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 3bih_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 RLLARHDVKX XNEENRRIGE DATA SEQUENCE QELARCKAMG IEAGKVLRLG DMARSDNVIF SATGITKGDL LEGISRKGNI DATA SEQUENCE ATTETLLIRG KSRTIRRIQS IHYL 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 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 R N 1.498 122.019 120.500 0.036 0.000 2.148 2 R HA -0.044 4.294 4.340 -0.004 0.000 0.227 2 R C 2.355 178.702 176.300 0.078 0.000 1.103 2 R CA 1.804 57.945 56.100 0.069 0.000 0.983 2 R CB -0.176 30.179 30.300 0.090 0.000 0.874 2 R HN 0.886 nan 8.270 nan 0.000 0.451 3 R N 0.633 121.167 120.500 0.057 0.000 2.189 3 R HA -0.060 4.278 4.340 -0.004 0.000 0.223 3 R C 1.376 177.692 176.300 0.026 0.000 1.092 3 R CA 1.290 57.424 56.100 0.056 0.000 0.989 3 R CB -0.277 30.050 30.300 0.046 0.000 0.876 3 R HN 0.180 nan 8.270 nan 0.000 0.457 4 E N 0.878 121.079 120.200 0.003 0.000 2.333 4 E HA -0.072 4.275 4.350 -0.004 0.000 0.198 4 E C 1.516 178.070 176.600 -0.078 0.000 1.007 4 E CA 0.819 57.203 56.400 -0.028 0.000 0.845 4 E CB 0.039 29.722 29.700 -0.029 0.000 0.766 4 E HN 0.446 nan 8.360 nan 0.000 0.507 5 L N -0.351 120.809 121.223 -0.105 0.000 2.509 5 L HA 0.088 4.426 4.340 -0.004 0.000 0.222 5 L C 2.321 178.974 176.870 -0.361 0.000 1.123 5 L CA 0.048 54.699 54.840 -0.316 0.000 0.856 5 L CB -0.172 41.643 42.059 -0.407 0.000 0.985 5 L HN 0.115 nan 8.230 nan 0.000 0.456 6 A N 0.985 123.772 122.820 -0.056 0.000 1.892 6 A HA -0.279 4.039 4.320 -0.004 0.000 0.218 6 A C 2.209 179.806 177.584 0.022 0.000 1.188 6 A CA 1.962 54.052 52.037 0.089 0.000 0.631 6 A CB -0.593 18.467 19.000 0.100 0.000 0.822 6 A HN 0.314 nan 8.150 nan 0.000 0.447 7 I N -0.158 120.392 120.570 -0.033 0.000 2.208 7 I HA -0.243 3.925 4.170 -0.004 0.000 0.245 7 I C 2.263 178.339 176.117 -0.068 0.000 1.097 7 I CA 1.822 63.103 61.300 -0.032 0.000 1.363 7 I CB -0.188 37.791 38.000 -0.034 0.000 1.051 7 I HN 0.320 nan 8.210 nan 0.000 0.413 8 E N 0.079 120.166 120.200 -0.188 0.000 2.051 8 E HA -0.214 4.133 4.350 -0.004 0.000 0.192 8 E C 2.208 178.701 176.600 -0.178 0.000 0.991 8 E CA 1.485 57.736 56.400 -0.248 0.000 0.799 8 E CB -0.527 28.910 29.700 -0.438 0.000 0.748 8 E HN 0.480 nan 8.360 nan 0.000 0.449 9 F N 1.486 121.436 119.950 -0.000 0.000 2.234 9 F HA -0.128 4.397 4.527 -0.004 0.000 0.299 9 F C 2.709 178.496 175.800 -0.022 0.000 1.087 9 F CA 1.162 59.155 58.000 -0.013 0.000 1.340 9 F CB -1.070 37.923 39.000 -0.013 0.000 1.031 9 F HN -0.003 nan 8.300 nan 0.000 0.500 10 S N 0.368 116.151 115.700 0.138 0.000 2.402 10 S HA -0.159 4.309 4.470 -0.004 0.000 0.229 10 S C 2.022 176.661 174.600 0.065 0.000 1.021 10 S CA 0.684 58.931 58.200 0.080 0.000 0.974 10 S CB -0.545 62.694 63.200 0.065 0.000 0.800 10 S HN 0.384 nan 8.310 nan 0.000 0.484 11 R N 0.554 121.088 120.500 0.057 0.000 2.115 11 R HA 0.076 4.414 4.340 -0.004 0.000 0.230 11 R C 2.206 178.535 176.300 0.048 0.000 1.111 11 R CA 1.189 57.321 56.100 0.053 0.000 0.976 11 R CB -0.640 29.679 30.300 0.032 0.000 0.870 11 R HN 0.339 nan 8.270 nan 0.000 0.445 12 V N 0.906 120.859 119.914 0.064 0.000 2.307 12 V HA -0.236 3.882 4.120 -0.004 0.000 0.245 12 V C 2.555 178.667 176.094 0.031 0.000 1.045 12 V CA 2.355 64.693 62.300 0.062 0.000 1.024 12 V CB -0.623 31.271 31.823 0.119 0.000 0.651 12 V HN 0.548 nan 8.190 nan 0.000 0.449 13 T N -2.161 112.406 114.554 0.021 0.000 2.904 13 T HA -0.160 4.188 4.350 -0.004 0.000 0.267 13 T C 1.640 176.338 174.700 -0.003 0.000 1.059 13 T CA 1.413 63.507 62.100 -0.011 0.000 1.137 13 T CB -0.335 68.504 68.868 -0.049 0.000 0.879 13 T HN 0.545 nan 8.240 nan 0.000 0.467 14 E N 1.320 121.527 120.200 0.011 0.000 2.058 14 E HA -0.106 4.242 4.350 -0.004 0.000 0.194 14 E C 2.616 179.180 176.600 -0.059 0.000 0.997 14 E CA 1.538 57.933 56.400 -0.007 0.000 0.801 14 E CB -0.207 29.530 29.700 0.061 0.000 0.746 14 E HN 0.517 nan 8.360 nan 0.000 0.450 15 S N 0.633 116.315 115.700 -0.030 0.000 2.356 15 S HA -0.165 4.303 4.470 -0.004 0.000 0.223 15 S C 2.139 176.736 174.600 -0.005 0.000 1.032 15 S CA 0.951 59.133 58.200 -0.029 0.000 1.005 15 S CB -0.254 62.945 63.200 -0.002 0.000 0.867 15 S HN 0.395 nan 8.310 nan 0.000 0.449 16 A N 1.764 124.587 122.820 0.006 0.000 1.883 16 A HA 0.006 4.324 4.320 -0.004 0.000 0.217 16 A C 2.364 179.966 177.584 0.031 0.000 1.186 16 A CA 1.909 53.958 52.037 0.018 0.000 0.624 16 A CB -1.192 17.812 19.000 0.007 0.000 0.822 16 A HN 0.524 nan 8.150 nan 0.000 0.444 17 A N -0.334 122.495 122.820 0.015 0.000 1.858 17 A HA -0.044 4.274 4.320 -0.004 0.000 0.216 17 A C 2.174 179.792 177.584 0.057 0.000 1.190 17 A CA 1.513 53.568 52.037 0.030 0.000 0.617 17 A CB -0.717 18.284 19.000 0.001 0.000 0.827 17 A HN 0.469 nan 8.150 nan 0.000 0.443 18 L N -0.701 120.521 121.223 -0.002 0.000 2.079 18 L HA -0.247 4.090 4.340 -0.004 0.000 0.210 18 L C 3.035 179.970 176.870 0.107 0.000 1.081 18 L CA 1.154 56.004 54.840 0.016 0.000 0.752 18 L CB -0.457 41.538 42.059 -0.105 0.000 0.896 18 L HN 0.466 nan 8.230 nan 0.000 0.433 19 A N -0.113 122.763 122.820 0.093 0.000 1.929 19 A HA -0.049 4.269 4.320 -0.004 0.000 0.216 19 A C 2.385 180.106 177.584 0.228 0.000 1.176 19 A CA 1.449 53.572 52.037 0.143 0.000 0.628 19 A CB -1.029 18.040 19.000 0.115 0.000 0.816 19 A HN 0.428 nan 8.150 nan 0.000 0.444 20 G N -1.977 106.935 108.800 0.187 0.000 2.421 20 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.217 20 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.217 20 G C 1.470 176.502 174.900 0.221 0.000 1.143 20 G CA 1.080 46.307 45.100 0.211 0.000 0.784 20 G HN 0.567 nan 8.290 nan 0.000 0.541 21 Y N 1.466 121.803 120.300 0.061 0.000 2.274 21 Y HA -0.025 4.523 4.550 -0.004 0.000 0.290 21 Y C 2.635 178.516 175.900 -0.031 0.000 1.145 21 Y CA 1.650 59.759 58.100 0.015 0.000 1.203 21 Y CB -0.019 38.431 38.460 -0.016 0.000 0.984 21 Y HN 0.111 nan 8.280 nan 0.000 0.533 22 K N -1.120 119.211 120.400 -0.115 0.000 2.209 22 K HA -0.207 4.111 4.320 -0.004 0.000 0.204 22 K C 0.831 177.035 176.600 -0.659 0.000 1.048 22 K CA 1.690 57.733 56.287 -0.407 0.000 0.940 22 K CB -0.375 31.903 32.500 -0.370 0.000 0.729 22 K HN 0.439 nan 8.250 nan 0.000 0.451 23 W N 0.829 122.056 121.300 -0.121 0.000 3.239 23 W HA 0.197 4.856 4.660 -0.002 0.000 0.368 23 W C -0.086 176.366 176.519 -0.112 0.000 1.154 23 W CA -0.945 56.342 57.345 -0.096 0.000 1.860 23 W CB 0.086 29.516 29.460 -0.050 0.000 1.094 23 W HN -0.078 nan 8.180 nan 0.000 0.643 24 L N 1.482 122.657 121.223 -0.080 0.000 2.477 24 L HA 0.431 4.769 4.340 -0.004 0.000 0.272 24 L C 1.276 178.098 176.870 -0.080 0.000 1.157 24 L CA 1.357 56.147 54.840 -0.084 0.000 0.889 24 L CB 0.264 42.202 42.059 -0.201 0.000 1.158 24 L HN 0.333 nan 8.230 nan 0.000 0.473 25 G N 4.121 112.914 108.800 -0.012 0.000 2.136 25 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.242 25 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.242 25 G C 0.953 175.859 174.900 0.011 0.000 0.989 25 G CA 0.481 45.575 45.100 -0.010 0.000 0.682 25 G HN 0.684 nan 8.290 nan 0.000 0.522 26 R N 0.023 120.559 120.500 0.060 0.000 2.362 26 R HA 0.382 4.720 4.340 -0.004 0.000 0.227 26 R C 1.892 178.257 176.300 0.108 0.000 0.905 26 R CA 0.503 56.667 56.100 0.107 0.000 1.067 26 R CB 0.448 30.875 30.300 0.212 0.000 1.078 26 R HN 1.276 nan 8.270 nan 0.000 0.516 27 G N 2.184 111.028 108.800 0.074 0.000 2.153 27 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.252 27 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.252 27 G C -0.412 174.511 174.900 0.038 0.000 0.994 27 G CA 0.559 45.687 45.100 0.047 0.000 0.698 27 G HN 0.374 nan 8.290 nan 0.000 0.521 28 D N -0.390 120.039 120.400 0.048 0.000 2.420 28 D HA 0.441 5.079 4.640 -0.004 0.000 0.255 28 D C 1.294 177.562 176.300 -0.054 0.000 1.185 28 D CA -0.648 53.342 54.000 -0.016 0.000 0.904 28 D CB 0.590 41.363 40.800 -0.046 0.000 1.102 28 D HN 0.168 nan 8.370 nan 0.000 0.534 29 K N 1.502 121.875 120.400 -0.046 0.000 2.057 29 K HA -0.064 4.254 4.320 -0.004 0.000 0.207 29 K C 1.436 177.983 176.600 -0.089 0.000 1.049 29 K CA 1.156 57.416 56.287 -0.046 0.000 0.931 29 K CB 0.222 32.704 32.500 -0.030 0.000 0.714 29 K HN 0.408 nan 8.250 nan 0.000 0.440 30 N N -0.615 118.018 118.700 -0.111 0.000 2.142 30 N HA -0.110 4.628 4.740 -0.004 0.000 0.186 30 N C 1.521 176.899 175.510 -0.220 0.000 1.023 30 N CA 1.388 54.358 53.050 -0.134 0.000 0.852 30 N CB 0.029 38.450 38.487 -0.111 0.000 0.998 30 N HN 0.092 nan 8.380 nan 0.000 0.424 31 T N 0.527 114.876 114.554 -0.342 0.000 2.821 31 T HA -0.021 4.327 4.350 -0.004 0.000 0.267 31 T C 2.038 176.296 174.700 -0.737 0.000 1.046 31 T CA 0.998 62.723 62.100 -0.624 0.000 1.139 31 T CB -0.199 68.080 68.868 -0.982 0.000 0.871 31 T HN 0.293 nan 8.240 nan 0.000 0.454 32 A N 1.820 124.350 122.820 -0.484 0.000 1.873 32 A HA -0.140 4.177 4.320 -0.004 0.000 0.215 32 A C 2.177 179.695 177.584 -0.110 0.000 1.186 32 A CA 1.630 53.543 52.037 -0.207 0.000 0.616 32 A CB -0.738 18.279 19.000 0.027 