -0.129 4.419 4.550 -0.003 0.000 0.287 21 Y C 2.463 178.351 175.900 -0.020 0.000 1.156 21 Y CA 1.772 59.885 58.100 0.022 0.000 1.182 21 Y CB 0.102 38.557 38.460 -0.009 0.000 0.979 21 Y HN 0.007 nan 8.280 nan 0.000 0.521 22 K N -0.548 119.811 120.400 -0.068 0.000 2.211 22 K HA -0.210 4.108 4.320 -0.003 0.000 0.204 22 K C 0.994 177.230 176.600 -0.606 0.000 1.047 22 K CA 1.509 57.584 56.287 -0.353 0.000 0.935 22 K CB -0.992 31.310 32.500 -0.330 0.000 0.728 22 K HN 0.589 nan 8.250 nan 0.000 0.452 23 W N 0.393 121.624 121.300 -0.116 0.000 3.132 23 W HA 0.257 4.916 4.660 -0.002 0.000 0.364 23 W C -0.003 176.449 176.519 -0.112 0.000 1.129 23 W CA -0.980 56.309 57.345 -0.094 0.000 1.815 23 W CB -0.035 29.396 29.460 -0.049 0.000 1.099 23 W HN -0.153 nan 8.180 nan 0.000 0.605 24 L N 1.417 122.597 121.223 -0.071 0.000 2.513 24 L HA 0.407 4.745 4.340 -0.003 0.000 0.272 24 L C 1.344 178.167 176.870 -0.078 0.000 1.187 24 L CA 1.506 56.295 54.840 -0.085 0.000 0.895 24 L CB 0.348 42.267 42.059 -0.234 0.000 1.147 24 L HN 0.352 nan 8.230 nan 0.000 0.483 25 G N 4.036 112.828 108.800 -0.013 0.000 2.148 25 G HA2 -0.306 3.653 3.960 -0.003 0.000 0.254 25 G HA3 -0.306 3.653 3.960 -0.003 0.000 0.254 25 G C 1.060 175.968 174.900 0.012 0.000 0.981 25 G CA 0.588 45.682 45.100 -0.010 0.000 0.670 25 G HN 0.685 nan 8.290 nan 0.000 0.528 26 R N 0.152 120.689 120.500 0.061 0.000 2.334 26 R HA 0.352 4.690 4.340 -0.003 0.000 0.216 26 R C 1.874 178.245 176.300 0.118 0.000 0.905 26 R CA 0.600 56.767 56.100 0.111 0.000 1.064 26 R CB 0.249 30.682 30.300 0.221 0.000 1.046 26 R HN 1.293 nan 8.270 nan 0.000 0.508 27 G N 2.180 111.028 108.800 0.079 0.000 2.147 27 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.244 27 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.244 27 G C -0.441 174.480 174.900 0.036 0.000 1.005 27 G CA 0.448 45.577 45.100 0.048 0.000 0.713 27 G HN 0.374 nan 8.290 nan 0.000 0.515 28 D N -0.008 120.416 120.400 0.040 0.000 2.346 28 D HA 0.267 4.905 4.640 -0.003 0.000 0.255 28 D C 1.495 177.758 176.300 -0.062 0.000 1.276 28 D CA -0.207 53.778 54.000 -0.026 0.000 0.941 28 D CB 0.247 41.006 40.800 -0.068 0.000 1.199 28 D HN 0.400 nan 8.370 nan 0.000 0.537 29 K N 2.350 122.722 120.400 -0.048 0.000 2.103 29 K HA -0.077 4.242 4.320 -0.003 0.000 0.204 29 K C 0.806 177.352 176.600 -0.089 0.000 1.052 29 K CA 0.563 56.822 56.287 -0.047 0.000 0.945 29 K CB 0.154 32.640 32.500 -0.023 0.000 0.722 29 K HN 0.036 nan 8.250 nan 0.000 0.443 30 N N 0.885 119.519 118.700 -0.109 0.000 2.188 30 N HA -0.083 4.655 4.740 -0.003 0.000 0.184 30 N C 1.607 176.989 175.510 -0.214 0.000 1.018 30 N CA 1.699 54.671 53.050 -0.130 0.000 0.858 30 N CB -0.530 37.893 38.487 -0.108 0.000 0.989 30 N HN 0.291 nan 8.380 nan 0.000 0.426 31 T N 0.968 115.322 114.554 -0.333 0.000 2.857 31 T HA 0.032 4.380 4.350 -0.003 0.000 0.266 31 T C 2.006 176.292 174.700 -0.690 0.000 1.048 31 T CA 1.116 62.850 62.100 -0.609 0.000 1.139 31 T CB -0.230 68.055 68.868 -0.971 0.000 0.874 31 T HN 0.308 nan 8.240 nan 0.000 0.455 32 A N 1.764 124.315 122.820 -0.448 0.000 1.865 32 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 32 A C 2.151 179.676 177.584 -0.098 0.000 1.191 32 A CA 2.083 54.018 52.037 -0.169 0.000 0.623 32 A CB -0.902 18.112 19.000 0.024 0.000 0.826 32 A HN 0.423 nan 8.150 nan 0.000 0.444 33 D N -0.749 119.591 120.400 -0.099 0.000 2.097 33 D HA -0.056 4.582 4.640 -0.003 0.000 0.195 33 D C 2.058 178.317 176.300 -0.068 0.000 0.989 33 D CA 1.635 55.599 54.000 -0.060 0.000 0.827 33 D CB -0.540 40.227 40.800 -0.055 0.000 0.966 33 D HN 0.325 nan 8.370 nan 0.000 0.456 34 G N 0.135 108.865 108.800 -0.116 0.000 2.440 34 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.218 34 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.218 34 G C 1.692 176.554 174.900 -0.064 0.000 1.154 34 G CA 1.300 46.341 45.100 -0.098 0.000 0.767 34 G HN 0.428 nan 8.290 nan 0.000 0.552 35 A N 1.126 123.900 122.820 -0.078 0.000 1.877 35 A HA 0.295 4.614 4.320 -0.003 0.000 0.216 35 A C 2.822 180.440 177.584 0.056 0.000 1.186 35 A CA 2.264 54.322 52.037 0.035 0.000 0.620 35 A CB -0.795 18.301 19.000 0.159 0.000 0.822 35 A HN 0.781 nan 8.150 nan 0.000 0.443 36 A N -0.672 122.174 122.820 0.043 0.000 1.898 36 A HA 0.045 4.363 4.320 -0.003 0.000 0.216 36 A C 2.230 179.824 177.584 0.016 0.000 1.181 36 A CA 1.659 53.719 52.037 0.039 0.000 0.620 36 A CB -0.886 18.135 19.000 0.036 0.000 0.819 36 A HN 0.353 nan 8.150 nan 0.000 0.442 37 V N 0.847 120.762 119.914 0.002 0.000 2.295 37 V HA -0.289 3.830 4.120 -0.003 0.000 0.246 37 V C 2.466 178.562 176.094 0.004 0.000 1.049 37 V CA 2.431 64.729 62.300 -0.004 0.000 1.024 37 V CB -1.079 30.738 31.823 -0.010 0.000 0.648 37 V HN 0.779 nan 8.190 nan 0.000 0.447 38 N N 0.560 119.266 118.700 0.010 0.000 2.043 38 N HA -0.184 4.554 4.740 -0.003 0.000 0.193 38 N C 1.743 177.266 175.510 0.022 0.000 1.037 38 N CA 1.978 55.038 53.050 0.018 0.000 0.851 38 N CB -0.402 38.099 38.487 0.024 0.000 1.027 38 N HN 0.409 nan 8.380 nan 0.000 0.422 39 A N 0.472 123.310 122.820 0.029 0.000 1.902 39 A HA -0.156 4.162 4.320 -0.003 0.000 0.217 39 A C 2.337 179.933 177.584 0.019 0.000 1.181 39 A CA 1.696 53.749 52.037 0.027 0.000 0.623 39 A CB -0.780 18.239 19.000 0.033 0.000 0.818 39 A HN 0.565 nan 8.150 nan 0.000 0.443 40 M N -0.953 118.655 119.600 0.014 0.000 2.117 40 M HA -0.172 4.306 4.480 -0.003 0.000 0.262 40 M C 2.322 178.628 176.300 0.011 0.000 1.065 40 M CA 2.116 57.422 55.300 0.009 0.000 1.114 40 M CB -0.156 32.442 32.600 -0.004 0.000 1.361 40 M HN 0.466 nan 8.290 nan 0.000 0.408 41 R N 0.111 120.614 120.500 0.005 0.000 2.073 41 R HA -0.156 4.182 4.340 -0.003 0.000 0.234 41 R C 1.858 178.165 176.300 0.011 0.000 1.134 41 R CA 1.816 57.916 56.100 0.001 0.000 0.952 41 R CB -0.330 29.969 30.300 -0.002 0.000 0.850 41 R HN 0.348 nan 8.270 nan 0.000 0.433 42 I N 0.783 121.362 120.570 0.016 0.000 2.127 42 I HA -0.288 3.880 4.170 -0.003 0.000 0.241 42 I C 2.407 178.536 176.117 0.020 0.000 1.075 42 I CA 1.506 62.817 61.300 0.019 0.000 1.334 42 I CB -0.592 37.420 38.000 0.021 0.000 1.040 42 I HN 0.279 nan 8.210 nan 0.000 0.405 43 M N -0.324 119.290 119.600 0.023 0.000 2.099 43 M HA -0.132 4.346 4.480 -0.003 0.000 0.262 43 M C 2.158 178.482 176.300 0.040 0.000 1.067 43 M CA 1.739 57.056 55.300 0.029 0.000 1.124 43 M CB -0.467 32.152 32.600 0.032 0.000 1.353 43 M HN 0.138 nan 8.290 nan 0.000 0.410 44 L N 0.031 121.283 121.223 0.049 0.000 2.079 44 L HA -0.258 4.080 4.340 -0.003 0.000 0.210 44 L C 1.686 178.586 176.870 0.050 0.000 1.081 44 L CA 0.971 55.853 54.840 0.070 0.000 0.752 44 L CB -0.894 41.198 42.059 0.054 0.000 0.896 44 L HN 0.341 nan 8.230 nan 0.000 0.433 45 N N -0.150 118.567 118.700 0.029 0.000 2.573 45 N HA -0.132 4.606 4.740 -0.003 0.000 0.187 45 N C 1.271 176.792 175.510 0.018 0.000 1.107 45 N CA 0.766 53.828 53.050 0.020 0.000 0.918 45 N CB 0.034 38.530 38.487 0.014 0.000 0.966 45 N HN 0.515 nan 8.380 nan 0.000 0.448 46 Q N -0.485 119.325 119.800 0.017 0.000 2.282 46 Q HA 0.207 4.545 4.340 -0.003 0.000 0.206 46 Q C -0.337 175.661 176.000 -0.002 0.000 0.878 46 Q CA -0.048 55.759 55.803 0.007 0.000 0.944 46 Q CB 1.182 29.923 28.738 0.005 0.000 1.100 46 Q HN 0.005 nan 8.270 nan 0.000 0.509 47 V N 1.619 121.537 119.914 0.007 0.000 2.567 47 V HA 0.097 4.215 4.120 -0.003 0.000 0.289 47 V C 0.052 176.144 176.094 -0.003 0.000 1.049 47 V CA -0.586 61.703 62.300 -0.017 0.000 0.969 47 V CB 1.465 33.293 31.823 0.008 0.000 0.995 47 V HN 0.262 nan 8.190 nan 0.000 0.471 48 N N 4.954 123.635 118.700 -0.031 0.000 2.895 48 N HA 0.407 5.145 4.740 -0.003 0.000 0.277 48 N C -0.433 175.085 175.510 0.014 0.000 1.185 48 N CA -0.101 52.942 53.050 -0.011 0.000 1.106 48 N CB -0.144 38.328 38.487 -0.025 0.000 1.422 48 N HN 0.673 nan 8.380 nan 0.000 0.521 49 I N -3.247 117.351 120.570 0.046 0.000 3.074 49 I HA 0.522 4.690 4.170 -0.003 0.000 0.310 49 I C -1.044 175.101 176.117 0.046 0.000 1.153 49 I CA -1.217 60.125 61.300 0.071 0.000 0.993 49 I CB 2.216 40.305 38.000 0.147 0.000 1.237 49 I HN -0.131 nan 8.210 nan 0.000 0.443 50 D N 2.738 123.159 120.400 0.036 0.000 2.505 50 D HA 0.452 5.091 4.640 -0.003 0.000 0.242 50 D C -0.046 176.263 176.300 0.015 0.000 1.136 50 D CA -0.041 53.971 54.000 0.020 0.000 0.954 50 D CB 0.744 41.551 40.800 0.012 0.000 1.002 50 D HN 0.873 nan 8.370 nan 0.000 0.512 51 G N 1.421 110.232 108.800 0.017 0.000 2.400 51 G HA2 0.489 4.447 3.960 -0.003 0.000 0.301 51 G HA3 0.489 4.447 3.960 -0.003 0.000 0.301 51 G C -0.228 174.662 174.900 -0.016 0.000 1.154 51 G CA -0.410 44.693 45.100 0.005 0.000 0.852 51 G HN 0.301 nan 8.290 nan 0.000 0.511 52 T N 2.861 117.401 114.554 -0.022 0.000 2.792 52 T HA 0.306 4.654 4.350 -0.003 0.000 0.280 52 T C 0.301 174.983 174.700 -0.029 0.000 0.990 52 T CA -0.425 61.657 62.100 -0.031 0.000 0.960 52 T CB 1.241 70.099 68.868 -0.018 0.000 0.939 52 T HN 0.249 nan 8.240 nan 0.000 0.439 53 I N 4.931 125.462 120.570 -0.064 0.000 2.505 53 I HA 0.037 4.205 4.170 -0.003 0.000 0.287 53 I C 1.594 177.705 176.117 -0.010 0.000 1.104 53 I CA 0.267 61.534 61.300 -0.055 0.000 1.387 53 I CB 0.503 38.426 38.000 -0.129 0.000 1.404 53 I HN 0.568 nan 8.210 nan 0.000 0.528 54 V N 5.533 125.473 119.914 0.043 0.000 3.523 54 V HA 0.381 4.499 4.120 -0.003 0.000 0.255 54 V C 0.665 176.790 176.094 0.052 0.000 1.226 54 V CA 0.399 62.741 62.300 0.069 0.000 1.092 54 V CB 0.297 32.200 31.823 0.133 0.000 0.817 54 V HN 0.466 nan 8.190 nan 0.000 0.458 55 I N 0.991 121.578 120.570 0.028 0.000 2.466 55 I HA 0.835 5.004 4.170 -0.003 0.000 0.289 55 I C 0.354 176.454 176.117 -0.029 0.000 1.026 55 I CA 0.161 61.451 61.300 -0.017 0.000 1.078 55 I CB 1.691 39.650 38.000 -0.068 0.000 1.249 55 I HN 0.322 nan 8.210 nan 0.000 0.429 56 G N 3.984 112.769 108.800 -0.025 0.000 2.604 56 G HA2 0.198 4.157 3.960 -0.003 0.000 0.242 56 G HA3 0.198 4.157 3.960 -0.003 0.000 0.242 56 G C -0.080 174.811 174.900 -0.014 0.000 1.208 56 G CA -0.177 44.908 45.100 -0.026 0.000 0.912 56 G HN 0.347 nan 8.290 nan 0.000 0.502 57 E N -0.034 120.166 120.200 0.001 0.000 2.299 57 E HA 0.313 4.661 4.350 -0.003 0.000 0.193 57 E C 1.100 177.709 176.600 0.016 0.000 0.998 57 E CA 1.156 57.559 56.400 0.006 0.000 0.851 57 E CB 0.732 30.441 29.700 0.015 0.000 0.795 57 E HN 1.030 nan 8.360 nan 0.000 0.492 58 G N 0.251 109.076 108.800 0.040 0.000 2.343 58 G HA2 0.028 3.986 3.960 -0.003 0.000 0.289 58 G HA3 0.028 3.986 3.960 -0.003 0.000 0.289 58 G C -1.268 173.679 174.900 0.078 0.000 1.295 58 G CA -0.892 44.230 45.100 0.038 0.000 0.869 58 G HN -0.130 nan 8.290 nan 0.000 0.522 59 E N -0.300 119.930 120.200 0.050 0.000 2.374 59 E HA 0.241 4.589 4.350 -0.003 0.000 0.260 59 E C 1.653 178.269 176.600 0.026 0.000 1.101 59 E CA -0.470 55.964 56.400 0.057 0.000 0.907 59 E CB 1.814 31.525 29.700 0.017 0.000 1.014 59 E HN 0.524 nan 8.360 nan 0.000 0.427 60 I N 1.631 122.172 120.570 -0.047 0.000 2.181 60 I HA -0.408 3.760 4.170 -0.003 0.000 0.247 60 I C 1.926 177.907 176.117 -0.227 0.000 1.081 60 I CA 2.211 63.290 61.300 -0.370 0.000 1.340 60 I CB -0.023 37.653 38.000 -0.541 0.000 1.036 60 I HN 0.618 nan 8.210 nan 0.000 0.417 61 A N 0.023 122.768 122.820 -0.125 0.000 1.908 61 A HA -0.256 4.062 4.320 -0.003 0.000 0.218 61 A C 1.957 179.504 177.584 -0.063 0.000 1.181 61 A CA 2.290 54.275 52.037 -0.087 0.000 0.627 61 A CB -0.525 18.441 19.000 -0.057 0.000 0.818 61 A HN 0.628 nan 8.150 nan 0.000 0.445 62 E N -1.059 119.117 120.200 -0.041 0.000 2.431 62 E HA 0.460 4.809 4.350 -0.003 0.000 0.200 62 E C 0.380 176.972 176.600 -0.013 0.000 0.995 62 E CA 0.668 57.053 56.400 -0.025 0.000 0.915 62 E CB 0.365 30.055 29.700 -0.017 0.000 0.930 62 E HN 0.459 nan 8.360 nan 0.000 0.496 63 A N 1.758 124.580 122.820 0.003 0.000 2.363 63 A HA 0.420 4.738 4.320 -0.003 0.000 0.296 63 A C -2.041 175.591 177.584 0.080 0.000 1.237 63 A CA -1.438 50.628 52.037 0.049 0.000 0.773 63 A CB 0.864 19.918 19.000 0.091 0.000 1.153 63 A HN -0.116 nan 8.150 nan 0.000 0.473 64 P HA -0.036 nan 4.420 nan 0.000 0.223 64 P C 0.211 177.635 177.300 0.208 0.000 1.151 64 P CA 1.142 64.284 63.100 0.069 0.000 0.787 64 P CB 0.164 31.881 31.700 0.029 0.000 0.788 65 M N -0.476 119.235 119.600 0.184 0.000 2.393 65 M HA 0.291 4.770 4.480 -0.003 0.000 0.299 65 M C 0.016 176.365 176.300 0.083 0.000 1.103 65 M CA -0.809 54.575 55.300 0.140 0.000 0.910 65 M CB 2.701 35.337 32.600 0.060 0.000 1.659 65 M HN -0.327 nan 8.290 nan 0.000 0.445 66 L N 2.125 123.323 121.223 -0.042 0.000 3.660 66 L HA -0.266 4.072 4.340 -0.003 0.000 0.440 66 L C -0.721 176.100 176.870 -0.082 0.000 1.262 66 L CA 0.211 54.979 54.840 -0.121 0.000 0.837 66 L CB -2.415 39.609 42.059 -0.058 0.000 1.689 66 L HN 0.715 nan 8.230 nan 0.000 0.890 67 Y N -1.757 118.540 120.300 -0.005 0.000 2.298 67 Y HA 0.641 5.191 4.550 -0.000 0.000 0.329 67 Y C 0.974 176.874 175.900 -0.001 0.000 1.293 67 Y CA -1.751 56.345 58.100 -0.006 0.000 1.388 67 Y CB 0.391 38.847 38.460 -0.007 0.000 1.309 67 Y HN -0.064 nan 8.280 nan 0.000 0.544 68 I N 2.483 123.154 120.570 0.170 0.000 2.742 68 I HA 0.102 4.270 4.170 -0.003 0.000 0.287 68 I C 1.365 177.565 176.117 0.137 0.000 1.186 68 I CA 1.003 62.361 61.300 0.096 0.000 1.417 68 I CB -0.372 37.682 38.000 0.089 0.000 1.377 68 I HN 1.088 nan 8.210 nan 0.000 0.556 69 G N 4.852 113.669 108.800 0.028 0.000 2.195 69 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.246 69 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.246 69 G C 0.408 175.281 174.900 -0.045 0.000 0.984 69 G CA 0.180 45.305 45.100 0.041 0.000 0.633 69 G HN 0.653 nan 8.290 nan 0.000 0.525 70 E N 1.239 121.223 120.200 -0.360 0.000 2.452 70 E HA 0.304 4.652 4.350 -0.003 0.000 0.261 70 E C 0.143 176.600 176.600 -0.239 0.000 0.987 70 E CA -0.107 55.932 56.400 -0.601 0.000 0.926 70 E CB 0.342 29.331 29.700 -1.185 0.000 0.934 70 E HN 0.074 nan 8.360 nan 0.000 0.452 71 K N 3.430 123.756 120.400 -0.124 0.000 2.234 71 K HA 0.252 4.570 4.320 -0.003 0.000 0.282 71 K C -0.359 176.203 176.600 -0.063 0.000 1.039 71 K CA -0.461 55.790 56.287 -0.060 0.000 0.928 71 K CB 1.248 33.740 32.500 -0.013 0.000 1.039 71 K HN 0.420 nan 8.250 nan 0.000 0.470 72 V N -1.879 118.009 119.914 -0.043 0.000 3.040 72 V HA 0.956 5.075 4.120 -0.003 0.000 0.312 72 V C 0.128 176.227 176.094 0.007 0.000 1.115 72 V CA -0.258 62.028 62.300 -0.024 0.000 0.998 72 V CB 1.438 33.242 31.823 -0.032 0.000 1.042 72 V HN 0.947 nan 8.190 nan 0.000 0.433 73 G N 1.916 110.728 108.800 0.019 0.000 2.612 73 G HA2 0.081 4.039 3.960 -0.003 0.000 0.686 73 G HA3 0.081 4.039 3.960 -0.003 0.000 0.686 73 G C 0.380 175.292 174.900 0.020 0.000 1.274 73 G CA 0.359 45.478 45.100 0.032 0.000 0.849 73 G HN 2.326 nan 8.290 nan 0.000 0.595 74 T N -1.848 112.717 114.554 0.018 0.000 3.072 74 T HA 0.369 4.718 4.350 -0.003 0.000 0.266 74 T C 2.575 177.281 174.700 0.011 0.000 1.127 74 T CA 1.888 63.995 62.100 0.011 0.000 1.107 74 T CB -0.117 68.755 68.868 0.006 0.000 0.910 74 T HN 2.806 nan 8.240 nan 0.000 0.513 75 G N 1.619 110.427 108.800 0.014 0.000 2.205 75 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.261 75 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.261 75 G C 0.326 175.233 174.900 0.010 0.000 0.980 75 G CA 0.149 45.257 45.100 0.012 0.000 0.632 75 G HN 0.704 nan 8.290 nan 0.000 0.533 76 R N 0.423 120.928 120.500 0.009 0.000 2.637 76 R HA 0.528 4.866 4.340 -0.003 0.000 0.269 76 R C 1.187 177.492 176.300 0.010 0.000 1.089 76 R CA 0.369 56.473 56.100 0.006 0.000 1.177 76 R CB 0.395 30.696 30.300 0.001 0.000 1.091 76 R HN 1.466 nan 8.270 nan 0.000 0.540 77 G N 1.148 109.953 108.800 0.007 0.000 2.693 77 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.226 77 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.226 77 G C -1.086 173.824 174.900 0.016 0.000 1.354 77 G CA -0.530 44.578 45.100 0.012 0.000 0.873 77 G HN 0.592 nan 8.290 nan 0.000 0.562 78 D N 0.913 121.326 120.400 0.023 0.000 2.341 78 D HA 0.539 5.178 4.640 -0.003 0.000 0.245 78 D C 0.951 177.260 176.300 0.016 0.000 1.106 78 D CA 0.833 54.844 54.000 0.017 0.000 0.905 78 D CB 1.172 41.984 40.800 0.021 0.000 1.202 78 D HN 1.030 nan 8.370 nan 0.000 0.426 79 A N 1.450 124.272 122.820 0.002 0.000 2.491 79 A HA 0.434 4.752 4.320 -0.003 0.000 0.261 79 A C 0.175 177.746 177.584 -0.021 0.000 1.101 79 A CA -0.274 51.759 52.037 -0.007 0.000 0.772 79 A CB -0.188 18.805 19.000 -0.013 0.000 1.043 79 A HN 0.381 nan 8.150 nan 0.000 0.501 80 V N 0.126 120.025 119.914 -0.025 0.000 3.007 80 V HA 0.683 4.802 4.120 -0.003 0.000 0.311 80 V C -0.980 175.065 176.094 -0.080 0.000 1.120 80 V CA -1.244 61.021 62.300 -0.059 0.000 0.980 80 V CB 2.109 33.915 31.823 -0.030 0.000 1.033 80 V HN 0.659 nan 8.190 nan 0.000 0.429 81 D N 1.977 122.283 120.400 -0.158 0.000 2.193 81 D HA 0.710 5.349 4.640 -0.003 0.000 0.249 81 D C -0.545 175.738 176.300 -0.028 0.000 1.034 81 D CA 0.056 53.983 54.000 -0.121 0.000 0.902 81 D CB 2.125 42.810 40.800 -0.191 0.000 1.182 81 D HN 0.642 nan 8.370 nan 0.000 0.436 82 I N 0.928 121.556 120.570 0.097 0.000 2.498 82 I HA 0.510 4.679 4.170 -0.003 0.000 0.290 82 I C -0.595 175.613 176.117 0.153 0.000 1.032 82 I CA -0.912 60.457 61.300 0.115 0.000 1.073 82 I CB 1.995 39.993 38.000 -0.003 0.000 1.251 82 I HN 0.286 nan 8.210 nan 0.000 0.426 83 A N 6.544 129.432 122.820 0.113 0.000 2.318 83 A HA 0.810 5.128 4.320 -0.003 0.000 0.317 83 A C -0.682 176.851 177.584 -0.086 0.000 1.159 83 A CA -0.553 51.453 52.037 -0.053 0.000 0.799 83 A CB 1.328 20.134 19.000 -0.323 0.000 1.194 83 A HN 0.555 nan 8.150 nan 0.000 0.479 84 V N -0.462 119.407 119.914 -0.075 0.000 2.680 84 V HA 0.784 4.903 4.120 -0.003 0.000 0.309 84 V C -0.951 175.103 176.094 -0.066 0.000 1.052 84 V CA -0.697 61.557 62.300 -0.076 0.000 0.908 84 V CB 2.119 33.907 31.823 -0.059 0.000 1.001 84 V HN 0.719 nan 8.190 nan 0.000 0.431 85 D N 3.878 124.239 120.400 -0.064 0.000 2.405 85 D HA 0.429 5.067 4.640 -0.003 0.000 0.264 85 D C -2.207 174.070 176.300 -0.037 0.000 1.240 85 D CA -1.372 52.602 54.000 -0.044 0.000 0.893 85 D CB 2.375 43.155 40.800 -0.033 0.000 1.198 85 D HN 0.339 nan 8.370 nan 0.000 0.514 86 P HA -0.004 nan 4.420 nan 0.000 0.216 86 P C 0.209 177.505 177.300 -0.007 0.000 1.150 86 P CA 1.034 64.121 63.100 -0.021 0.000 0.837 86 P CB 0.454 32.145 31.700 -0.015 0.000 0.786 87 I N -0.847 119.721 120.570 -0.003 0.000 2.478 87 I HA 0.223 4.392 4.170 -0.003 0.000 0.287 87 I C 0.031 176.152 176.117 0.007 0.000 1.042 87 I CA -0.897 60.409 61.300 0.010 0.000 1.067 87 I CB 2.355 40.367 38.000 0.020 0.000 1.233 87 I HN -0.307 nan 8.210 nan 0.000 0.431 88 E N 4.900 125.109 120.200 0.015 0.000 2.089 88 E HA 0.424 4.772 4.350 -0.003 0.000 0.284 88 E C 0.416 177.033 176.600 0.029 0.000 1.023 88 E CA -0.011 56.402 56.400 0.021 0.000 0.819 88 E CB 1.472 31.191 29.700 0.032 0.000 1.076 88 E HN 0.925 nan 8.360 nan 0.000 0.396 89 G N 3.043 111.858 108.800 0.025 0.000 2.455 89 G HA2 -0.253 3.706 3.960 -0.003 0.000 0.169 89 G HA3 -0.253 3.706 3.960 -0.003 0.000 0.169 89 G C 0.862 175.778 174.900 0.027 0.000 1.074 89 G CA 0.277 45.394 45.100 0.029 0.000 0.796 89 G HN 0.536 nan 8.290 nan 0.000 0.489 90 T N -1.733 112.831 114.554 0.017 0.000 2.737 90 T HA -0.084 4.264 4.350 -0.003 0.000 0.265 90 T C 2.146 176.855 174.700 0.015 0.000 1.038 90 T CA 1.656 63.764 62.100 0.012 0.000 1.144 90 T CB -0.109 68.757 68.868 -0.004 0.000 0.866 90 T HN 0.567 nan 8.240 nan 0.000 0.434 91 R N 0.825 121.333 120.500 0.012 0.000 2.073 91 R HA -0.023 4.315 4.340 -0.003 0.000 0.234 91 R C 2.658 178.970 176.300 0.021 0.000 1.134 91 R CA 1.660 57.768 56.100 0.014 0.000 0.952 91 R CB -0.463 29.845 30.300 0.012 0.000 0.850 91 R HN 0.446 nan 8.270 nan 0.000 0.433 92 M N 0.006 119.620 119.600 0.024 0.000 2.106 92 M HA -0.169 4.310 4.480 -0.003 0.000 0.259 92 M C 2.146 178.466 176.300 0.034 0.000 1.068 92 M CA 2.238 57.555 55.300 0.028 0.000 1.100 92 M CB -0.442 32.176 32.600 0.031 0.000 1.351 92 M HN 0.233 nan 8.290 nan 0.000 0.404 93 T N 0.953 115.531 114.554 0.041 0.000 2.674 93 T HA -0.116 4.232 4.350 -0.003 0.000 0.265 93 T C 1.949 176.678 174.700 0.049 0.000 1.039 93 T CA 1.651 63.782 62.100 0.052 0.000 1.150 93 T CB -0.435 68.473 68.868 0.066 0.000 0.864 93 T HN 0.525 nan 8.240 nan 0.000 0.427 94 A N 1.263 124.110 122.820 0.044 0.000 1.940 94 A HA -0.038 4.281 4.320 -0.003 0.000 0.219 94 A C 2.167 179.772 177.584 0.034 0.000 1.176 94 A CA 1.515 53.579 52.037 0.045 0.000 0.631 94 A CB -0.642 18.375 19.000 0.028 0.000 0.814 94 A HN 0.505 nan 8.150 nan 0.000 0.446 95 M N -1.248 118.368 119.600 0.026 0.000 2.495 95 M HA 0.190 4.668 4.480 -0.003 0.000 0.237 95 M C 1.162 177.471 176.300 0.015 0.000 1.131 95 M CA 0.590 55.901 55.300 0.019 0.000 1.032 95 M CB 0.232 32.842 32.600 0.016 0.000 1.513 95 M HN 0.589 nan 8.290 nan 0.000 0.488 96 G N 2.061 110.871 108.800 0.017 0.000 2.273 96 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.280 