0.000 0.823 32 A HN 0.307 nan 8.150 nan 0.000 0.442 33 D N -0.315 120.022 120.400 -0.105 0.000 2.103 33 D HA -0.126 4.512 4.640 -0.004 0.000 0.190 33 D C 2.153 178.410 176.300 -0.072 0.000 0.997 33 D CA 1.765 55.726 54.000 -0.066 0.000 0.833 33 D CB -0.787 39.975 40.800 -0.063 0.000 0.961 33 D HN 0.364 nan 8.370 nan 0.000 0.447 34 G N 0.510 109.240 108.800 -0.117 0.000 2.505 34 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.220 34 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.220 34 G C 1.689 176.546 174.900 -0.071 0.000 1.145 34 G CA 1.747 46.786 45.100 -0.101 0.000 0.761 34 G HN 0.446 nan 8.290 nan 0.000 0.571 35 A N 0.895 123.661 122.820 -0.090 0.000 1.898 35 A HA 0.330 4.648 4.320 -0.004 0.000 0.216 35 A C 2.792 180.404 177.584 0.047 0.000 1.181 35 A CA 2.251 54.300 52.037 0.020 0.000 0.620 35 A CB -0.667 18.411 19.000 0.130 0.000 0.819 35 A HN 0.814 nan 8.150 nan 0.000 0.442 36 A N -0.810 122.029 122.820 0.032 0.000 1.930 36 A HA 0.146 4.464 4.320 -0.004 0.000 0.215 36 A C 2.201 179.794 177.584 0.015 0.000 1.176 36 A CA 1.420 53.478 52.037 0.035 0.000 0.632 36 A CB -0.717 18.303 19.000 0.034 0.000 0.819 36 A HN 0.306 nan 8.150 nan 0.000 0.445 37 V N 1.125 121.040 119.914 0.001 0.000 2.261 37 V HA -0.270 3.848 4.120 -0.004 0.000 0.246 37 V C 2.346 178.442 176.094 0.003 0.000 1.047 37 V CA 2.134 64.431 62.300 -0.003 0.000 1.015 37 V CB -0.972 30.845 31.823 -0.010 0.000 0.642 37 V HN 0.544 nan 8.190 nan 0.000 0.446 38 N N 0.807 119.511 118.700 0.006 0.000 2.037 38 N HA -0.217 4.521 4.740 -0.004 0.000 0.196 38 N C 1.864 177.386 175.510 0.020 0.000 1.034 38 N CA 2.096 55.154 53.050 0.014 0.000 0.861 38 N CB -0.672 37.827 38.487 0.019 0.000 1.039 38 N HN 0.508 nan 8.380 nan 0.000 0.427 39 A N 1.047 123.883 122.820 0.027 0.000 1.930 39 A HA -0.066 4.251 4.320 -0.004 0.000 0.217 39 A C 2.301 179.898 177.584 0.021 0.000 1.175 39 A CA 1.376 53.430 52.037 0.028 0.000 0.627 39 A CB -0.508 18.513 19.000 0.035 0.000 0.815 39 A HN 0.334 nan 8.150 nan 0.000 0.443 40 M N -0.928 118.681 119.600 0.015 0.000 2.086 40 M HA -0.155 4.323 4.480 -0.004 0.000 0.261 40 M C 2.335 178.642 176.300 0.013 0.000 1.067 40 M CA 1.996 57.303 55.300 0.012 0.000 1.116 40 M CB -0.174 32.426 32.600 0.000 0.000 1.348 40 M HN 0.453 nan 8.290 nan 0.000 0.407 41 R N 0.524 121.027 120.500 0.005 0.000 2.070 41 R HA -0.151 4.187 4.340 -0.004 0.000 0.233 41 R C 2.047 178.353 176.300 0.010 0.000 1.137 41 R CA 2.222 58.322 56.100 0.000 0.000 0.945 41 R CB -0.567 29.729 30.300 -0.006 0.000 0.845 41 R HN 0.479 nan 8.270 nan 0.000 0.430 42 I N 0.689 121.268 120.570 0.015 0.000 2.113 42 I HA -0.386 3.782 4.170 -0.004 0.000 0.242 42 I C 2.447 178.576 176.117 0.020 0.000 1.064 42 I CA 1.430 62.741 61.300 0.018 0.000 1.320 42 I CB -0.278 37.734 38.000 0.020 0.000 1.028 42 I HN 0.293 nan 8.210 nan 0.000 0.406 43 M N -0.105 119.509 119.600 0.024 0.000 2.132 43 M HA -0.154 4.324 4.480 -0.004 0.000 0.263 43 M C 2.458 178.782 176.300 0.040 0.000 1.065 43 M CA 1.778 57.095 55.300 0.029 0.000 1.122 43 M CB -1.101 31.518 32.600 0.032 0.000 1.365 43 M HN 0.264 nan 8.290 nan 0.000 0.411 44 L N 0.329 121.582 121.223 0.050 0.000 2.083 44 L HA -0.227 4.111 4.340 -0.004 0.000 0.209 44 L C 1.854 178.755 176.870 0.052 0.000 1.083 44 L CA 0.883 55.769 54.840 0.075 0.000 0.752 44 L CB -0.715 41.382 42.059 0.062 0.000 0.899 44 L HN 0.325 nan 8.230 nan 0.000 0.433 45 N N -0.117 118.600 118.700 0.029 0.000 2.573 45 N HA -0.144 4.594 4.740 -0.004 0.000 0.187 45 N C 1.287 176.806 175.510 0.016 0.000 1.107 45 N CA 0.804 53.865 53.050 0.019 0.000 0.918 45 N CB 0.006 38.500 38.487 0.012 0.000 0.966 45 N HN 0.513 nan 8.380 nan 0.000 0.448 46 Q N -0.484 119.325 119.800 0.015 0.000 2.282 46 Q HA 0.207 4.545 4.340 -0.004 0.000 0.206 46 Q C -0.358 175.637 176.000 -0.008 0.000 0.878 46 Q CA -0.051 55.755 55.803 0.004 0.000 0.944 46 Q CB 1.190 29.930 28.738 0.002 0.000 1.100 46 Q HN 0.010 nan 8.270 nan 0.000 0.509 47 V N 1.619 121.533 119.914 0.001 0.000 2.567 47 V HA 0.097 4.214 4.120 -0.004 0.000 0.289 47 V C 0.113 176.204 176.094 -0.004 0.000 1.049 47 V CA -0.568 61.716 62.300 -0.027 0.000 0.969 47 V CB 1.438 33.256 31.823 -0.008 0.000 0.995 47 V HN 0.258 nan 8.190 nan 0.000 0.471 48 N N 5.014 123.696 118.700 -0.030 0.000 2.819 48 N HA 0.394 5.132 4.740 -0.004 0.000 0.284 48 N C -0.470 175.052 175.510 0.020 0.000 1.196 48 N CA -0.088 52.957 53.050 -0.008 0.000 1.114 48 N CB -0.134 38.338 38.487 -0.024 0.000 1.437 48 N