96 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.280 96 G C -0.236 174.676 174.900 0.021 0.000 1.047 96 G CA 0.196 45.304 45.100 0.013 0.000 0.869 96 G HN 0.511 nan 8.290 nan 0.000 0.502 97 Q N -0.738 119.077 119.800 0.026 0.000 2.195 97 Q HA 0.750 5.088 4.340 -0.003 0.000 0.250 97 Q C 0.754 176.774 176.000 0.033 0.000 0.988 97 Q CA -0.386 55.432 55.803 0.025 0.000 0.911 97 Q CB 1.412 30.163 28.738 0.021 0.000 1.258 97 Q HN 0.713 nan 8.270 nan 0.000 0.475 98 A N 0.873 123.710 122.820 0.029 0.000 2.386 98 A HA 0.146 4.464 4.320 -0.003 0.000 0.246 98 A C 0.043 177.649 177.584 0.036 0.000 1.089 98 A CA 0.426 52.482 52.037 0.032 0.000 0.790 98 A CB -0.245 18.768 19.000 0.023 0.000 1.042 98 A HN 1.025 nan 8.150 nan 0.000 0.497 99 N N -2.474 116.250 118.700 0.040 0.000 2.818 99 N HA -0.144 4.595 4.740 -0.003 0.000 0.250 99 N C -0.168 175.370 175.510 0.047 0.000 1.108 99 N CA 0.571 53.646 53.050 0.043 0.000 0.745 99 N CB -1.253 37.257 38.487 0.039 0.000 1.104 99 N HN 1.150 nan 8.380 nan 0.000 0.557 100 A N 0.545 123.396 122.820 0.052 0.000 2.310 100 A HA 0.811 5.129 4.320 -0.003 0.000 0.299 100 A C 0.246 177.864 177.584 0.055 0.000 1.147 100 A CA -0.261 51.809 52.037 0.054 0.000 0.818 100 A CB 0.522 19.559 19.000 0.062 0.000 1.096 100 A HN 0.451 nan 8.150 nan 0.000 0.495 101 L N -1.452 119.800 121.223 0.048 0.000 2.775 101 L HA 0.916 5.254 4.340 -0.003 0.000 0.263 101 L C -0.504 176.381 176.870 0.024 0.000 1.017 101 L CA -1.069 53.795 54.840 0.040 0.000 0.891 101 L CB 1.679 43.767 42.059 0.047 0.000 1.482 101 L HN 0.841 nan 8.230 nan 0.000 0.410 102 A N 1.348 124.171 122.820 0.004 0.000 2.317 102 A HA 0.886 5.205 4.320 -0.003 0.000 0.327 102 A C -0.772 176.768 177.584 -0.074 0.000 1.178 102 A CA -0.627 51.397 52.037 -0.021 0.000 0.817 102 A CB 1.619 20.610 19.000 -0.016 0.000 1.189 102 A HN 0.599 nan 8.150 nan 0.000 0.489 103 V N 2.632 122.485 119.914 -0.102 0.000 2.789 103 V HA 0.671 4.789 4.120 -0.003 0.000 0.311 103 V C -1.030 174.926 176.094 -0.230 0.000 1.073 103 V CA -0.519 61.656 62.300 -0.208 0.000 0.921 103 V CB 1.673 33.431 31.823 -0.109 0.000 1.009 103 V HN 0.931 nan 8.190 nan 0.000 0.426 104 L N 3.617 124.617 121.223 -0.373 0.000 2.455 104 L HA 0.999 5.338 4.340 -0.003 0.000 0.264 104 L C -0.603 176.070 176.870 -0.328 0.000 0.968 104 L CA -0.272 54.402 54.840 -0.277 0.000 0.827 104 L CB 1.952 43.879 42.059 -0.220 0.000 1.317 104 L HN 0.867 nan 8.230 nan 0.000 0.407 105 A N 3.886 126.604 122.820 -0.171 0.000 2.414 105 A HA 0.898 5.216 4.320 -0.003 0.000 0.306 105 A C -1.720 175.902 177.584 0.063 0.000 1.054 105 A CA -0.557 51.465 52.037 -0.025 0.000 0.724 105 A CB 1.985 21.014 19.000 0.048 0.000 1.267 105 A HN 0.611 nan 8.150 nan 0.000 0.418 106 V N 1.183 121.114 119.914 0.028 0.000 2.638 106 V HA 0.833 4.951 4.120 -0.003 0.000 0.306 106 V C 0.527 176.599 176.094 -0.036 0.000 1.052 106 V CA 0.206 62.441 62.300 -0.108 0.000 0.885 106 V CB 1.682 33.141 31.823 -0.606 0.000 0.999 106 V HN 1.440 nan 8.190 nan 0.000 0.424 107 G N 1.783 110.434 108.800 -0.249 0.000 2.766 107 G HA2 0.575 4.533 3.960 -0.003 0.000 0.288 107 G HA3 0.575 4.533 3.960 -0.003 0.000 0.288 107 G C -1.359 173.347 174.900 -0.323 0.000 1.408 107 G CA -0.698 44.183 45.100 -0.365 0.000 0.852 107 G HN 0.513 nan 8.290 nan 0.000 0.487 108 D N 0.322 120.575 120.400 -0.246 0.000 2.443 108 D HA 0.061 4.699 4.640 -0.003 0.000 0.234 108 D C 0.718 176.886 176.300 -0.220 0.000 1.172 108 D CA 0.440 54.336 54.000 -0.174 0.000 0.878 108 D CB 0.857 41.584 40.800 -0.122 0.000 1.204 108 D HN 0.393 nan 8.370 nan 0.000 0.453 109 K N 0.239 120.557 120.400 -0.138 0.000 2.491 109 K HA 0.090 4.408 4.320 -0.003 0.000 0.279 109 K C 0.951 177.477 176.600 -0.123 0.000 1.026 109 K CA 0.850 57.066 56.287 -0.118 0.000 1.070 109 K CB -0.048 32.412 32.500 -0.066 0.000 0.887 109 K HN 0.627 nan 8.250 nan 0.000 0.481 110 G N 2.910 111.635 108.800 -0.126 0.000 2.159 110 G HA2 -0.344 3.615 3.960 -0.003 0.000 0.256 110 G HA3 -0.344 3.615 3.960 -0.003 0.000 0.256 110 G C 0.960 175.793 174.900 -0.112 0.000 0.977 110 G CA 0.257 45.304 45.100 -0.088 0.000 0.652 110 G HN 0.781 nan 8.290 nan 0.000 0.531 111 C N -0.254 118.897 119.300 -0.247 0.000 2.457 111 C HA 0.459 4.917 4.460 -0.003 0.000 0.278 111 C C 1.550 176.497 174.990 -0.072 0.000 1.309 111 C CA 0.543 59.403 59.018 -0.263 0.000 1.735 111 C CB -0.849 26.585 27.740 -0.509 0.000 1.992 111 C HN 0.391 nan 8.230 nan 0.000 0.493 112 F N 1.408 121.355 119.950 -0.006 0.000 2.408 112 F HA 0.421 4.945 4.527 -0.004 0.000 0.344 112 F C 0.172 175.970 175.800 -0.004 0.000 1.112 112 F CA -1.315 56.682 58.000 -0.005 0.000 1.096 112 F CB 0.766 39.761 39.000 -0.009 0.000 1.129 112 F HN -0.048 nan 8.300 nan 0.000 0.486 113 L N 4.210 125.554 121.223 0.200 0.000 2.584 113 L HA -0.021 4.317 4.340 -0.003 0.000 0.272 113 L C -0.014 176.912 176.870 0.093 0.000 1.195 113 L CA 0.225 55.129 54.840 0.106 0.000 0.920 113 L CB -0.177 41.922 42.059 0.067 0.000 1.173 113 L HN 0.513 nan 8.230 nan 0.000 0.489 114 N N 4.403 123.146 118.700 0.072 0.000 2.415 114 N HA 0.632 5.370 4.740 -0.003 0.000 0.246 114 N C -1.057 174.473 175.510 0.034 0.000 1.078 114 N CA 0.462 53.544 53.050 0.053 0.000 0.942 114 N CB 0.623 39.137 38.487 0.046 0.000 1.140 114 N HN 0.832 nan 8.380 nan 0.000 0.501 115 A N 3.960 126.794 122.820 0.024 0.000 2.572 115 A HA 0.680 4.998 4.320 -0.003 0.000 0.295 115 A C -2.745 174.839 177.584 0.001 0.000 1.072 115 A CA -1.227 50.817 52.037 0.012 0.000 0.691 115 A CB 0.843 19.849 19.000 0.010 0.000 1.291 115 A HN 0.519 nan 8.150 nan 0.000 0.404 116 P HA 0.183 nan 4.420 nan 0.000 0.271 116 P C -0.741 176.537 177.300 -0.036 0.000 1.233 116 P CA 0.001 63.093 63.100 -0.013 0.000 0.789 116 P CB 0.435 32.130 31.700 -0.009 0.000 0.951 117 D N 1.423 121.794 120.400 -0.048 0.000 2.551 117 D HA 0.134 4.772 4.640 -0.003 0.000 0.223 117 D C -0.098 176.124 176.300 -0.131 0.000 1.144 117 D CA 0.128 54.077 54.000 -0.084 0.000 1.025 117 D CB -0.733 40.021 40.800 -0.078 0.000 1.085 117 D HN 0.236 nan 8.370 nan 0.000 0.506 118 M N -0.465 119.054 119.600 -0.134 0.000 2.788 118 M HA 0.476 4.954 4.480 -0.003 0.000 0.291 118 M C -0.740 175.434 176.300 -0.209 0.000 1.213 118 M CA -1.033 54.173 55.300 -0.156 0.000 0.768 118 M CB 1.301 33.873 32.600 -0.046 0.000 1.766 118 M HN -0.178 nan 8.290 nan 0.000 0.460 119 Y N 0.705 120.985 120.300 -0.033 0.000 2.300 119 Y HA 0.591 5.140 4.550 -0.002 0.000 0.328 119 Y C 0.034 175.912 175.900 -0.036 0.000 1.270 119 Y CA -0.325 57.753 58.100 -0.038 0.000 1.352 119 Y CB 1.357 39.788 38.460 -0.049 0.000 1.286 119 Y HN 0.578 nan 8.280 nan 0.000 0.536 120 M N 2.463 122.162 119.600 0.164 0.000 2.277 120 M HA 0.236 4.714 4.480 -0.003 0.000 0.282 120 M C -1.438 174.884 176.300 0.037 0.000 1.074 120 M CA -0.517 54.824 55.300 0.068 0.000 0.954 120 M CB 1.674 34.293 32.600 0.031 0.000 1.672 120 M HN 0.760 nan 8.290 nan 0.000 0.471 121 E N 4.598 124.801 120.200 0.005 0.000 2.316 121 E HA 0.260 4.608 4.350 -0.003 0.000 0.275 121 E C -1.310 175.257 176.600 -0.056 0.000 1.029 121 E CA 0.122 56.486 56.400 -0.060 0.000 0.871 121 E CB 0.942 30.631 29.700 -0.019 0.000 1.022 121 E HN 0.604 nan 8.360 nan 0.000 0.418 122 K N 3.623 123.941 120.400 -0.136 0.000 2.316 122 K HA 0.495 4.813 4.320 -0.003 0.000 0.251 122 K C -1.305 175.295 176.600 -0.002 0.000 0.934 122 K CA -1.022 55.228 56.287 -0.061 0.000 0.802 122 K CB 1.747 34.208 32.500 -0.066 0.000 1.171 122 K HN 0.269 nan 8.250 nan 0.000 0.426 123 L N 4.002 125.273 121.223 0.080 0.000 2.441 123 L HA 0.548 4.886 4.340 -0.003 0.000 0.270 123 L C -1.770 175.137 176.870 0.061 0.000 0.973 123 L CA -0.311 54.617 54.840 0.147 0.000 0.842 123 L CB 1.153 43.321 42.059 0.182 0.000 1.239 123 L HN 0.627 nan 8.230 nan 0.000 0.406 124 I N 5.872 126.466 120.570 0.041 0.000 2.582 124 I HA 0.744 4.913 4.170 -0.003 0.000 0.292 124 I C -0.628 175.488 176.117 -0.002 0.000 1.066 124 I CA -0.966 60.338 61.300 0.007 0.000 1.053 124 I CB 2.228 40.222 38.000 -0.010 0.000 1.241 124 I HN 0.485 nan 8.210 nan 0.000 0.421 125 V N 1.618 121.524 119.914 -0.012 0.000 3.160 125 V HA 0.937 5.055 4.120 -0.003 0.000 0.310 125 V C 0.002 176.081 176.094 -0.025 0.000 1.181 125 V CA -0.603 61.686 62.300 -0.019 0.000 1.047 125 V CB 1.390 33.202 31.823 -0.018 0.000 1.068 125 V HN 0.765 nan 8.190 nan 0.000 0.441 126 G N -0.386 108.398 108.800 -0.027 0.000 2.537 126 G HA2 0.610 4.568 3.960 -0.003 0.000 0.297 126 G HA3 0.610 4.568 3.960 -0.003 0.000 0.297 126 G C -1.765 173.122 174.900 -0.022 0.000 1.310 126 G CA -1.093 43.990 45.100 -0.027 0.000 1.027 126 G HN 0.635 nan 8.290 nan 0.000 0.505 127 P HA -0.093 nan 4.420 nan 0.000 0.216 127 P C 1.913 179.205 177.300 -0.014 0.000 1.150 127 P CA 1.688 64.779 63.100 -0.015 0.000 0.843 127 P CB -0.027 31.665 31.700 -0.013 0.000 0.787 128 G N -0.552 108.239 108.800 -0.016 0.000 2.559 128 G HA2 -0.028 3.930 3.960 -0.003 0.000 0.216 128 G HA3 -0.028 3.930 3.960 -0.003 0.000 0.216 128 G C 1.190 176.080 174.900 -0.016 0.000 1.126 128 G CA 0.737 45.827 45.100 -0.015 0.000 0.778 128 G HN 0.431 nan 8.290 nan 0.000 0.543 129 A N -0.615 122.194 122.820 -0.018 0.000 2.609 129 A HA 0.442 4.760 4.320 -0.003 0.000 0.286 129 A C 0.783 178.358 177.584 -0.015 0.000 1.138 129 A CA -0.309 51.718 52.037 -0.018 0.000 0.960 129 A CB 0.067 19.053 19.000 -0.022 0.000 1.208 129 A HN 0.217 nan 8.150 nan 0.000 0.541 130 K N 0.510 120.902 120.400 -0.013 0.000 2.484 130 K HA 0.292 4.610 4.320 -0.003 0.000 0.280 130 K C 1.155 177.750 176.600 -0.009 0.000 1.013 130 K CA 1.267 57.548 56.287 -0.010 0.000 1.029 130 K CB -0.039 32.456 32.500 -0.009 0.000 0.902 130 K HN 0.956 nan 8.250 nan 0.000 0.481 131 G N 2.413 111.208 108.800 -0.007 0.000 2.176 131 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.253 131 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.253 131 G C 0.504 175.399 174.900 -0.008 0.000 0.979 131 G CA 0.645 45.741 45.100 -0.006 0.000 0.641 131 G HN 0.777 nan 8.290 nan 0.000 0.530 132 T N -1.450 113.097 114.554 -0.011 0.000 3.044 132 T HA 0.598 4.946 4.350 -0.003 0.000 0.260 132 T C 0.975 175.666 174.700 -0.016 0.000 1.019 132 T CA 0.452 62.544 62.100 -0.014 0.000 0.921 132 T CB -0.047 68.811 68.868 -0.017 0.000 1.053 132 T HN 1.301 nan 8.240 nan 0.000 0.533 133 I N -1.630 118.933 120.570 -0.011 0.000 2.648 133 I HA 0.877 5.045 4.170 -0.003 0.000 0.304 133 I C -1.546 174.568 176.117 -0.004 0.000 1.009 133 I CA -1.001 60.293 61.300 -0.010 0.000 1.114 133 I CB 2.090 40.088 38.000 -0.003 0.000 1.293 133 I HN -0.164 nan 8.210 nan 0.000 0.449 134 D N 4.489 124.886 120.400 -0.005 0.000 2.452 134 D HA 0.242 4.880 4.640 -0.003 0.000 0.226 134 D C 0.096 176.398 176.300 0.004 0.000 1.366 134 D CA -0.463 53.538 54.000 0.001 0.000 0.986 134 D CB 1.713 42.512 40.800 -0.003 0.000 1.420 134 D HN 0.735 nan 8.370 nan 0.000 0.583 135 L N 2.638 123.874 121.223 0.021 0.000 2.450 135 L HA -0.070 4.269 4.340 -0.003 0.000 0.224 135 L C 1.530 178.414 176.870 0.024 0.000 1.149 135 L CA 0.515 55.377 54.840 0.036 0.000 0.816 135 L CB -0.098 41.998 42.059 0.062 0.000 0.932 135 L HN 0.377 nan 8.230 nan 0.000 0.449 136 N N -0.147 118.561 118.700 0.014 0.000 2.459 136 N HA 0.033 4.771 4.740 -0.003 0.000 0.181 136 N C 0.567 176.077 175.510 -0.001 0.000 1.046 136 N CA 0.571 53.626 53.050 0.009 0.000 0.904 136 N CB 0.121 38.612 38.487 0.007 0.000 0.964 136 N HN 0.291 nan 8.380 nan 0.000 0.444 137 L N 1.297 122.515 121.223 -0.009 0.000 2.399 137 L HA 0.354 4.692 4.340 -0.003 0.000 0.265 137 L C -2.003 174.846 176.870 -0.034 0.000 1.089 137 L CA -1.901 52.927 54.840 -0.021 0.000 0.802 137 L CB 0.406 42.449 42.059 -0.026 0.000 1.180 137 L HN -0.228 nan 8.230 nan 0.000 0.454 138 P HA -0.081 nan 4.420 nan 0.000 0.266 138 P C 0.459 177.698 177.300 -0.100 0.000 1.193 138 P CA -0.170 62.895 63.100 -0.059 0.000 0.770 138 P CB 0.547 32.217 31.700 -0.049 0.000 0.836 139 L N 4.310 125.442 121.223 -0.151 0.000 2.013 139 L HA -0.242 4.097 4.340 -0.003 0.000 0.212 139 L C 2.112 178.867 176.870 -0.192 0.000 1.073 139 L CA 2.601 57.283 54.840 -0.263 0.000 0.753 139 L CB -1.481 40.340 42.059 -0.398 0.000 0.890 139 L HN 0.440 nan 8.230 nan 0.000 0.432 140 A N -0.809 121.930 122.820 -0.135 0.000 1.940 140 A HA -0.253 4.065 4.320 -0.003 0.000 0.219 140 A C 1.921 179.455 177.584 -0.083 0.000 1.176 140 A CA 1.997 53.974 52.037 -0.101 0.000 0.631 140 A CB -0.997 17.960 19.000 -0.073 0.000 0.814 140 A HN 0.580 nan 8.150 nan 0.000 0.446 141 D N 0.146 120.501 120.400 -0.074 0.000 2.104 141 D HA -0.140 4.499 4.640 -0.003 0.000 0.194 141 D C 1.844 178.106 176.300 -0.063 0.000 0.994 141 D CA 1.278 55.243 54.000 -0.058 0.000 0.830 141 D CB -0.299 40.472 40.800 -0.048 0.000 0.959 141 D HN 0.394 nan 8.370 nan 0.000 0.452 142 N N 0.244 118.896 118.700 -0.080 0.000 2.069 142 N HA -0.100 4.638 4.740 -0.003 0.000 0.191 142 N C 2.026 177.489 175.510 -0.078 0.000 1.031 142 N CA 0.646 53.649 53.050 -0.077 0.000 0.852 142 N CB -0.285 38.144 38.487 -0.097 0.000 1.018 142 N HN 0.242 nan 8.380 nan 0.000 0.423 143 L N 0.980 122.143 121.223 -0.100 0.000 2.046 143 L HA -0.126 4.213 4.340 -0.003 0.000 0.208 143 L C 2.569 179.400 176.870 -0.066 0.000 1.077 143 L CA 1.104 55.891 54.840 -0.089 0.000 0.747 143 L CB -0.369 41.626 42.059 -0.106 0.000 0.896 143 L HN 0.128 nan 8.230 nan 0.000 0.432 144 R N -0.034 120.430 120.500 -0.060 0.000 2.081 144 R HA -0.139 4.200 4.340 -0.003 0.000 0.235 144 R C 2.142 178.418 176.300 -0.040 0.000 1.131 144 R CA 1.507 57.580 56.100 -0.046 0.000 0.960 144 R CB -0.405 29.870 30.300 -0.042 0.000 0.856 144 R HN 0.411 nan 8.270 nan 0.000 0.436 145 N N 0.194 118.869 118.700 -0.041 0.000 2.166 145 N HA -0.115 4.623 4.740 -0.003 0.000 0.186 145 N C 1.834 177.325 175.510 -0.033 0.000 1.019 145 N CA 1.007 54.037 53.050 -0.033 0.000 0.856 145 N CB -0.291 38.177 38.487 -0.032 0.000 0.993 145 N HN 0.013 nan 8.380 nan 0.000 0.426 146 V N 1.334 121.225 119.914 -0.039 0.000 2.358 146 V HA -0.138 3.981 4.120 -0.003 0.000 0.246 146 V C 2.384 178.456 176.094 -0.037 0.000 1.047 146 V CA 1.663 63.941 62.300 -0.037 0.000 1.035 146 V CB -0.978 30.819 31.823 -0.042 0.000 0.658 146 V HN 0.279 nan 8.190 nan 0.000 0.452 147 A N 0.140 122.936 122.820 -0.041 0.000 1.908 147 A HA -0.160 4.158 4.320 -0.003 0.000 0.218 147 A C 2.427 179.993 177.584 -0.031 0.000 1.181 147 A CA 2.238 54.252 52.037 -0.038 0.000 0.627 147 A CB -0.795 18.181 19.000 -0.040 0.000 0.818 147 A HN 0.570 nan 8.150 nan 0.000 0.445 148 A N -0.178 122.625 122.820 -0.028 0.000 1.877 148 A HA 0.164 4.482 4.320 -0.003 0.000 0.216 148 A C 2.525 180.096 177.584 -0.021 0.000 1.186 148 A CA 2.120 54.144 52.037 -0.023 0.000 0.620 148 A CB -1.080 17.907 19.000 -0.022 0.000 0.822 148 A HN 1.113 nan 8.150 nan 0.000 0.443 149 A N -0.371 122.436 122.820 -0.022 0.000 1.940 149 A HA -0.042 4.277 4.320 -0.003 0.000 0.219 149 A C 2.027 179.600 177.584 -0.020 0.000 1.176 149 A CA 1.540 53.565 52.037 -0.020 0.000 0.631 149 A CB -0.544 18.444 19.000 -0.020 0.000 0.814 149 A HN 0.481 nan 8.150 nan 0.000 0.446 150 L N -1.247 119.962 121.223 -0.023 0.000 2.554 150 L HA 0.172 4.510 4.340 -0.003 0.000 0.226 150 L C 1.551 178.408 176.870 -0.021 0.000 1.137 150 L CA 0.441 55.267 54.840 -0.023 0.000 0.863 150 L CB -0.378 41.664 42.059 -0.029 0.000 0.985 150 L HN 0.580 nan 8.230 nan 0.000 0.451 151 G N 1.710 110.498 108.800 -0.020 0.000 2.246 151 G HA2 -0.278 3.681 3.960 -0.003 0.000 0.273 151 G HA3 -0.278 3.681 3.960 -0.003 0.000 0.273 151 G C 0.078 174.967 174.900 -0.018 0.000 1.055 151 G CA 0.554 45.644 45.100 -0.017 0.000 0.851 151 G HN 0.523 nan 8.290 nan 0.000 0.500 152 K N -0.699 119.688 120.400 -0.022 0.000 2.385 152 K HA 0.785 5.103 4.320 -0.003 0.000 0.248 152 K C -2.904 173.681 176.600 -0.024 0.000 0.955 152 K CA -2.351 53.922 56.287 -0.023 0.000 0.816 152 K CB 2.969 35.452 32.500 -0.028 0.000 1.250 152 K HN 0.002 nan 8.250 nan 0.000 0.434 153 P HA -0.031 nan 4.420 nan 0.000 0.272 153 P C 0.781 178.064 177.300 -0.028 0.000 1.223 153 P CA -0.558 62.528 63.100 -0.022 0.000 0.784 153 P CB 0.598 32.288 31.700 -0.018 0.000 0.923 154 L N 3.071 124.276 121.223 -0.030 0.000 2.043 154 L HA -0.236 4.102 4.340 -0.003 0.000 0.212 154 L C 2.377 179.225 176.870 -0.036 0.000 1.075 154 L CA 2.688 57.507 54.840 -0.036 0.000 0.752 154 L CB -1.504 40.534 42.059 -0.034 0.000 0.891 154 L HN 0.514 nan 8.230 nan 0.000 0.432 155 S N -1.939 113.745 115.700 -0.027 0.000 2.469 155 S HA -0.149 4.319 4.470 -0.003 0.000 0.238 155 S C 1.588 176.173 174.600 -0.025 0.000 0.998 155 S CA 1.176 59.363 58.200 -0.022 0.000 0.957 155 S CB -0.532 62.660 63.200 -0.013 0.000 0.764 155 S HN 0.674 nan 8.310 nan 0.000 0.514 156 E N 0.009 120.190 120.200 -0.032 0.000 2.472 156 E HA 0.269 4.618 4.350 -0.003 0.000 0.196 156 E C -0.197 176.364 176.600 -0.065 0.000 1.033 156 E CA -0.376 56.002 56.400 -0.038 0.000 0.886 156 E CB 0.164 29.846 29.700 -0.029 0.000 0.944 156 E HN 0.390 nan 8.360 nan 0.000 0.492 157 L N 1.665 122.846 121.223 -0.070 0.000 2.410 157 L HA 0.080 4.418 4.340 -0.003 0.000 0.273 157 L C -0.378 176.409 176.870 -0.138 0.000 1.152 157 L CA 0.831 55.615 54.840 -0.092 0.000 0.855 157 L CB 1.036 43.048 42.059 -0.078 0.000 1.129 157 L HN -0.222 nan 8.230 nan 0.000 0.463 158 T N 4.853 119.290 114.554 -0.196 0.000 2.791 158 T HA 0.531 4.880 4.350 -0.003 0.000 0.288 158 T C -0.631 173.901 174.700 -0.280 0.000 0.999 158 T CA -0.412 61.484 62.100 -0.340 0.000 0.952 158 T CB 1.144 69.667 68.868 -0.575 0.000 0.938 158 T HN 0.328 nan 8.240 nan 0.000 0.444 159 V N 3.217 122.997 119.914 -0.223 0.000 2.417 159 V HA 0.562 4.680 4.120 -0.003 0.000 0.291 159 V C 0.563 176.610 176.094 -0.078 0.000 1.024 159 V CA -0.673 61.560 62.300 -0.112 0.000 0.861 159 V CB 1.818 33.611 31.823 -0.049 0.000 0.985 159 V HN 0.891 nan 8.190 nan 0.000 0.436 160 T N 5.478 120.014 114.554 -0.029 0.000 2.929 160 T HA 0.810 5.158 4.350 -0.003 0.000 0.284 160 T C -0.832 173.886 174.700 0.029 0.000 1.014 160 T CA -0.325 61.804 62.100 0.049 0.000 1.051 160 T CB 0.876 69.795 68.868 0.086 0.000 1.028 160 T HN 0.655 nan 8.240 nan 0.000 0.485 161 I N 3.199 123.790 120.570 0.035 0.000 2.828 161 I HA 0.389 4.558 4.170 -0.003 0.000 0.295 161 I C -1.499 174.641 176.117 0.038 0.000 1.459 161 I CA -1.059 60.218 61.300 -0.039 0.000 1.015 161 I CB 1.491 39.425 38.000 -0.111 0.000 1.345 161 I HN 0.592 nan 8.210 nan 0.000 0.449 162 L N 6.034 127.310 121.223 0.090 0.000 2.455 162 L HA 0.310 4.648 4.340 -0.003 0.000 0.272 162 L C 0.732 177.742 176.870 0.233 0.000 1.174 162 L CA -0.093 54.852 54.840 0.175 0.000 0.869 162 L CB 0.929 43.107 42.059 0.198 0.000 1.130 162 L HN 0.735 nan 8.230 nan 0.000 0.474 163 A N 5.567 128.463 122.820 0.128 0.000 2.915 163 A HA 0.329 4.647 4.320 -0.003 0.000 0.292 163 A C -0.149 177.471 177.584 0.059 0.000 1.632 163 A CA -0.358 51.738 52.037 0.097 0.000 1.337 163 A CB -0.596 18.442 19.000 0.063 0.000 1.111 163 A HN 0.553 nan 8.150 nan 0.000 0.569 164 K N 1.815 122.241 120.400 0.043 0.000 2.426 164 K HA 0.378 4.696 4.320 -0.003 0.000 0.251 164 K C -2.505 174.043 176.600 -0.087 0.000 0.941 164 K CA -1.960 54.289 56.287 -0.063 0.000 0.808 164 K CB 1.680 34.072 32.500 -0.181 0.000 1.265 164 K HN -0.015 nan 8.250 nan 0.000 0.432 165 P HA -0.223 nan 4.420 nan 0.000 0.216 165 P C 1.005 178.248 177.300 -0.095 0.000 1.150 165 P CA 1.499 64.559 63.100 -0.065 0.000 0.843 165 P CB 0.132 31.796 31.700 -0.059 0.000 0.787 166 R N -0.913 119.464 120.500 -0.205 0.000 2.200 166 R HA -0.150 4.188 4.340 -0.003 0.000 0.234 166 R C 1.175 177.400 176.300 -0.125 0.000 1.127 166 R CA 1.606 57.562 56.100 -0.239 0.000 0.989 166 R CB -1.449 28.598 30.300 -0.423 0.000 0.869 166 R HN 0.397 nan 8.270 nan 0.000 0.459 167 H N -0.140 118.907 119.070 -0.039 0.000 2.549 167 H HA 0.126 4.680 4.556 -0.003 0.000 0.279 167 H C 0.680 176.016 175.328 0.012 0.000 1.018 167 H CA -0.512 55.531 56.048 -0.009 0.000 1.175 167 H CB 0.429 30.185 29.762 -0.009 0.000 1.485 167 H HN 0.221 nan 8.280 nan 0.000 0.543 168 D N 1.453 121.912 120.400 0.098 0.000 2.106 168 D HA -0.188 4.450 4.640 -0.003 0.000 0.191 168 D C 2.313 178.651 176.300 0.063 0.000 0.997 168 D CA 1.476 55.516 54.000 0.065 0.000 0.834 168 D CB -0.194 40.626 40.800 0.033 0.000 0.956 168 D HN 0.449 nan 8.370 nan 0.000 0.448 169 A N 0.489 123.345 122.820 0.060 0.000 1.873 169 A HA -0.122 4.196 4.320 -0.003 0.000 0.215 169 A C 2.454 180.070 177.584 0.054 0.000 1.186 169 A CA 1.405 53.471 52.037 0.048 0.000 0.616 169 A CB -0.891 18.134 19.000 0.041 0.000 0.823 169 A HN 0.188 nan 8.150 nan 0.000 0.442 170 V N 0.034 119.998 119.914 0.083 0.000 2.515 170 V HA -0.182 3.937 4.120 -0.003 0.000 0.250 170 V C 2.273 178.401 176.094 0.057 0.000 1.058 170 V CA 1.866 64.214 62.300 0.079 0.000 1.064 170 V CB -0.406 31.512 31.823 0.158 0.000 0.675 170 V HN 0.572 nan 8.190 nan 0.000 0.461 171 I N 0.227 120.838 120.570 0.068 0.000 2.179 171 I HA -0.204 3.964 4.170 -0.003 0.000 0.242 171 I C 2.675 178.814 176.117 0.037 0.000 1.088 171 I CA 1.527 62.859 61.300 0.053 0.000 1.357 171 I CB -0.611 37.431 38.000 0.069 0.000 1.051 171 I HN 0.363 nan 8.210 nan 0.000 0.409 172 A N 0.220 123.062 122.820 0.035 0.000 1.902 172 A HA -0.280 4.039 4.320 -0.003 0.000 0.217 172 A C 2.309 179.901 177.584 0.013 0.000 1.181 172 A CA 1.989 54.040 52.037 0.024 0.000 0.623 172 A CB -0.684 18.329 19.000 0.023 0.000 0.818 172 A HN 0.518 nan 8.150 nan 0.000 0.443 173 E N -0.565 119.640 120.200 0.010 0.000 2.058 173 E HA -0.223 4.126 4.350 -0.003 0.000 0.194 173 E C 2.062 178.652 176.600 -0.017 0.000 0.997 173 E CA 1.580 57.976 56.400 -0.006 0.000 0.801 173 E CB -0.220 29.473 29.700 -0.012 0.000 0.746 173 E HN 0.660 nan 8.360 nan 0.000 0.450 174 M N 0.068 119.658 119.600 -0.017 0.000 2.132 174 M HA -0.185 4.293 4.480 -0.003 0.000 0.263 174 M C 2.399 178.691 176.300 -0.014 0.000 1.065 174 M CA 1.553 56.837 55.300 -0.027 0.000 1.122 174 M CB -0.138 32.447 32.600 -0.026 0.000 1.365 174 M HN 0.134 nan 8.290 nan 0.000 0.411 175 Q N -0.010 119.792 119.800 0.002 0.000 2.124 175 Q HA -0.199 4.139 4.340 -0.003 0.000 0.202 175 Q C 2.011 178.013 176.000 0.002 0.000 0.977 175 Q CA 1.365 57.173 55.803 0.008 0.000 0.850 175 Q CB -0.098 28.652 28.738 0.020 0.000 0.901 175 Q HN 0.572 nan 8.270 nan 0.000 0.429 176 Q N 0.183 119.982 119.800 -0.001 0.000 2.124 176 Q HA -0.108 4.230 4.340 -0.003 0.000 0.202 176 Q C 1.986 177.979 176.000 -0.011 0.000 0.977 176 Q CA 0.831 56.632 55.803 -0.004 0.000 0.850 176 Q CB -0.035 28.700 28.738 -0.004 0.000 0.901 176 Q HN 0.397 nan 8.270 nan 0.000 0.429 177 L N -0.718 120.495 121.223 -0.018 0.000 2.353 177 L HA -0.104 4.234 4.340 -0.003 0.000 0.220 177 L C 1.248 178.105 176.870 -0.021 0.000 1.133 177 L CA 0.922 55.747 54.840 -0.024 0.000 0.798 177 L CB -0.294 41.743 42.059 -0.037 0.000 0.922 177 L HN 0.562 nan 8.230 nan 0.000 0.445 178 G N -0.210 108.581 108.800 -0.015 0.000 2.157 178 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.239 178 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.239 178 G C 0.325 175.215 174.900 -0.016 0.000 0.982 178 G CA 0.174 45.267 45.100 -0.011 0.000 0.650 178 G HN 0.273 nan 8.290 nan 0.000 0.527 179 V N -1.629 118.270 119.914 -0.024 0.000 2.953 179 V HA 0.787 4.905 4.120 -0.003 0.000 0.304 179 V C 0.652 176.733 176.094 -0.023 0.000 1.073 179 V CA -1.004 61.274 62.300 -0.036 0.000 1.064 179 V CB 0.913 32.704 31.823 -0.053 0.000 1.047 179 V HN 0.376 nan 8.190 nan 0.000 0.478 180 R N 2.476 122.949 120.500 -0.046 0.000 2.265 180 R HA 0.660 4.998 4.340 -0.003 0.000 0.314 180 R C -1.102 175.174 176.300 -0.040 0.000 1.053 180 R CA -0.524 55.566 56.100 -0.017 0.000 0.931 180 R CB 1.503 31.773 30.300 -0.051 0.000 1.024 180 R HN 0.673 nan 8.270 nan 0.000 0.457 181 V N 4.903 124.874 119.914 0.096 0.000 2.378 181 V HA 0.308 4.426 4.120 -0.003 0.000 0.288 181 V C -0.785 175.521 176.094 0.354 0.000 1.016 181 V CA -0.622 61.751 62.300 0.121 0.000 0.840 181 V CB 1.081 32.957 31.823 0.087 0.000 0.994 181 V HN 0.561 nan 8.190 nan 0.000 0.431 182 F N 3.839 123.794 119.950 0.009 0.000 2.303 182 F HA 0.638 5.163 4.527 -0.003 0.000 0.368 182 F C 0.709 176.517 175.800 0.014 0.000 1.105 182 F CA -1.470 56.536 58.000 0.011 0.000 1.153 182 F CB 1.116 40.122 39.000 0.009 0.000 1.362 182 F HN 0.527 nan 8.300 nan 0.000 0.511 183 A N 6.189 129.112 122.820 0.171 0.000 2.269 183 A HA 0.672 4.990 4.320 -0.003 0.000 0.302 183 A C -0.026 177.606 177.584 0.080 0.000 1.266 183 A CA -0.501 51.602 52.037 0.110 0.000 0.894 183 A CB -0.222 18.831 19.000 0.088 0.000 1.147 183 A HN 0.703 nan 8.150 nan 0.000 0.537 184 I N 0.736 121.355 120.570 0.082 0.000 2.460 184 I HA 0.553 4.721 4.170 -0.003 0.000 0.298 184 I C -2.326 173.824 176.117 0.055 0.000 0.989 184 I CA -2.658 58.679 61.300 0.061 0.000 1.173 184 I CB 2.023 40.064 38.000 0.068 0.000 1.338 184 I HN 0.253 nan 8.210 nan 0.000 0.456 185 P HA 0.018 nan 4.420 nan 0.000 0.218 185 P C -0.426 176.899 177.300 0.041 0.000 1.149 185 P CA 1.332 64.454 63.100 0.036 0.000 0.817 185 P CB 0.175 31.890 31.700 0.025 0.000 0.785 186 D N -4.002 116.424 120.400 0.043 0.000 2.694 186 D HA 0.417 5.055 4.640 -0.003 0.000 0.260 186 D C -0.342 175.985 176.300 0.046 0.000 1.250 186 D CA 0.069 54.096 54.000 0.045 0.000 0.763 186 D CB 1.687 42.509 40.800 0.036 0.000 1.311 186 D HN 0.046 nan 8.370 nan 0.000 0.420 187 G N 1.655 110.483 108.800 0.046 0.000 2.919 187 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.225 187 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.225 187 G C 0.286 175.212 174.900 0.045 0.000 1.117 187 G CA 0.331 45.458 45.100 0.044 0.000 1.033 187 G HN 0.528 nan 8.290 nan 0.000 0.532 188 D N -0.838 119.586 120.400 0.040 0.000 2.347 188 D HA 0.023 4.662 4.640 -0.003 0.000 0.213 188 D C 2.108 178.420 176.300 0.020 0.000 0.985 188 D CA 1.024 55.043 54.000 0.031 0.000 0.879 188 D CB -0.031 40.784 40.800 0.027 0.000 0.919 188 D HN 0.424 nan 8.370 nan 0.000 0.526 189 V N 1.364 121.296 119.914 0.030 0.000 2.244 189 V HA -0.176 3.943 4.120 -0.003 0.000 0.244 189 V C 2.829 178.946 176.094 0.038 0.000 1.042 189 V CA 1.953 64.274 62.300 0.034 0.000 1.006 189 V CB -1.043 30.825 31.823 0.075 0.000 0.641 189 V HN 0.376 nan 8.190 nan 0.000 0.446 190 A N 0.021 122.880 122.820 0.064 0.000 1.902 190 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 190 A C 2.391 179.997 177.584 0.037 0.000 1.181 190 A CA 2.185 54.262 52.037 0.066 0.000 0.623 190 A CB -0.845 18.200 19.000 0.075 0.000 0.818 190 A HN 0.591 nan 8.150 nan 0.000 0.443 191 A N 0.331 123.173 122.820 0.037 0.000 1.972 191 A HA -0.075 4.243 4.320 -0.003 0.000 0.219 191 A C 2.477 180.068 177.584 0.012 0.000 1.169 191 A CA 2.211 54.270 52.037 0.036 0.000 0.635 191 A CB -0.950 18.078 19.000 0.047 0.000 0.810 191 A HN 1.024 nan 8.150 nan 0.000 0.446 192 S N 0.219 115.915 115.700 -0.008 0.000 2.399 192 S HA -0.126 4.343 4.470 -0.003 0.000 0.231 192 S C 1.765 176.334 174.600 -0.051 0.000 1.022 192 S CA 1.464 59.645 58.200 -0.032 0.000 0.983 192 S CB -0.753 62.419 63.200 -0.047 0.000 0.803 192 S HN 0.494 nan 8.310 nan 0.000 0.480 193 I N 1.471 122.003 120.570 -0.063 0.000 2.546 193 I HA -0.057 4.111 4.170 -0.003 0.000 0.255 193 I C 2.083 178.175 176.117 -0.042 0.000 1.163 193 I CA 0.701 61.950 61.300 -0.085 0.000 1.457 193 I CB -0.433 37.497 38.000 -0.117 0.000 1.092 193 I HN 0.270 nan 8.210 nan 0.000 0.434 194 L N 0.581 121.797 121.223 -0.013 0.000 2.187 194 L HA -0.198 4.141 4.340 -0.003 0.000 0.213 194 L C 2.782 179.646 176.870 -0.010 0.000 1.100 194 L CA 1.742 56.584 54.840 0.004 0.000 0.765 194 L CB -1.236 40.842 42.059 0.032 0.000 0.904 194 L HN 0.454 nan 8.230 nan 0.000 0.437 195 T N -3.731 110.809 114.554 -0.023 0.000 2.849 195 T HA -0.188 4.160 4.350 -0.003 0.000 0.270 195 T C 1.478 176.161 174.700 -0.030 0.000 1.066 195 T CA 1.243 63.325 62.100 -0.030 0.000 1.130 195 T CB -0.671 68.177 68.868 -0.033 0.000 0.864 195 T HN 0.427 nan 8.240 nan 0.000 0.481 196 C N 1.400 120.681 119.300 -0.032 0.000 2.974 196 C HA 0.533 4.992 4.460 -0.003 0.000 0.282 196 C C 0.422 175.401 174.990 -0.019 0.000 1.292 196 C CA -0.851 58.149 59.018 -0.030 0.000 1.710 196 C CB -1.132 26.582 27.740 -0.043 0.000 2.036 196 C HN 0.477 nan 8.230 nan 0.000 0.629 197 M N 2.669 122.262 119.600 -0.011 0.000 2.047 197 M HA 0.275 4.753 4.480 -0.003 0.000 0.342 197 M C -1.535 174.767 176.300 0.003 0.000 1.058 197 M CA -2.576 52.724 55.300 0.000 0.000 0.991 197 M CB 1.154 33.759 32.600 0.010 0.000 1.474 197 M HN -0.074 nan 8.290 nan 0.000 0.419 198 P HA -0.149 nan 4.420 nan 0.000 0.218 198 P C 0.403 177.709 177.300 0.009 0.000 1.148 198 P CA 1.448 64.550 63.100 0.003 0.000 0.822 198 P CB 0.332 32.033 31.700 0.003 0.000 0.784 199 D N -0.979 119.431 120.400 0.016 0.000 2.355 199 D HA 0.013 4.652 4.640 -0.003 0.000 0.218 199 D C 0.692 177.013 176.300 0.035 0.000 1.004 199 D CA 0.568 54.582 54.000 0.023 0.000 0.880 199 D CB -0.079 40.735 40.800 0.024 0.000 0.911 199 D HN 0.111 nan 8.370 nan 0.000 0.528 200 S N 0.255 115.976 115.700 0.035 0.000 2.499 200 S HA 0.089 4.557 4.470 -0.003 0.000 0.279 200 S C 1.106 175.730 174.600 0.039 0.000 1.219 200 S CA -0.537 57.696 58.200 0.055 0.000 1.062 200 S CB 1.229 64.462 63.200 0.054 0.000 0.978 200 S HN -0.037 nan 8.310 nan 0.000 0.489 201 E N 2.414 122.656 120.200 0.070 0.000 2.333 201 E HA -0.054 4.294 4.350 -0.003 0.000 0.198 201 E C 0.166 176.695 176.600 -0.119 0.000 1.007 201 E CA 0.465 56.868 56.400 0.005 0.000 0.845 201 E CB -0.000 29.747 29.700 0.079 0.000 0.766 201 E HN 0.463 nan 8.360 nan 0.000 0.507 202 V N 2.767 122.627 119.914 -0.091 0.000 2.540 202 V HA -0.100 4.018 4.120 -0.003 0.000 0.297 202 V C 0.798 176.832 176.094 -0.099 0.000 1.024 202 V CA 0.755 62.969 62.300 -0.143 0.000 1.105 202 V CB 0.796 32.594 31.823 -0.041 0.000 0.938 202 V HN 0.149 nan 8.190 nan 0.000 0.482 203 D N 2.915 123.241 120.400 -0.123 0.000 2.463 203 D HA 0.186 4.824 4.640 -0.003 0.000 0.237 203 D C 0.079 176.342 176.300 -0.063 0.000 1.013 203 D CA 0.772 54.722 54.000 -0.084 0.000 0.910 203 D CB 1.187 41.931 40.800 -0.092 0.000 1.080 203 D HN 0.391 nan 8.370 nan 0.000 0.498 204 V N 1.329 121.203 119.914 -0.066 0.000 2.971 204 V HA 0.370 4.489 4.120 -0.003 0.000 0.309 204 V C -0.846 175.238 176.094 -0.017 0.000 1.130 204 V CA -0.957 61.323 62.300 -0.033 0.000 0.964 204 V CB 3.166 34.971 31.823 -0.030 0.000 1.029 204 V HN -0.035 nan 8.190 nan 0.000 0.427 205 L N 3.772 125.000 121.223 0.007 0.000 2.329 205 L HA 0.782 5.121 4.340 -0.003 0.000 0.279 205 L C -1.603 175.308 176.870 0.070 0.000 1.014 205 L CA -0.392 54.459 54.840 0.018 0.000 0.814 205 L CB 1.597 43.654 42.059 -0.003 0.000 1.257 205 L HN 0.775 nan 8.230 nan 0.000 0.424 206 Y N 4.490 124.743 120.300 -0.078 0.000 2.492 206 Y HA 0.824 5.372 4.550 -0.003 0.000 0.346 206 Y C -0.192 175.614 175.900 -0.156 0.000 0.997 206 Y CA 0.038 58.081 58.100 -0.096 0.000 1.025 206 Y CB 2.121 40.520 38.460 -0.102 0.000 1.263 206 Y HN 0.875 nan 8.280 nan 0.000 0.454 207 G N 3.593 111.574 108.800 -1.364 0.000 2.353 207 G HA2 0.086 4.045 3.960 -0.003 0.000 0.424 207 G HA3 0.086 4.045 3.960 -0.003 0.000 0.424 207 G C -2.073 172.574 174.900 -0.421 0.000 1.320 207 G CA -0.808 43.616 45.100 -1.127 0.000 0.995 207 G HN 0.741 nan 8.290 nan 0.000 0.580 208 I N 1.681 122.287 