HN 0.674 nan 8.380 nan 0.000 0.518 49 I N -3.041 117.558 120.570 0.049 0.000 3.095 49 I HA 0.467 4.635 4.170 -0.004 0.000 0.310 49 I C -1.214 174.929 176.117 0.044 0.000 1.196 49 I CA -1.203 60.140 61.300 0.071 0.000 0.985 49 I CB 2.253 40.343 38.000 0.151 0.000 1.250 49 I HN -0.146 nan 8.210 nan 0.000 0.446 50 D N 2.818 123.237 120.400 0.031 0.000 2.540 50 D HA 0.443 5.081 4.640 -0.004 0.000 0.251 50 D C 0.054 176.358 176.300 0.006 0.000 1.159 50 D CA -0.039 53.970 54.000 0.015 0.000 0.974 50 D CB 0.686 41.490 40.800 0.007 0.000 0.996 50 D HN 0.891 nan 8.370 nan 0.000 0.512 51 G N 1.414 110.219 108.800 0.009 0.000 2.415 51 G HA2 0.466 4.424 3.960 -0.004 0.000 0.269 51 G HA3 0.466 4.424 3.960 -0.004 0.000 0.269 51 G C -0.121 174.763 174.900 -0.027 0.000 1.209 51 G CA -0.330 44.764 45.100 -0.009 0.000 0.835 51 G HN 0.310 nan 8.290 nan 0.000 0.534 52 T N 2.579 117.111 114.554 -0.037 0.000 2.829 52 T HA 0.335 4.683 4.350 -0.004 0.000 0.280 52 T C 0.163 174.840 174.700 -0.038 0.000 0.999 52 T CA -0.461 61.615 62.100 -0.040 0.000 0.983 52 T CB 1.437 70.287 68.868 -0.029 0.000 0.968 52 T HN 0.227 nan 8.240 nan 0.000 0.446 53 I N 4.095 124.628 120.570 -0.062 0.000 2.436 53 I HA 0.102 4.269 4.170 -0.004 0.000 0.289 53 I C 1.062 177.176 176.117 -0.004 0.000 1.083 53 I CA 0.225 61.495 61.300 -0.049 0.000 1.372 53 I CB 0.793 38.722 38.000 -0.119 0.000 1.408 53 I HN 0.493 nan 8.210 nan 0.000 0.516 54 V N 7.859 127.803 119.914 0.049 0.000 3.048 54 V HA 0.209 4.327 4.120 -0.004 0.000 0.241 54 V C 0.656 176.796 176.094 0.076 0.000 1.129 54 V CA 0.744 63.094 62.300 0.084 0.000 1.128 54 V CB 0.531 32.449 31.823 0.158 0.000 0.849 54 V HN 0.498 nan 8.190 nan 0.000 0.475 55 I N -0.105 120.504 120.570 0.065 0.000 2.447 55 I HA 0.700 4.867 4.170 -0.004 0.000 0.287 55 I C 0.329 176.443 176.117 -0.004 0.000 1.023 55 I CA 0.136 61.444 61.300 0.015 0.000 1.083 55 I CB 1.740 39.724 38.000 -0.027 0.000 1.245 55 I HN 0.180 nan 8.210 nan 0.000 0.434 56 G N 3.786 112.582 108.800 -0.007 0.000 2.677 56 G HA2 0.228 4.186 3.960 -0.004 0.000 0.283 56 G HA3 0.228 4.186 3.960 -0.004 0.000 0.283 56 G C 0.016 174.914 174.900 -0.003 0.000 1.221 56 G CA -0.218 44.874 45.100 -0.013 0.000 0.851 56 G HN 0.354 nan 8.290 nan 0.000 0.504 57 E N 0.031 120.235 120.200 0.007 0.000 2.358 57 E HA 0.274 4.622 4.350 -0.004 0.000 0.195 57 E C 1.111 177.724 176.600 0.022 0.000 1.010 57 E CA 1.150 57.558 56.400 0.013 0.000 0.856 57 E CB 0.527 30.239 29.700 0.020 0.000 0.795 57 E HN 1.052 nan 8.360 nan 0.000 0.504 58 G N 0.448 109.273 108.800 0.042 0.000 2.369 58 G HA2 -0.030 3.928 3.960 -0.004 0.000 0.293 58 G HA3 -0.030 3.928 3.960 -0.004 0.000 0.293 58 G C -1.216 173.732 174.900 0.080 0.000 1.301 58 G CA -0.928 44.196 45.100 0.040 0.000 0.913 58 G HN -0.113 nan 8.290 nan 0.000 0.540 59 E N -0.433 119.798 120.200 0.052 0.000 2.392 59 E HA 0.231 4.579 4.350 -0.004 0.000 0.259 59 E C 1.626 178.239 176.600 0.021 0.000 1.108 59 E CA -0.406 56.026 56.400 0.054 0.000 0.916 59 E CB 1.782 31.489 29.700 0.013 0.000 0.989 59 E HN 0.548 nan 8.360 nan 0.000 0.432 60 I N 1.470 121.997 120.570 -0.073 0.000 2.315 60 I HA -0.343 3.825 4.170 -0.004 0.000 0.251 60 I C 1.874 177.874 176.117 -0.195 0.000 1.125 60 I CA 1.879 62.978 61.300 -0.334 0.000 1.392 60 I CB 0.045 37.609 38.000 -0.727 0.000 1.065 60 I HN 0.579 nan 8.210 nan 0.000 0.424 61 A N -0.216 122.533 122.820 -0.118 0.000 1.972 61 A HA -0.224 4.094 4.320 -0.004 0.000 0.219 61 A C 2.063 179.614 177.584 -0.055 0.000 1.169 61 A CA 2.035 54.024 52.037 -0.081 0.000 0.635 61 A CB -0.426 18.540 19.000 -0.058 0.000 0.810 61 A HN 0.538 nan 8.150 nan 0.000 0.446 62 E N -1.309 118.869 120.200 -0.037 0.000 2.340 62 E HA 0.397 4.745 4.350 -0.004 0.000 0.198 62 E C 0.425 177.021 176.600 -0.007 0.000 0.961 62 E CA 0.759 57.147 56.400 -0.021 0.000 0.905 62 E CB 0.449 30.141 29.700 -0.014 0.000 0.884 62 E HN 0.442 nan 8.360 nan 0.000 0.491 63 A N 1.128 123.956 122.820 0.013 0.000 2.409 63 A HA 0.371 4.689 4.320 -0.004 0.000 0.300 63 A C -2.113 175.529 177.584 0.096 0.000 1.273 63 A CA -1.335 50.736 52.037 0.057 0.000 0.774 63 A CB 0.671 19.726 19.000 0.091 0.000 1.144 63 A HN -0.094 nan 8.150 nan 0.000 0.472 64 P HA -0.066 nan 4.420 nan 0.000 0.222 64 P C 0.281 177.717 177.300 0.227 0.000 1.147 64 P CA 1.184 64.330 63.100 0.077 0.000 0.790 64 P CB 0.080 31.796 31.700 0.027 0.000 0.780 65 M N -1.010 118.701 119.600 0.185 0.000 2.591 65 M HA 0.329 4.807 4.480 -0.004 0.000 0.306 65 M