120.570 0.060 0.000 2.325 208 I HA 0.599 4.767 4.170 -0.003 0.000 0.291 208 I C 1.115 177.303 176.117 0.118 0.000 1.019 208 I CA 0.564 61.901 61.300 0.061 0.000 1.302 208 I CB 1.121 39.102 38.000 -0.032 0.000 1.401 208 I HN 0.929 nan 8.210 nan 0.000 0.485 209 G N 3.581 112.474 108.800 0.156 0.000 2.975 209 G HA2 0.603 4.561 3.960 -0.003 0.000 0.291 209 G HA3 0.603 4.561 3.960 -0.003 0.000 0.291 209 G C -0.624 174.404 174.900 0.214 0.000 1.334 209 G CA -0.778 44.443 45.100 0.202 0.000 0.843 209 G HN 0.692 nan 8.290 nan 0.000 0.548 210 G N -0.605 108.239 108.800 0.075 0.000 2.406 210 G HA2 0.541 4.499 3.960 -0.003 0.000 0.251 210 G HA3 0.541 4.499 3.960 -0.003 0.000 0.251 210 G C 1.153 176.032 174.900 -0.035 0.000 1.271 210 G CA 0.920 45.986 45.100 -0.055 0.000 0.859 210 G HN 1.181 nan 8.290 nan 0.000 0.540 211 A N 4.286 127.070 122.820 -0.060 0.000 1.877 211 A HA 0.015 4.333 4.320 -0.003 0.000 0.216 211 A C 0.487 178.043 177.584 -0.046 0.000 1.186 211 A CA 1.748 53.763 52.037 -0.036 0.000 0.620 211 A CB -0.956 18.024 19.000 -0.034 0.000 0.822 211 A HN 0.523 nan 8.150 nan 0.000 0.443 212 P HA -0.108 nan 4.420 nan 0.000 0.217 212 P C 1.053 178.308 177.300 -0.076 0.000 1.150 212 P CA 1.438 64.497 63.100 -0.067 0.000 0.832 212 P CB -0.033 31.628 31.700 -0.066 0.000 0.787 213 E N -0.609 119.556 120.200 -0.057 0.000 2.085 213 E HA -0.144 4.204 4.350 -0.003 0.000 0.194 213 E C 2.248 178.821 176.600 -0.045 0.000 0.994 213 E CA 1.705 58.080 56.400 -0.041 0.000 0.801 213 E CB -1.181 28.507 29.700 -0.020 0.000 0.743 213 E HN 0.216 nan 8.360 nan 0.000 0.453 214 G N -0.087 108.689 108.800 -0.040 0.000 2.408 214 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.217 214 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.217 214 G C 1.680 176.546 174.900 -0.056 0.000 1.150 214 G CA 0.802 45.880 45.100 -0.037 0.000 0.776 214 G HN 0.174 nan 8.290 nan 0.000 0.542 215 V N 0.628 120.498 119.914 -0.073 0.000 2.358 215 V HA -0.153 3.965 4.120 -0.003 0.000 0.246 215 V C 3.011 178.986 176.094 -0.197 0.000 1.047 215 V CA 1.351 63.588 62.300 -0.105 0.000 1.035 215 V CB -0.295 31.470 31.823 -0.098 0.000 0.658 215 V HN 0.247 nan 8.190 nan 0.000 0.452 216 V N -0.111 119.678 119.914 -0.209 0.000 2.287 216 V HA -0.266 3.853 4.120 -0.003 0.000 0.248 216 V C 2.580 178.604 176.094 -0.117 0.000 1.053 216 V CA 2.397 64.577 62.300 -0.200 0.000 1.027 216 V CB -0.852 30.918 31.823 -0.089 0.000 0.646 216 V HN 0.550 nan 8.190 nan 0.000 0.447 217 S N 0.131 115.776 115.700 -0.092 0.000 2.370 217 S HA -0.217 4.251 4.470 -0.003 0.000 0.226 217 S C 2.231 176.769 174.600 -0.103 0.000 1.033 217 S CA 1.515 59.651 58.200 -0.107 0.000 1.011 217 S CB -0.561 62.596 63.200 -0.072 0.000 0.852 217 S HN 0.671 nan 8.310 nan 0.000 0.457 218 A N 1.515 124.292 122.820 -0.073 0.000 1.908 218 A HA 0.041 4.359 4.320 -0.003 0.000 0.218 218 A C 2.356 179.926 177.584 -0.024 0.000 1.181 218 A CA 1.821 53.836 52.037 -0.038 0.000 0.627 218 A CB -1.103 17.892 19.000 -0.010 0.000 0.818 218 A HN 0.529 nan 8.150 nan 0.000 0.445 219 A N -0.909 121.892 122.820 -0.031 0.000 1.877 219 A HA -0.022 4.297 4.320 -0.003 0.000 0.216 219 A C 2.357 179.940 177.584 -0.001 0.000 1.186 219 A CA 1.863 53.932 52.037 0.054 0.000 0.620 219 A CB -1.057 17.976 19.000 0.055 0.000 0.822 219 A HN 0.801 nan 8.150 nan 0.000 0.443 220 V N 0.055 119.891 119.914 -0.131 0.000 2.488 220 V HA -0.119 3.999 4.120 -0.003 0.000 0.246 220 V C 2.179 178.156 176.094 -0.195 0.000 1.046 220 V CA 1.497 63.628 62.300 -0.282 0.000 1.053 220 V CB -0.419 30.885 31.823 -0.864 0.000 0.679 220 V HN 0.486 nan 8.190 nan 0.000 0.458 221 I N 0.451 120.931 120.570 -0.150 0.000 2.226 221 I HA -0.196 3.972 4.170 -0.003 0.000 0.245 221 I C 2.595 178.679 176.117 -0.054 0.000 1.100 221 I CA 1.997 63.239 61.300 -0.097 0.000 1.374 221 I CB -1.325 36.630 38.000 -0.074 0.000 1.057 221 I HN 0.380 nan 8.210 nan 0.000 0.413 222 R N 1.233 121.715 120.500 -0.031 0.000 2.081 222 R HA -0.157 4.181 4.340 -0.003 0.000 0.235 222 R C 2.343 178.642 176.300 -0.002 0.000 1.131 222 R CA 1.770 57.868 56.100 -0.004 0.000 0.960 222 R CB -0.167 30.146 30.300 0.022 0.000 0.856 222 R HN 0.296 nan 8.270 nan 0.000 0.436 223 A N 0.721 123.538 122.820 -0.004 0.000 1.972 223 A HA -0.083 4.235 4.320 -0.003 0.000 0.219 223 A C 1.994 179.573 177.584 -0.008 0.000 1.169 223 A CA 1.105 53.146 52.037 0.007 0.000 0.635 223 A CB -0.310 18.702 19.000 0.019 0.000 0.810 223 A HN 0.377 nan 8.150 nan 0.000 0.446 224 L N -1.219 119.984 121.223 -0.034 0.000 2.591 224 L HA 0.064 4.402 4.340 -0.003 0.000 0.228 224 L C 0.518 177.375 176.870 -0.023 0.000 1.133 224 L CA 0.417 55.238 54.840 -0.033 0.000 0.880 224 L CB -0.198 41.826 42.059 -0.059 0.000 1.033 224 L HN 0.384 nan 8.230 nan 0.000 0.450 225 D N 0.255 120.645 120.400 -0.017 0.000 2.870 225 D HA -0.139 4.499 4.640 -0.003 0.000 0.228 225 D C 0.716 177.006 176.300 -0.016 0.000 1.147 225 D CA 0.838 54.831 54.000 -0.012 0.000 0.757 225 D CB -0.708 40.088 40.800 -0.006 0.000 1.091 225 D HN 0.435 nan 8.370 nan 0.000 0.429 226 G N -0.807 107.979 108.800 -0.023 0.000 2.630 226 G HA2 0.505 4.463 3.960 -0.003 0.000 0.223 226 G HA3 0.505 4.463 3.960 -0.003 0.000 0.223 226 G C -0.451 174.438 174.900 -0.018 0.000 1.434 226 G CA 0.205 45.291 45.100 -0.023 0.000 1.057 226 G HN 0.245 nan 8.290 nan 0.000 0.570 227 D N -1.492 118.898 120.400 -0.017 0.000 2.661 227 D HA 0.581 5.219 4.640 -0.003 0.000 0.228 227 D C -0.980 175.315 176.300 -0.008 0.000 1.210 227 D CA -0.451 53.543 54.000 -0.010 0.000 0.826 227 D CB 2.109 42.905 40.800 -0.007 0.000 1.542 227 D HN 0.389 nan 8.370 nan 0.000 0.447 228 M N 1.844 121.443 119.600 -0.002 0.000 2.413 228 M HA 0.440 4.918 4.480 -0.003 0.000 0.287 228 M C -1.990 174.317 176.300 0.011 0.000 1.186 228 M CA -0.428 54.874 55.300 0.003 0.000 0.927 228 M CB 1.943 34.539 32.600 -0.006 0.000 1.715 228 M HN 0.309 nan 8.290 nan 0.000 0.478 229 N N 1.152 119.865 118.700 0.021 0.000 2.292 229 N HA 0.840 5.578 4.740 -0.003 0.000 0.303 229 N C -1.086 174.441 175.510 0.028 0.000 1.140 229 N CA -0.937 52.128 53.050 0.026 0.000 0.788 229 N CB 2.456 40.963 38.487 0.034 0.000 1.361 229 N HN 0.761 nan 8.380 nan 0.000 0.489 230 G N 0.135 108.949 108.800 0.024 0.000 2.658 230 G HA2 0.639 4.597 3.960 -0.003 0.000 0.292 230 G HA3 0.639 4.597 3.960 -0.003 0.000 0.292 230 G C -1.453 173.462 174.900 0.025 0.000 1.320 230 G CA -0.415 44.697 45.100 0.020 0.000 0.933 230 G HN 0.459 nan 8.290 nan 0.000 0.476 231 R N 0.945 121.460 120.500 0.024 0.000 2.542 231 R HA 0.275 4.613 4.340 -0.003 0.000 0.284 231 R C -1.235 175.079 176.300 0.024 0.000 1.167 231 R CA -0.634 55.481 56.100 0.026 0.000 1.000 231 R CB 1.146 31.466 30.300 0.033 0.000 1.229 231 R HN 0.457 nan 8.270 nan 0.000 0.416 232 L N 5.480 126.716 121.223 0.021 0.000 2.416 232 L HA 0.349 4.687 4.340 -0.003 0.000 0.272 232 L C -0.316 176.566 176.870 0.020 0.000 1.161 232 L CA -0.102 54.752 54.840 0.023 0.000 0.845 232 L CB 0.635 42.705 42.059 0.018 0.000 1.119 232 L HN 0.438 nan 8.230 nan 0.000 0.464 233 L N 3.238 124.479 121.223 0.030 0.000 2.385 233 L HA 0.612 4.950 4.340 -0.003 0.000 0.273 233 L C 0.099 176.969 176.870 -0.000 0.000 0.990 233 L CA -0.574 54.268 54.840 0.004 0.000 0.821 233 L CB 1.908 43.966 42.059 -0.002 0.000 1.279 233 L HN 0.681 nan 8.230 nan 0.000 0.412 234 A N 2.542 125.310 122.820 -0.087 0.000 2.407 234 A HA 0.301 4.619 4.320 -0.003 0.000 0.248 234 A C 1.217 178.696 177.584 -0.174 0.000 1.082 234 A CA -0.120 51.838 52.037 -0.131 0.000 0.785 234 A CB 0.497 19.367 19.000 -0.217 0.000 1.020 234 A HN 0.964 nan 8.150 nan 0.000 0.489 235 R N 0.304 120.794 120.500 -0.017 0.000 2.094 235 R HA -0.263 4.075 4.340 -0.003 0.000 0.239 235 R C 1.907 178.211 176.300 0.008 0.000 1.137 235 R CA 2.679 58.831 56.100 0.086 0.000 0.943 235 R CB -0.663 29.726 30.300 0.149 0.000 0.850 235 R HN 1.063 nan 8.270 nan 0.000 0.433 236 H N -1.280 117.815 119.070 0.042 0.000 2.457 236 H HA -0.027 4.527 4.556 -0.003 0.000 0.297 236 H C 1.044 176.377 175.328 0.008 0.000 1.092 236 H CA 1.356 57.416 56.048 0.020 0.000 1.309 236 H CB -0.219 29.553 29.762 0.016 0.000 1.382 236 H HN 0.284 nan 8.280 nan 0.000 0.535 237 D N 0.411 120.582 120.400 -0.382 0.000 2.347 237 D HA -0.059 4.579 4.640 -0.003 0.000 0.215 237 D C 1.993 178.218 176.300 -0.124 0.000 0.976 237 D CA 0.969 54.847 54.000 -0.203 0.000 0.884 237 D CB 0.577 41.233 40.800 -0.241 0.000 0.915 237 D HN 0.511 nan 8.370 nan 0.000 0.526 238 V N -1.274 118.560 119.914 -0.133 0.000 3.307 238 V HA 0.131 4.249 4.120 -0.003 0.000 0.244 238 V C 1.430 177.420 176.094 -0.173 0.000 1.196 238 V CA 0.430 62.622 62.300 -0.180 0.000 1.132 238 V CB 0.368 32.002 31.823 -0.316 0.000 0.875 238 V HN -0.202 nan 8.190 nan 0.000 0.468 239 K N 1.411 121.748 120.400 -0.106 0.000 2.323 239 K HA 0.516 4.834 4.320 -0.003 0.000 0.197 239 K C 0.952 177.537 176.600 -0.024 0.000 1.043 239 K CA 0.943 57.189 56.287 -0.068 0.000 0.997 239 K CB 0.354 32.844 32.500 -0.016 0.000 0.807 239 K HN 0.909 nan 8.250 nan 0.000 0.497 240 G N 1.365 110.168 108.800 0.004 0.000 2.484 240 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.685 240 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.685 240 G C -0.405 174.535 174.900 0.067 0.000 1.294 240 G CA -0.330 44.786 45.100 0.027 0.000 0.879 240 G HN -0.029 nan 8.290 nan 0.000 0.646 241 D N 0.073 120.512 120.400 0.065 0.000 2.350 241 D HA -0.071 4.567 4.640 -0.003 0.000 0.216 241 D C 1.744 178.068 176.300 0.039 0.000 0.968 241 D CA 0.940 54.985 54.000 0.076 0.000 0.894 241 D CB -0.074 40.755 40.800 0.048 0.000 0.909 241 D HN 0.688 nan 8.370 nan 0.000 0.520 245 N N 1.452 120.183 118.700 0.051 0.000 2.084 245 N HA -0.159 4.579 4.740 -0.003 0.000 0.190 245 N C 1.828 177.419 175.510 0.136 0.000 1.030 245 N CA 1.486 54.596 53.050 0.099 0.000 0.849 245 N CB -0.321 38.234 38.487 0.115 0.000 1.012 245 N HN 0.104 nan 8.380 nan 0.000 0.423 246 R N 1.730 122.256 120.500 0.044 0.000 2.091 246 R HA -0.017 4.321 4.340 -0.003 0.000 0.238 246 R C 2.137 178.390 176.300 -0.078 0.000 1.136 246 R CA 1.343 57.349 56.100 -0.157 0.000 0.959 246 R CB -0.363 29.808 30.300 -0.214 0.000 0.856 246 R HN 0.206 nan 8.270 nan 0.000 0.437 247 R N 0.016 120.505 120.500 -0.019 0.000 2.070 247 R HA -0.079 4.259 4.340 -0.003 0.000 0.233 247 R C 2.011 178.328 176.300 0.028 0.000 1.137 247 R CA 1.756 57.853 56.100 -0.005 0.000 0.945 247 R CB -0.241 30.057 30.300 -0.002 0.000 0.845 247 R HN 0.250 nan 8.270 nan 0.000 0.430 248 I N 0.628 121.229 120.570 0.052 0.000 2.179 248 I HA -0.162 4.006 4.170 -0.003 0.000 0.242 248 I C 2.517 178.693 176.117 0.100 0.000 1.088 248 I CA 1.671 63.008 61.300 0.062 0.000 1.357 248 I CB -1.720 36.315 38.000 0.059 0.000 1.051 248 I HN 0.407 nan 8.210 nan 0.000 0.409 249 G N 0.887 109.805 108.800 0.197 0.000 2.469 249 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.219 249 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.219 249 G C 1.522 176.560 174.900 0.230 0.000 1.150 249 G CA 0.576 45.871 45.100 0.325 0.000 0.763 249 G HN 0.372 nan 8.290 nan 0.000 0.561 250 E N 0.505 120.788 120.200 0.139 0.000 2.106 250 E HA -0.099 4.250 4.350 -0.003 0.000 0.192 250 E C 2.682 179.315 176.600 0.055 0.000 0.984 250 E CA 0.809 57.255 56.400 0.078 0.000 0.806 250 E CB -0.345 29.361 29.700 0.011 0.000 0.750 250 E HN 0.619 nan 8.360 nan 0.000 0.458 251 Q N 0.781 120.608 119.800 0.044 0.000 2.061 251 Q HA -0.185 4.153 4.340 -0.003 0.000 0.204 251 Q C 2.116 178.136 176.000 0.032 0.000 0.984 251 Q CA 1.487 57.308 55.803 0.030 0.000 0.846 251 Q CB -0.161 28.590 28.738 0.021 0.000 0.902 251 Q HN 0.378 nan 8.270 nan 0.000 0.421 252 E N 0.549 120.774 120.200 0.042 0.000 2.058 252 E HA -0.184 4.164 4.350 -0.003 0.000 0.194 252 E C 2.049 178.671 176.600 0.036 0.000 0.997 252 E CA 1.019 57.439 56.400 0.033 0.000 0.801 252 E CB -0.124 29.597 29.700 0.034 0.000 0.746 252 E HN 0.318 nan 8.360 nan 0.000 0.450 253 L N 0.449 121.705 121.223 0.054 0.000 2.093 253 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 253 L C 2.565 179.457 176.870 0.036 0.000 1.085 253 L CA 0.843 55.713 54.840 0.050 0.000 0.755 253 L CB -0.414 41.690 42.059 0.073 0.000 0.904 253 L HN 0.134 nan 8.230 nan 0.000 0.435 254 A N 0.013 122.853 122.820 0.034 0.000 1.969 254 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 254 A C 2.418 180.014 177.584 0.020 0.000 1.169 254 A CA 1.265 53.317 52.037 0.024 0.000 0.635 254 A CB -0.386 18.626 19.000 0.020 0.000 0.810 254 A HN 0.299 nan 8.150 nan 0.000 0.445 255 R N -1.032 119.480 120.500 0.020 0.000 2.066 255 R HA -0.118 4.220 4.340 -0.003 0.000 0.232 255 R C 2.292 178.602 176.300 0.017 0.000 1.131 255 R CA 1.462 57.572 56.100 0.016 0.000 0.955 255 R CB -0.817 29.491 30.300 0.013 0.000 0.851 255 R HN 0.595 nan 8.270 nan 0.000 0.432 256 C N 1.106 120.417 119.300 0.018 0.000 2.376 256 C HA -0.182 4.276 4.460 -0.003 0.000 0.275 256 C C 2.493 177.493 174.990 0.018 0.000 1.200 256 C CA 1.063 60.092 59.018 0.018 0.000 1.756 256 C CB -0.708 27.044 27.740 0.020 0.000 2.050 256 C HN 0.485 nan 8.230 nan 0.000 0.460 257 K N 0.743 121.154 120.400 0.019 0.000 2.032 257 K HA -0.138 4.181 4.320 -0.003 0.000 0.209 257 K C 2.312 178.921 176.600 0.015 0.000 1.048 257 K CA 1.646 57.943 56.287 0.017 0.000 0.927 257 K CB -0.419 32.091 32.500 0.017 0.000 0.712 257 K HN 0.501 nan 8.250 nan 0.000 0.441 258 A N 1.292 124.121 122.820 0.015 0.000 1.917 258 A HA -0.187 4.131 4.320 -0.003 0.000 0.219 258 A C 2.008 179.601 177.584 0.014 0.000 1.182 258 A CA 1.780 53.825 52.037 0.014 0.000 0.633 258 A CB -0.526 18.482 19.000 0.013 0.000 0.819 258 A HN 0.254 nan 8.150 nan 0.000 0.448 259 M N -1.070 118.539 119.600 0.016 0.000 2.618 259 M HA 0.202 4.680 4.480 -0.003 0.000 0.240 259 M C 1.186 177.496 176.300 0.017 0.000 1.123 259 M CA 0.691 56.001 55.300 0.017 0.000 1.060 259 M CB 0.078 32.690 32.600 0.019 0.000 1.535 259 M HN 0.596 nan 8.290 nan 0.000 0.507 260 G N 2.298 111.108 108.800 0.015 0.000 2.225 260 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.264 260 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.264 260 G C -0.187 174.722 174.900 0.016 0.000 1.060 260 G CA -0.108 45.001 45.100 0.015 0.000 0.833 260 G HN 0.515 nan 8.290 nan 0.000 0.498 261 I N -0.343 120.237 120.570 0.017 0.000 2.493 261 I HA 0.422 4.590 4.170 -0.003 0.000 0.298 261 I C 0.268 176.395 176.117 0.017 0.000 0.998 261 I CA -0.928 60.383 61.300 0.018 0.000 1.137 261 I CB 1.591 39.602 38.000 0.018 0.000 1.310 261 I HN 0.018 nan 8.210 nan 0.000 0.445 262 E N 4.846 125.056 120.200 0.017 0.000 2.130 262 E HA 0.490 4.838 4.350 -0.003 0.000 0.284 262 E C -0.485 176.125 176.600 0.017 0.000 1.018 262 E CA -0.577 55.833 56.400 0.017 0.000 0.817 262 E CB 1.670 31.380 29.700 0.016 0.000 1.078 262 E HN 0.697 nan 8.360 nan 0.000 0.396 263 A N 1.903 124.734 122.820 0.018 0.000 2.371 263 A HA 0.521 4.839 4.320 -0.003 0.000 0.257 263 A C 1.286 178.879 177.584 0.016 0.000 1.089 263 A CA 0.506 52.553 52.037 0.017 0.000 0.794 263 A CB 0.261 19.271 19.000 0.017 0.000 1.029 263 A HN 0.801 nan 8.150 nan 0.000 0.488 264 G N 0.369 109.177 108.800 0.014 0.000 2.245 264 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.264 264 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.264 264 G C 0.449 175.359 174.900 0.017 0.000 0.985 264 G CA 0.952 46.061 45.100 0.014 0.000 0.625 264 G HN 1.008 nan 8.290 nan 0.000 0.536 265 K N 0.739 121.150 120.400 0.017 0.000 2.174 265 K HA 0.562 4.881 4.320 -0.003 0.000 0.275 265 K C 0.551 177.162 176.600 0.019 0.000 1.015 265 K CA -0.659 55.639 56.287 0.018 0.000 0.933 265 K CB 1.056 33.566 32.500 0.016 0.000 1.025 265 K HN 0.008 nan 8.250 nan 0.000 0.463 266 V N 5.802 125.728 119.914 0.020 0.000 2.521 266 V HA 0.081 4.199 4.120 -0.003 0.000 0.286 266 V C 0.108 176.214 176.094 0.020 0.000 1.034 266 V CA -0.181 62.132 62.300 0.022 0.000 1.045 266 V CB 0.499 32.336 31.823 0.022 0.000 0.974 266 V HN 0.625 nan 8.190 nan 0.000 0.480 267 L N 6.985 128.221 121.223 0.021 0.000 2.282 267 L HA 0.545 4.884 4.340 -0.003 0.000 0.288 267 L C 0.468 177.350 176.870 0.019 0.000 1.033 267 L CA -0.598 54.254 54.840 0.020 0.000 0.807 267 L CB 0.980 43.051 42.059 0.020 0.000 1.209 267 L HN 0.546 nan 8.230 nan 0.000 0.423 268 R N 1.693 122.204 120.500 0.018 0.000 2.583 268 R HA 0.180 4.518 4.340 -0.003 0.000 0.268 268 R C 0.992 177.302 176.300 0.017 0.000 1.101 268 R CA -0.795 55.314 56.100 0.016 0.000 1.180 268 R CB 0.427 30.735 30.300 0.014 0.000 1.128 268 R HN 0.469 nan 8.270 nan 0.000 0.568 269 L N 1.545 122.777 121.223 0.014 0.000 1.997 269 L HA -0.155 4.184 4.340 -0.003 0.000 0.216 269 L C 1.878 178.762 176.870 0.024 0.000 1.074 269 L CA 2.650 57.499 54.840 0.015 0.000 0.763 269 L CB -1.137 40.928 42.059 0.010 0.000 0.890 269 L HN 0.899 nan 8.230 nan 0.000 0.434 270 G N -1.897 106.917 108.800 0.022 0.000 2.625 270 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.214 270 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.214 270 G C 1.113 176.031 174.900 0.030 0.000 1.132 270 G CA 0.646 45.762 45.100 0.027 0.000 0.782 270 G HN 0.460 nan 8.290 nan 0.000 0.538 271 D N 0.069 120.486 120.400 0.028 0.000 2.317 271 D HA 0.059 4.697 4.640 -0.003 0.000 0.211 271 D C 2.294 178.619 176.300 0.041 0.000 0.966 271 D CA 0.639 54.657 54.000 0.030 0.000 0.876 271 D CB 0.209 41.023 40.800 0.024 0.000 0.927 271 D HN 0.379 nan 8.370 nan 0.000 0.519 272 M N -0.475 119.154 119.600 0.047 0.000 2.838 272 M HA 0.209 4.687 4.480 -0.003 0.000 0.251 272 M C 0.431 176.798 176.300 0.111 0.000 1.393 272 M CA 0.261 55.597 55.300 0.060 0.000 1.196 272 M CB 1.112 33.731 32.600 0.032 0.000 1.276 272 M HN -0.201 nan 8.290 nan 0.000 0.541 273 A N 0.563 123.447 122.820 0.107 0.000 2.323 273 A HA 0.520 4.838 4.320 -0.003 0.000 0.305 273 A C 0.305 177.947 177.584 0.097 0.000 1.275 273 A CA -0.621 51.516 52.037 0.165 0.000 0.804 273 A CB 0.467 19.558 19.000 0.151 0.000 1.152 273 A HN 0.347 nan 8.150 nan 0.000 0.487 274 R N 1.021 121.568 120.500 0.078 0.000 2.276 274 R HA 0.111 4.449 4.340 -0.003 0.000 0.196 274 R C 0.587 176.895 176.300 0.013 0.000 0.961 274 R CA 1.041 57.160 56.100 0.032 0.000 1.024 274 R CB 0.211 30.520 30.300 0.014 0.000 0.940 274 R HN 0.768 nan 8.270 nan 0.000 0.480 275 S N -1.308 114.399 115.700 0.012 0.000 2.638 275 S HA 0.216 4.684 4.470 -0.003 0.000 0.274 275 S C -0.380 174.231 174.600 0.019 0.000 1.157 275 S CA -1.012 57.190 58.200 0.003 0.000 0.826 275 S CB 1.992 65.179 63.200 -0.022 0.000 1.139 275 S HN -0.137 nan 8.310 nan 0.000 0.474 276 D N 0.860 121.269 120.400 0.016 0.000 2.347 276 D HA 0.058 4.697 4.640 -0.003 0.000 0.215 276 D C -0.236 176.082 176.300 0.031 0.000 0.976 276 D CA 0.484 54.500 54.000 0.026 0.000 0.884 276 D CB -0.258 40.554 40.800 0.021 0.000 0.915 276 D HN 0.470 nan 8.370 nan 0.000 0.526 277 N N 1.226 119.935 118.700 0.015 0.000 3.050 277 N HA 0.081 4.819 4.740 -0.003 0.000 0.289 277 N C -0.636 174.886 175.510 0.020 0.000 1.209 277 N CA 0.136 53.195 53.050 0.015 0.000 1.154 277 N CB 1.160 39.644 38.487 -0.005 0.000 1.444 277 N HN -0.088 nan 8.380 nan 0.000 0.529 278 V N 2.004 121.957 119.914 0.064 0.000 2.656 278 V HA 0.502 4.620 4.120 -0.003 0.000 0.307 278 V C 0.154 176.324 176.094 0.127 0.000 1.051 278 V CA -0.775 61.592 62.300 0.111 0.000 0.893 278 V CB 2.487 34.423 31.823 0.188 0.000 0.999 278 V HN 0.242 nan 8.190 nan 0.000 0.426 279 I N 4.580 125.222 120.570 0.120 0.000 2.378 279 I HA 0.476 4.645 4.170 -0.003 0.000 0.291 279 I C -1.077 175.128 176.117 0.147 0.000 0.992 279 I CA -0.402 60.980 61.300 0.138 0.000 1.154 279 I CB 1.613 39.710 38.000 0.162 0.000 1.315 279 I HN 0.570 nan 8.210 nan 0.000 0.448 280 F N 6.038 126.007 119.950 0.033 0.000 2.507 280 F HA 0.621 5.146 4.527 -0.003 0.000 0.325 280 F C -0.343 175.474 175.800 0.029 0.000 1.116 280 F CA -0.230 57.776 58.000 0.011 0.000 0.930 280 F CB 1.712 40.718 39.000 0.010 0.000 1.146 280 F HN 0.359 nan 8.300 nan 0.000 0.447 281 S N 4.591 119.909 115.700 -0.636 0.000 2.557 281 S HA 0.899 5.367 4.470 -0.003 0.000 0.291 281 S C -1.301 172.912 174.600 -0.645 0.000 1.116 281 S CA -0.279 57.684 58.200 -0.396 0.000 0.992 281 S CB 1.125 64.247 63.200 -0.130 0.000 1.028 281 S HN 1.111 nan 8.310 nan 0.000 0.484 282 A N 3.386 126.010 122.820 -0.326 0.000 2.422 282 A HA 0.799 5.118 4.320 -0.003 0.000 0.302 282 A C -0.591 176.967 177.584 -0.042 0.000 1.041 282 A CA -0.632 51.286 52.037 -0.199 0.000 0.708 282 A CB 1.814 20.787 19.000 -0.046 0.000 1.257 282 A HN 0.651 nan 8.150 nan 0.000 0.414 283 T N 1.272 115.808 114.554 -0.029 0.000 2.824 283 T HA 0.610 4.958 4.350 -0.003 0.000 0.282 283 T C 0.526 175.236 174.700 0.015 0.000 0.993 283 T CA 0.088 62.190 62.100 0.004 0.000 0.967 283 T CB 1.651 70.519 68.868 0.001 0.000 0.960 283 T HN 1.150 nan 8.240 nan 0.000 0.441 284 G N 1.575 110.389 108.800 0.023 0.000 2.441 284 G HA2 