C 0.184 176.532 176.300 0.079 0.000 1.190 65 M CA -0.933 54.456 55.300 0.148 0.000 0.889 65 M CB 2.306 34.944 32.600 0.064 0.000 1.728 65 M HN -0.383 nan 8.290 nan 0.000 0.458 66 L N 1.389 122.578 121.223 -0.056 0.000 3.739 66 L HA -0.264 4.074 4.340 -0.004 0.000 0.442 66 L C -0.713 176.106 176.870 -0.087 0.000 1.241 66 L CA 0.146 54.910 54.840 -0.127 0.000 0.819 66 L CB -2.411 39.612 42.059 -0.060 0.000 1.679 66 L HN 0.700 nan 8.230 nan 0.000 0.889 67 Y N -1.812 118.487 120.300 -0.003 0.000 2.298 67 Y HA 0.664 5.213 4.550 -0.001 0.000 0.329 67 Y C 0.786 176.687 175.900 0.001 0.000 1.293 67 Y CA -1.600 56.498 58.100 -0.004 0.000 1.388 67 Y CB 0.398 38.855 38.460 -0.005 0.000 1.309 67 Y HN -0.038 nan 8.280 nan 0.000 0.544 68 I N 2.039 122.716 120.570 0.179 0.000 2.556 68 I HA 0.273 4.441 4.170 -0.004 0.000 0.284 68 I C 1.173 177.376 176.117 0.144 0.000 1.114 68 I CA 1.383 62.740 61.300 0.094 0.000 1.418 68 I CB 0.517 38.568 38.000 0.085 0.000 1.394 68 I HN 1.056 nan 8.210 nan 0.000 0.552 69 G N 3.942 112.769 108.800 0.045 0.000 2.213 69 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.236 69 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.236 69 G C 0.299 175.191 174.900 -0.012 0.000 0.991 69 G CA -0.151 44.987 45.100 0.063 0.000 0.629 69 G HN 0.621 nan 8.290 nan 0.000 0.517 70 E N 1.320 121.351 120.200 -0.282 0.000 2.414 70 E HA 0.335 4.683 4.350 -0.004 0.000 0.263 70 E C 0.087 176.560 176.600 -0.212 0.000 1.000 70 E CA -0.207 55.902 56.400 -0.485 0.000 0.914 70 E CB 0.343 29.404 29.700 -1.065 0.000 0.948 70 E HN 0.065 nan 8.360 nan 0.000 0.444 71 K N 2.965 123.295 120.400 -0.116 0.000 2.205 71 K HA 0.280 4.598 4.320 -0.004 0.000 0.279 71 K C -0.340 176.224 176.600 -0.061 0.000 1.027 71 K CA -0.449 55.802 56.287 -0.059 0.000 0.932 71 K CB 1.241 33.731 32.500 -0.016 0.000 1.032 71 K HN 0.409 nan 8.250 nan 0.000 0.466 72 V N -2.246 117.645 119.914 -0.039 0.000 3.114 72 V HA 0.940 5.058 4.120 -0.004 0.000 0.308 72 V C 0.028 176.127 176.094 0.007 0.000 1.168 72 V CA -0.285 62.002 62.300 -0.022 0.000 1.015 72 V CB 1.483 33.287 31.823 -0.031 0.000 1.050 72 V HN 0.960 nan 8.190 nan 0.000 0.433 73 G N 1.791 110.603 108.800 0.021 0.000 2.612 73 G HA2 0.130 4.088 3.960 -0.004 0.000 0.686 73 G HA3 0.130 4.088 3.960 -0.004 0.000 0.686 73 G C 0.404 175.315 174.900 0.019 0.000 1.274 73 G CA 0.382 45.502 45.100 0.033 0.000 0.849 73 G HN 2.370 nan 8.290 nan 0.000 0.595 74 T N -2.054 112.510 114.554 0.017 0.000 3.072 74 T HA 0.384 4.732 4.350 -0.004 0.000 0.266 74 T C 2.533 177.239 174.700 0.010 0.000 1.127 74 T CA 1.986 64.093 62.100 0.010 0.000 1.107 74 T CB -0.030 68.841 68.868 0.005 0.000 0.910 74 T HN 2.820 nan 8.240 nan 0.000 0.513 75 G N 1.715 110.522 108.800 0.013 0.000 2.225 75 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.254 75 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.254 75 G C 0.372 175.277 174.900 0.009 0.000 0.988 75 G CA -0.005 45.101 45.100 0.010 0.000 0.625 75 G HN 0.711 nan 8.290 nan 0.000 0.527 76 R N 0.754 121.259 120.500 0.008 0.000 2.649 76 R HA 0.513 4.851 4.340 -0.004 0.000 0.270 76 R C 1.246 177.553 176.300 0.010 0.000 1.105 76 R CA 0.243 56.346 56.100 0.006 0.000 1.193 76 R CB 0.017 30.318 30.300 0.002 0.000 1.120 76 R HN 1.537 nan 8.270 nan 0.000 0.561 77 G N 0.982 109.787 108.800 0.009 0.000 2.698 77 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.233 77 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.233 77 G C -0.977 173.933 174.900 0.017 0.000 1.352 77 G CA -0.330 44.779 45.100 0.014 0.000 0.879 77 G HN 0.616 nan 8.290 nan 0.000 0.567 78 D N 0.927 121.342 120.400 0.023 0.000 2.341 78 D HA 0.539 5.177 4.640 -0.004 0.000 0.245 78 D C 0.944 177.250 176.300 0.010 0.000 1.106 78 D CA 0.789 54.798 54.000 0.015 0.000 0.905 78 D CB 1.202 42.013 40.800 0.018 0.000 1.202 78 D HN 0.997 nan 8.370 nan 0.000 0.426 79 A N 1.437 124.255 122.820 -0.004 0.000 2.491 79 A HA 0.415 4.732 4.320 -0.004 0.000 0.261 79 A C 0.167 177.730 177.584 -0.034 0.000 1.101 79 A CA -0.262 51.765 52.037 -0.016 0.000 0.772 79 A CB -0.144 18.844 19.000 -0.021 0.000 1.043 79 A HN 0.380 nan 8.150 nan 0.000 0.501 80 V N 0.362 120.250 119.914 -0.043 0.000 2.925 80 V HA 0.605 4.723 4.120 -0.004 0.000 0.311 80 V C -0.838 175.183 176.094 -0.122 0.000 1.104 80 V CA -1.248 61.001 62.300 -0.085 0.000 0.954 80 V CB 1.922 33.714 31.823 -0.053 0.000 1.022 80 V HN 0.659 nan 8.190 nan 0.000 0.427 81 D N 3.309 123.570 120.400 -0.232 0.000 2.350 81 D HA 0.565 5.203 4.640 -0.004 0.000 0.249 81 D C -0.366 175.851 176.300 -0.138 0.000 1.119 81 D CA 0.118 53.963 54.000 -0.257 0.000 0.886 81 D CB 1.165 41.608 40.800 -0.594 0.000 1.195 81 D HN 0.508 nan 8.370 nan 0.000 0.437 82 I N 1.484 122.071 120.570 0.029 0.000 2.465 82 I HA 0.488 4.655 4.170 -0.004 0.000 0.291 82 I C -0.222 176.008 176.117 0.188 0.000 1.014 82 I CA -0.961 60.392 61.300 0.089 0.000 1.093 82 I CB 1.249 39.241 38.000 -0.012 0.000 1.267 82 I HN 0.280 nan 8.210 nan 0.000 0.431 83 A N 6.785 129.717 122.820 0.187 0.000 2.303 83 A HA 0.764 5.082 4.320 -0.004 0.000 0.320 83 A C -0.478 177.078 177.584 -0.047 0.000 1.192 83 A CA -0.530 51.516 52.037 0.016 0.000 0.821 83 A CB 1.261 20.146 19.000 -0.191 0.000 1.188 83 A HN 0.581 nan 8.150 nan 0.000 0.492 84 V N -0.086 119.800 119.914 -0.047 0.000 2.540 84 V HA 0.764 4.882 4.120 -0.004 0.000 0.302 84 V C -1.084 174.980 176.094 -0.050 0.000 1.035 84 V CA -0.667 61.598 62.300 -0.058 0.000 0.873 84 V CB 1.925 33.720 31.823 -0.046 0.000 0.992 84 V HN 0.716 nan 8.190 nan 0.000 0.428 85 D N 4.778 125.145 120.400 -0.055 0.000 2.400 85 D HA 0.498 5.136 4.640 -0.004 0.000 0.272 85 D C -2.039 174.242 176.300 -0.031 0.000 1.220 85 D CA -1.857 52.122 54.000 -0.035 0.000 0.897 85 D CB 2.329 43.114 40.800 -0.025 0.000 1.134 85 D HN 0.316 nan 8.370 nan 0.000 0.507 86 P HA -0.005 nan 4.420 nan 0.000 0.215 86 P C 0.080 177.379 177.300 -0.002 0.000 1.153 86 P CA 1.060 64.150 63.100 -0.015 0.000 0.853 86 P CB 0.383 32.077 31.700 -0.010 0.000 0.788 87 I N -1.120 119.451 120.570 0.002 0.000 2.468 87 I HA 0.223 4.391 4.170 -0.004 0.000 0.285 87 I C -0.188 175.936 176.117 0.012 0.000 1.039 87 I CA -1.049 60.259 61.300 0.014 0.000 1.074 87 I CB 2.097 40.111 38.000 0.024 0.000 1.228 87 I HN -0.264 nan 8.210 nan 0.000 0.436 88 E N 5.782 125.992 120.200 0.017 0.000 2.052 88 E HA 0.523 4.871 4.350 -0.004 0.000 0.283 88 E C 0.469 177.087 176.600 0.030 0.000 1.071 88 E CA -0.014 56.400 56.400 0.023 0.000 0.851 88 E CB 0.533 30.252 29.700 0.032 0.000 1.066 88 E HN 0.783 nan 8.360 nan 0.000 0.396 89 G N 3.440 112.255 108.800 0.026 0.000 2.455 89 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.169 89 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.169 89 G C 0.773 175.691 174.900 0.029 0.000 1.074 89 G CA -0.001 45.117 45.100 0.030 0.000 0.796 89 G HN 0.520 nan 8.290 nan 0.000 0.489 90 T N -0.151 114.415 114.554 0.020 0.000 2.777 90 T HA -0.083 4.264 4.350 -0.004 0.000 0.266 90 T C 2.399 177.109 174.700 0.018 0.000 1.040 90 T CA 1.654 63.764 62.100 0.017 0.000 1.141 90 T CB -0.081 68.787 68.868 0.001 0.000 0.868 90 T HN 0.567 nan 8.240 nan 0.000 0.444 91 R N 1.126 121.635 120.500 0.015 0.000 2.083 91 R HA -0.111 4.227 4.340 -0.004 0.000 0.237 91 R C 2.501 178.814 176.300 0.022 0.000 1.137 91 R CA 1.734 57.843 56.100 0.015 0.000 0.951 91 R CB -0.310 29.998 30.300 0.013 0.000 0.851 91 R HN 0.433 nan 8.270 nan 0.000 0.434 92 M N -0.710 118.906 119.600 0.026 0.000 2.229 92 M HA -0.031 4.447 4.480 -0.004 0.000 0.264 92 M C 1.833 178.156 176.300 0.039 0.000 1.063 92 M CA 1.739 57.057 55.300 0.030 0.000 1.114 92 M CB -0.823 31.796 32.600 0.032 0.000 1.387 92 M HN 0.015 nan 8.290 nan 0.000 0.420 93 T N 2.129 116.711 114.554 0.046 0.000 2.684 93 T HA -0.077 4.271 4.350 -0.004 0.000 0.267 93 T C 2.192 176.927 174.700 0.057 0.000 1.036 93 T CA 2.034 64.170 62.100 0.060 0.000 1.148 93 T CB -0.443 68.470 68.868 0.075 0.000 0.863 93 T HN 0.582 nan 8.240 nan 0.000 0.436 94 A N 1.067 123.917 122.820 0.050 0.000 1.972 94 A HA 0.016 4.334 4.320 -0.004 0.000 0.219 94 A C 2.160 179.767 177.584 0.037 0.000 1.169 94 A CA 1.381 53.447 52.037 0.050 0.000 0.635 94 A CB -0.592 18.426 19.000 0.031 0.000 0.810 94 A HN 0.504 nan 8.150 nan 0.000 0.446 95 M N -1.254 118.363 119.600 0.029 0.000 2.428 95 M HA 0.196 4.674 4.480 -0.004 0.000 0.239 95 M C 1.123 177.434 176.300 0.019 0.000 1.121 95 M CA 0.577 55.890 55.300 0.021 0.000 1.019 95 M CB 0.309 32.919 32.600 0.018 0.000 1.485 95 M HN 0.559 nan 8.290 nan 0.000 0.484 96 G N 2.322 111.135 108.800 0.022 0.000 2.295 96 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.287 96 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.287 96 G C -0.302 174.613 174.900 0.026 0.000 1.055 96 G CA 0.190 45.302 45.100 0.020 0.000 0.922 96 G HN 0.518 nan 8.290 nan 0.000 0.503 97 Q N -0.789 119.029 119.800 0.030 0.000 2.240 97 Q HA 0.757 5.095 4.340 -0.004 0.000 0.260 97 Q C 0.719 176.739 176.000 0.035 0.000 