0.420 4.378 3.960 -0.003 0.000 0.243 284 G HA3 0.420 4.378 3.960 -0.003 0.000 0.243 284 G C 0.613 175.528 174.900 0.026 0.000 1.281 284 G CA -0.277 44.841 45.100 0.029 0.000 0.854 284 G HN 0.785 nan 8.290 nan 0.000 0.560 285 I N 0.568 121.170 120.570 0.052 0.000 2.900 285 I HA 0.116 4.284 4.170 -0.003 0.000 0.251 285 I C 1.524 177.714 176.117 0.121 0.000 1.102 285 I CA 0.822 62.179 61.300 0.095 0.000 1.457 285 I CB 0.083 38.155 38.000 0.120 0.000 1.285 285 I HN 0.556 nan 8.210 nan 0.000 0.459 286 T N -1.090 113.522 114.554 0.097 0.000 2.932 286 T HA 0.348 4.697 4.350 -0.003 0.000 0.289 286 T C -0.337 174.398 174.700 0.057 0.000 1.039 286 T CA -0.844 61.309 62.100 0.088 0.000 1.024 286 T CB 2.169 71.086 68.868 0.082 0.000 1.090 286 T HN -0.033 nan 8.240 nan 0.000 0.496 287 K N 0.311 120.739 120.400 0.047 0.000 2.448 287 K HA 0.471 4.789 4.320 -0.003 0.000 0.278 287 K C 0.356 176.977 176.600 0.035 0.000 1.009 287 K CA 0.107 56.415 56.287 0.035 0.000 0.995 287 K CB -0.264 32.253 32.500 0.028 0.000 0.917 287 K HN 0.894 nan 8.250 nan 0.000 0.481 288 G N 2.038 110.859 108.800 0.035 0.000 2.975 288 G HA2 0.093 4.051 3.960 -0.003 0.000 0.291 288 G HA3 0.093 4.051 3.960 -0.003 0.000 0.291 288 G C -0.440 174.481 174.900 0.035 0.000 1.334 288 G CA -0.513 44.608 45.100 0.035 0.000 0.843 288 G HN 0.626 nan 8.290 nan 0.000 0.548 289 D N -0.693 119.730 120.400 0.039 0.000 2.219 289 D HA -0.074 4.565 4.640 -0.003 0.000 0.205 289 D C 2.157 178.485 176.300 0.047 0.000 0.970 289 D CA 0.668 54.695 54.000 0.045 0.000 0.851 289 D CB 0.402 41.236 40.800 0.057 0.000 0.943 289 D HN 0.105 nan 8.370 nan 0.000 0.488 290 L N -0.801 120.452 121.223 0.051 0.000 2.286 290 L HA 0.250 4.588 4.340 -0.003 0.000 0.203 290 L C 0.272 177.174 176.870 0.054 0.000 1.068 290 L CA 0.815 55.688 54.840 0.055 0.000 0.811 290 L CB 0.348 42.449 42.059 0.069 0.000 0.989 290 L HN -0.162 nan 8.230 nan 0.000 0.467 291 L N -0.639 120.614 121.223 0.051 0.000 2.393 291 L HA 0.374 4.712 4.340 -0.003 0.000 0.260 291 L C -0.384 176.506 176.870 0.034 0.000 1.002 291 L CA -0.807 54.060 54.840 0.045 0.000 0.818 291 L CB 2.105 44.194 42.059 0.051 0.000 1.369 291 L HN -0.119 nan 8.230 nan 0.000 0.412 292 E N 0.289 120.504 120.200 0.025 0.000 2.404 292 E HA 0.302 4.650 4.350 -0.003 0.000 0.261 292 E C 0.091 176.698 176.600 0.012 0.000 1.074 292 E CA -0.029 56.380 56.400 0.016 0.000 0.917 292 E CB 0.834 30.538 29.700 0.007 0.000 0.965 292 E HN 0.710 nan 8.360 nan 0.000 0.433 293 G N 1.348 110.154 108.800 0.010 0.000 2.547 293 G HA2 0.351 4.309 3.960 -0.003 0.000 0.291 293 G HA3 0.351 4.309 3.960 -0.003 0.000 0.291 293 G C -0.135 174.734 174.900 -0.052 0.000 1.211 293 G CA -0.741 44.362 45.100 0.006 0.000 0.950 293 G HN 0.425 nan 8.290 nan 0.000 0.504 294 I N 0.802 121.294 120.570 -0.129 0.000 2.648 294 I HA 0.172 4.340 4.170 -0.003 0.000 0.284 294 I C 0.954 176.889 176.117 -0.303 0.000 1.153 294 I CA 0.291 61.392 61.300 -0.332 0.000 1.426 294 I CB 1.052 38.612 38.000 -0.734 0.000 1.381 294 I HN 0.505 nan 8.210 nan 0.000 0.571 295 S N 6.882 122.441 115.700 -0.236 0.000 2.600 295 S HA 0.779 5.247 4.470 -0.003 0.000 0.300 295 S C -0.595 173.911 174.600 -0.157 0.000 1.087 295 S CA -0.951 57.164 58.200 -0.141 0.000 0.965 295 S CB 2.399 65.560 63.200 -0.065 0.000 1.089 295 S HN 0.692 nan 8.310 nan 0.000 0.496 296 R N 0.328 120.795 120.500 -0.055 0.000 2.564 296 R HA 0.590 4.928 4.340 -0.003 0.000 0.284 296 R C -1.990 174.306 176.300 -0.006 0.000 1.031 296 R CA -0.547 55.533 56.100 -0.033 0.000 0.904 296 R CB 1.460 31.782 30.300 0.035 0.000 1.199 296 R HN 0.743 nan 8.270 nan 0.000 0.443 297 K N 3.296 123.681 120.400 -0.025 0.000 2.640 297 K HA 0.462 4.781 4.320 -0.003 0.000 0.245 297 K C 0.072 176.662 176.600 -0.016 0.000 0.962 297 K CA 0.508 56.786 56.287 -0.015 0.000 0.896 297 K CB 1.357 33.845 32.500 -0.021 0.000 1.147 297 K HN 0.794 nan 8.250 nan 0.000 0.445 298 G N 3.558 112.356 108.800 -0.003 0.000 2.565 298 G HA2 -0.372 3.586 3.960 -0.003 0.000 0.295 298 G HA3 -0.372 3.586 3.960 -0.003 0.000 0.295 298 G C 0.400 175.300 174.900 -0.000 0.000 1.165 298 G CA 0.306 45.406 45.100 0.002 0.000 0.977 298 G HN 0.615 nan 8.290 nan 0.000 0.546 299 N N 0.964 119.666 118.700 0.003 0.000 2.230 299 N HA 0.241 4.979 4.740 -0.003 0.000 0.202 299 N C 0.069 175.560 175.510 -0.032 0.000 1.119 299 N CA 0.172 53.227 53.050 0.009 0.000 0.851 299 N CB -0.061 38.454 38.487 0.046 0.000 0.990 299 N HN 0.478 nan 8.380 nan 0.000 0.497 300 I N 0.983 121.500 120.570 -0.088 0.000 2.354 300 I HA 0.429 4.597 4.170 -0.003 0.000 0.292 300 I C 0.024 176.055 176.117 -0.143 0.000 0.989 300 I CA -0.601 60.573 61.300 -0.210 0.000 1.188 300 I CB 1.920 39.734 38.000 -0.309 0.000 1.342 300 I HN -0.134 nan 8.210 nan 0.000 0.457 301 A N 3.773 126.519 122.820 -0.123 0.000 2.380 301 A HA 0.918 5.236 4.320 -0.003 0.000 0.315 301 A C -0.275 177.292 177.584 -0.028 0.000 1.101 301 A CA -0.527 51.456 52.037 -0.090 0.000 0.771 301 A CB 1.377 20.315 19.000 -0.103 0.000 1.287 301 A HN 0.667 nan 8.150 nan 0.000 0.436 302 T N -0.941 113.580 114.554 -0.055 0.000 2.863 302 T HA 0.794 5.142 4.350 -0.003 0.000 0.285 302 T C -0.209 174.494 174.700 0.004 0.000 1.009 302 T CA -0.054 62.033 62.100 -0.022 0.000 0.989 302 T CB 1.413 70.239 68.868 -0.069 0.000 1.004 302 T HN 1.342 nan 8.240 nan 0.000 0.455 303 T N -0.650 113.946 114.554 0.070 0.000 2.906 303 T HA 0.682 5.030 4.350 -0.003 0.000 0.295 303 T C -1.028 173.688 174.700 0.028 0.000 1.075 303 T CA -0.910 61.222 62.100 0.052 0.000 1.005 303 T CB 2.227 71.184 68.868 0.149 0.000 1.136 303 T HN 0.888 nan 8.240 nan 0.000 0.498 304 E N 0.384 120.595 120.200 0.018 0.000 2.210 304 E HA 0.542 4.890 4.350 -0.003 0.000 0.266 304 E C -1.287 175.332 176.600 0.033 0.000 0.883 304 E CA -0.708 55.705 56.400 0.021 0.000 0.761 304 E CB 1.660 31.370 29.700 0.017 0.000 1.156 304 E HN 0.720 nan 8.360 nan 0.000 0.412 305 T N 4.040 118.617 114.554 0.038 0.000 2.848 305 T HA 0.315 4.663 4.350 -0.003 0.000 0.285 305 T C -1.033 173.701 174.700 0.057 0.000 0.995 305 T CA -0.608 61.518 62.100 0.042 0.000 0.970 305 T CB 0.894 69.787 68.868 0.041 0.000 0.976 305 T HN 0.383 nan 8.240 nan 0.000 0.441 306 L N 4.519 125.790 121.223 0.080 0.000 2.264 306 L HA 0.742 5.081 4.340 -0.003 0.000 0.289 306 L C -1.306 175.653 176.870 0.147 0.000 1.044 306 L CA -0.652 54.262 54.840 0.123 0.000 0.807 306 L CB 0.695 42.861 42.059 0.179 0.000 1.192 306 L HN 0.539 nan 8.230 nan 0.000 0.425 307 L N 6.733 128.037 121.223 0.136 0.000 2.372 307 L HA 0.648 4.986 4.340 -0.003 0.000 0.274 307 L C -1.196 175.769 176.870 0.159 0.000 0.988 307 L CA 0.000 54.927 54.840 0.145 0.000 0.833 307 L CB 1.369 43.489 42.059 0.102 0.000 1.236 307 L HN 0.588 nan 8.230 nan 0.000 0.410 308 I N 4.858 125.556 120.570 0.213 0.000 2.498 308 I HA 0.533 4.701 4.170 -0.003 0.000 0.290 308 I C -0.419 175.793 176.117 0.160 0.000 1.032 308 I CA -0.653 60.749 61.300 0.170 0.000 1.073 308 I CB 1.865 39.963 38.000 0.163 0.000 1.251 308 I HN 0.502 nan 8.210 nan 0.000 0.426 309 R N 3.249 123.816 120.500 0.112 0.000 2.480 309 R HA 0.373 4.711 4.340 -0.003 0.000 0.306 309 R C 0.898 177.243 176.300 0.076 0.000 0.958 309 R CA -0.550 55.612 56.100 0.104 0.000 0.861 309 R CB 1.961 32.317 30.300 0.094 0.000 1.171 309 R HN 0.874 nan 8.270 nan 0.000 0.445 310 G N 2.056 110.900 108.800 0.074 0.000 2.422 310 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.218 310 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.218 310 G C 1.142 176.067 174.900 0.041 0.000 1.140 310 G CA 0.528 45.660 45.100 0.053 0.000 0.775 310 G HN 0.458 nan 8.290 nan 0.000 0.545 311 K N 0.559 120.985 120.400 0.044 0.000 2.002 311 K HA -0.044 4.275 4.320 -0.003 0.000 0.209 311 K C 2.062 178.680 176.600 0.030 0.000 1.048 311 K CA 1.210 57.517 56.287 0.033 0.000 0.930 311 K CB -0.189 32.332 32.500 0.035 0.000 0.714 311 K HN 0.474 nan 8.250 nan 0.000 0.438 315 I N 2.868 123.460 120.570 0.036 0.000 2.404 315 I HA 0.615 4.783 4.170 -0.003 0.000 0.293 315 I C 0.401 176.546 176.117 0.046 0.000 0.992 315 I CA -0.903 60.424 61.300 0.046 0.000 1.149 315 I CB 1.815 39.837 38.000 0.037 0.000 1.315 315 I HN 0.532 nan 8.210 nan 0.000 0.446 316 R N 5.374 125.909 120.500 0.058 0.000 2.562 316 R HA 0.632 4.971 4.340 -0.003 0.000 0.298 316 R C -0.893 175.440 176.300 0.055 0.000 0.961 316 R CA -0.930 55.200 56.100 0.050 0.000 0.881 316 R CB 2.199 32.529 30.300 0.050 0.000 1.159 316 R HN 0.495 nan 8.270 nan 0.000 0.450 317 R N 2.737 123.262 120.500 0.042 0.000 2.360 317 R HA 0.431 4.769 4.340 -0.003 0.000 0.318 317 R C -0.606 175.711 176.300 0.028 0.000 0.950 317 R CA -0.435 55.689 56.100 0.040 0.000 0.837 317 R CB 1.352 31.673 30.300 0.035 0.000 1.165 317 R HN 0.446 nan 8.270 nan 0.000 0.458 318 I N 4.069 124.656 120.570 0.028 0.000 2.328 318 I HA 0.156 4.324 4.170 -0.003 0.000 0.287 318 I C -0.164 175.956 176.117 0.004 0.000 1.012 318 I CA -0.797 60.512 61.300 0.015 0.000 1.195 318 I CB 1.506 39.518 38.000 0.020 0.000 1.350 318 I HN 0.297 nan 8.210 nan 0.000 0.464 319 Q N 5.511 125.305 119.800 -0.010 0.000 2.360 319 Q HA 0.410 4.748 4.340 -0.003 0.000 0.254 319 Q C -0.646 175.315 176.000 -0.065 0.000 0.975 319 Q CA -0.284 55.503 55.803 -0.027 0.000 0.912 319 Q CB 1.619 30.343 28.738 -0.024 0.000 1.212 319 Q HN 0.492 nan 8.270 nan 0.000 0.452 320 S N 2.603 118.239 115.700 -0.107 0.000 2.549 320 S HA 0.643 5.111 4.470 -0.003 0.000 0.297 320 S C 0.181 174.579 174.600 -0.336 0.000 1.115 320 S CA -0.645 57.403 58.200 -0.253 0.000 1.059 320 S CB 1.095 64.052 63.200 -0.404 0.000 1.046 320 S HN 0.448 nan 8.310 nan 0.000 0.506 321 I N 3.186 123.544 120.570 -0.354 0.000 2.362 321 I HA 0.327 4.495 4.170 -0.003 0.000 0.289 321 I C -0.418 175.449 176.117 -0.417 0.000 0.994 321 I CA -0.511 60.592 61.300 -0.327 0.000 1.158 321 I CB 0.976 38.844 38.000 -0.219 0.000 1.315 321 I HN 0.524 nan 8.210 nan 0.000 0.451 322 H N 6.106 125.056 119.070 -0.201 0.000 2.466 322 H HA 0.393 4.947 4.556 -0.003 0.000 0.338 322 H C -1.077 174.112 175.328 -0.232 0.000 1.091 322 H CA -0.410 55.568 56.048 -0.118 0.000 1.207 322 H CB 1.620 31.338 29.762 -0.073 0.000 1.466 322 H HN 0.413 nan 8.280 nan 0.000 0.493 323 Y N 0.000 120.357 120.300 0.095 0.000 2.660 323 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 323 Y CA 0.000 58.130 58.100 0.049 0.000 1.940 323 Y CB 0.000 38.474 38.460 0.024 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758