1.018 97 Q CA -0.446 55.373 55.803 0.028 0.000 0.898 97 Q CB 1.619 30.370 28.738 0.023 0.000 1.301 97 Q HN 0.727 nan 8.270 nan 0.000 0.469 98 A N 1.231 124.068 122.820 0.029 0.000 2.409 98 A HA 0.077 4.395 4.320 -0.004 0.000 0.246 98 A C 0.355 177.959 177.584 0.034 0.000 1.099 98 A CA 0.050 52.105 52.037 0.030 0.000 0.789 98 A CB -0.027 18.985 19.000 0.020 0.000 1.053 98 A HN 0.961 nan 8.150 nan 0.000 0.503 99 N N -2.299 116.423 118.700 0.037 0.000 2.782 99 N HA -0.173 4.565 4.740 -0.004 0.000 0.251 99 N C 0.058 175.594 175.510 0.043 0.000 1.101 99 N CA 1.025 54.099 53.050 0.039 0.000 0.764 99 N CB -1.590 36.917 38.487 0.035 0.000 1.122 99 N HN 1.194 nan 8.380 nan 0.000 0.561 100 A N 0.590 123.439 122.820 0.048 0.000 2.363 100 A HA 0.697 5.015 4.320 -0.004 0.000 0.270 100 A C 0.598 178.213 177.584 0.052 0.000 1.121 100 A CA -0.285 51.783 52.037 0.051 0.000 0.800 100 A CB 0.505 19.542 19.000 0.061 0.000 1.052 100 A HN 0.401 nan 8.150 nan 0.000 0.493 101 L N -1.143 120.107 121.223 0.045 0.000 2.568 101 L HA 0.935 5.273 4.340 -0.004 0.000 0.257 101 L C -0.440 176.444 176.870 0.023 0.000 1.024 101 L CA -1.102 53.760 54.840 0.038 0.000 0.854 101 L CB 1.862 43.948 42.059 0.045 0.000 1.460 101 L HN 0.751 nan 8.230 nan 0.000 0.409 102 A N 1.379 124.203 122.820 0.006 0.000 2.318 102 A HA 0.858 5.176 4.320 -0.004 0.000 0.324 102 A C -0.779 176.764 177.584 -0.069 0.000 1.170 102 A CA -0.615 51.411 52.037 -0.019 0.000 0.810 102 A CB 1.551 20.544 19.000 -0.010 0.000 1.198 102 A HN 0.548 nan 8.150 nan 0.000 0.484 103 V N 2.993 122.850 119.914 -0.095 0.000 2.656 103 V HA 0.677 4.795 4.120 -0.004 0.000 0.307 103 V C -0.813 175.148 176.094 -0.223 0.000 1.051 103 V CA -0.497 61.683 62.300 -0.199 0.000 0.893 103 V CB 1.536 33.294 31.823 -0.107 0.000 0.999 103 V HN 0.923 nan 8.190 nan 0.000 0.426 104 L N 3.914 124.917 121.223 -0.366 0.000 2.455 104 L HA 0.994 5.332 4.340 -0.004 0.000 0.264 104 L C -0.597 176.056 176.870 -0.361 0.000 0.968 104 L CA -0.192 54.479 54.840 -0.281 0.000 0.827 104 L CB 2.025 43.964 42.059 -0.199 0.000 1.317 104 L HN 0.815 nan 8.230 nan 0.000 0.407 105 A N 4.103 126.810 122.820 -0.189 0.000 2.371 105 A HA 0.863 5.181 4.320 -0.004 0.000 0.311 105 A C -1.636 175.975 177.584 0.046 0.000 1.068 105 A CA -0.554 51.458 52.037 -0.042 0.000 0.744 105 A CB 1.853 20.855 19.000 0.003 0.000 1.239 105 A HN 0.587 nan 8.150 nan 0.000 0.435 106 V N 1.688 121.599 119.914 -0.005 0.000 2.531 106 V HA 0.813 4.931 4.120 -0.004 0.000 0.301 106 V C 0.624 176.726 176.094 0.014 0.000 1.034 106 V CA 0.145 62.377 62.300 -0.113 0.000 0.865 106 V CB 1.499 32.972 31.823 -0.583 0.000 0.995 106 V HN 1.311 nan 8.190 nan 0.000 0.424 107 G N 1.937 110.624 108.800 -0.188 0.000 3.015 107 G HA2 0.571 4.528 3.960 -0.004 0.000 0.281 107 G HA3 0.571 4.528 3.960 -0.004 0.000 0.281 107 G C -1.264 173.451 174.900 -0.308 0.000 1.386 107 G CA -0.662 44.259 45.100 -0.298 0.000 0.959 107 G HN 0.516 nan 8.290 nan 0.000 0.522 108 D N 0.227 120.487 120.400 -0.233 0.000 2.400 108 D HA 0.115 4.752 4.640 -0.004 0.000 0.238 108 D C 0.658 176.822 176.300 -0.226 0.000 1.157 108 D CA 0.257 54.159 54.000 -0.164 0.000 0.889 108 D CB 1.060 41.795 40.800 -0.108 0.000 1.199 108 D HN 0.384 nan 8.370 nan 0.000 0.436 109 K N 0.110 120.421 120.400 -0.149 0.000 2.511 109 K HA 0.089 4.407 4.320 -0.004 0.000 0.280 109 K C 0.975 177.494 176.600 -0.134 0.000 1.008 109 K CA 0.838 57.044 56.287 -0.135 0.000 1.050 109 K CB 0.004 32.458 32.500 -0.078 0.000 0.889 109 K HN 0.603 nan 8.250 nan 0.000 0.484 110 G N 2.848 111.565 108.800 -0.139 0.000 2.184 110 G HA2 -0.361 3.597 3.960 -0.004 0.000 0.264 110 G HA3 -0.361 3.597 3.960 -0.004 0.000 0.264 110 G C 1.009 175.842 174.900 -0.111 0.000 0.975 110 G CA 0.316 45.358 45.100 -0.097 0.000 0.642 110 G HN 0.779 nan 8.290 nan 0.000 0.536 111 C N -0.099 119.060 119.300 -0.234 0.000 2.457 111 C HA 0.463 4.920 4.460 -0.004 0.000 0.278 111 C C 1.496 176.492 174.990 0.010 0.000 1.309 111 C CA 0.511 59.405 59.018 -0.207 0.000 1.735 111 C CB -0.898 26.612 27.740 -0.384 0.000 1.992 111 C HN 0.386 nan 8.230 nan 0.000 0.493 112 F N 1.507 121.454 119.950 -0.006 0.000 2.410 112 F HA 0.419 4.944 4.527 -0.004 0.000 0.349 112 F C 0.139 175.937 175.800 -0.003 0.000 1.117 112 F CA -1.335 56.662 58.000 -0.004 0.000 1.104 112 F CB 0.733 39.728 39.000 -0.008 0.000 1.122 112 F HN -0.070 nan 8.300 nan 0.000 0.483 113 L N 4.621 125.964 121.223 0.199 0.000 2.559 113 L HA -0.020 4.318 4.340 -0.004 0.000 0.274 113 L C 0.331 177.260 176.870 0.099 0.000 1.205 113 L CA 0.291 55.195 54.840 0.107 0.000 0.907 113 L CB -0.090 42.011 42.059 0.069 0.000 1.153 113 L HN 0.496 nan 8.230 nan 0.000 0.490 114 N N 4.825 123.569 118.700 0.073 0.000 2.605 114 N HA 0.257 4.995 4.740 -0.004 0.000 0.258 114 N C -0.640 174.891 175.510 0.035 0.000 1.156 114 N CA 0.250 53.334 53.050 0.057 0.000 1.008 114 N CB 0.260 38.776 38.487 0.048 0.000 1.354 114 N HN 0.785 nan 8.380 nan 0.000 0.509 115 A N 3.886 126.722 122.820 0.027 0.000 2.316 115 A HA 0.586 4.904 4.320 -0.004 0.000 0.284 115 A C -2.059 175.526 177.584 0.002 0.000 1.115 115 A CA -1.093 50.951 52.037 0.011 0.000 0.812 115 A CB 0.258 19.260 19.000 0.003 0.000 1.064 115 A HN 0.418 nan 8.150 nan 0.000 0.489 116 P HA 0.151 nan 4.420 nan 0.000 0.273 116 P C -0.730 176.549 177.300 -0.036 0.000 1.250 116 P CA -0.328 62.764 63.100 -0.014 0.000 0.793 116 P CB 0.413 32.105 31.700 -0.013 0.000 1.011 117 D N 1.059 121.430 120.400 -0.048 0.000 2.455 117 D HA 0.215 4.853 4.640 -0.004 0.000 0.234 117 D C -0.116 176.104 176.300 -0.134 0.000 1.224 117 D CA 0.233 54.184 54.000 -0.083 0.000 0.999 117 D CB -0.663 40.093 40.800 -0.074 0.000 1.072 117 D HN 0.275 nan 8.370 nan 0.000 0.514 118 M N 0.393 119.899 119.600 -0.158 0.000 3.079 118 M HA 0.439 4.916 4.480 -0.004 0.000 0.277 118 M C -1.110 175.033 176.300 -0.261 0.000 1.317 118 M CA -1.018 54.149 55.300 -0.222 0.000 0.793 118 M CB 1.586 34.128 32.600 -0.097 0.000 1.690 118 M HN -0.142 nan 8.290 nan 0.000 0.451 119 Y N 1.059 121.336 120.300 -0.038 0.000 2.301 119 Y HA 0.589 5.137 4.550 -0.002 0.000 0.328 119 Y C 0.009 175.886 175.900 -0.038 0.000 1.242 119 Y CA -0.377 57.698 58.100 -0.042 0.000 1.323 119 Y CB 1.341 39.769 38.460 -0.053 0.000 1.266 119 Y HN 0.576 nan 8.280 nan 0.000 0.527 120 M N 3.158 122.854 119.600 0.159 0.000 2.267 120 M HA 0.259 4.737 4.480 -0.004 0.000 0.289 120 M C -1.317 175.001 176.300 0.031 0.000 1.043 120 M CA -0.566 54.774 55.300 0.066 0.000 0.928 120 M CB 1.684 34.303 32.600 0.031 0.000 1.613 120 M HN 0.741 nan 8.290 nan 0.000 0.450 121 E N 4.762 124.961 120.200 -0.001 0.000 2.316 121 E HA 0.275 4.623 4.350 -0.004 0.000 0.275 121 E C -1.340 175.220 176.600 -0.067 0.000 1.029 121 E CA 0.046 56.406 56.400 -0.067 0.000 0.871 121 E CB 0.920 30.604 29.700 -0.026 0.000 1.022 121 E HN 0.629 nan 8.360 nan 0.000 0.418 122 K N 3.556 123.866 120.400 -0.151 0.000 2.328 122 K HA 0.549 4.867 4.320 -0.004 0.000 0.246 122 K C -1.232 175.349 176.600 -0.032 0.000 0.955 122 K CA -1.050 55.191 56.287 -0.076 0.000 0.817 122 K CB 1.816 34.273 32.500 -0.072 0.000 1.208 122 K HN 0.286 nan 8.250 nan 0.000 0.432 123 L N 3.116 124.374 121.223 0.058 0.000 2.482 123 L HA 0.539 4.877 4.340 -0.004 0.000 0.269 123 L C -1.874 175.028 176.870 0.054 0.000 0.967 123 L CA -0.257 54.662 54.840 0.132 0.000 0.851 123 L CB 1.197 43.369 42.059 0.188 0.000 1.242 123 L HN 0.639 nan 8.230 nan 0.000 0.404 124 I N 5.690 126.282 120.570 0.035 0.000 2.582 124 I HA 0.786 4.953 4.170 -0.004 0.000 0.292 124 I C -0.609 175.505 176.117 -0.005 0.000 1.066 124 I CA -1.012 60.289 61.300 0.003 0.000 1.053 124 I CB 2.254 40.244 38.000 -0.016 0.000 1.241 124 I HN 0.488 nan 8.210 nan 0.000 0.421 125 V N 1.408 121.314 119.914 -0.015 0.000 3.181 125 V HA 0.944 5.062 4.120 -0.004 0.000 0.308 125 V C -0.038 176.040 176.094 -0.027 0.000 1.214 125 V CA -0.559 61.729 62.300 -0.021 0.000 1.053 125 V CB 1.416 33.227 31.823 -0.019 0.000 1.069 125 V HN 0.780 nan 8.190 nan 0.000 0.441 126 G N -0.056 108.727 108.800 -0.029 0.000 2.557 126 G HA2 0.593 4.551 3.960 -0.004 0.000 0.292 126 G HA3 0.593 4.551 3.960 -0.004 0.000 0.292 126 G C -1.778 173.108 174.900 -0.024 0.000 1.237 126 G CA -1.097 43.986 45.100 -0.029 0.000 0.978 126 G HN 0.647 nan 8.290 nan 0.000 0.498 127 P HA -0.108 nan 4.420 nan 0.000 0.217 127 P C 1.876 179.167 177.300 -0.015 0.000 1.151 127 P CA 1.776 64.866 63.100 -0.017 0.000 0.849 127 P CB 0.042 31.733 31.700 -0.015 0.000 0.787 128 G N -0.980 107.810 108.800 -0.016 0.000 2.679 128 G HA2 0.042 3.999 3.960 -0.004 0.000 0.212 128 G HA3 0.042 3.999 3.960 -0.004 0.000 0.212 128 G C 1.090 175.980 174.900 -0.017 0.000 1.137 128 G CA 0.665 45.756 45.100 -0.016 0.000 0.787 128 G HN 0.412 nan 8.290 nan 0.000 0.534 129 A N -0.454 122.355 122.820 -0.018 0.000 2.609 129 A HA 0.441 4.759 4.320 -0.004 0.000 0.286 129 A C 0.720 178.294 177.584 -0.016 0.000 1.138 129 A CA -0.363 51.663 52.037 -0.019 0.000 0.960 129 A CB 0.078 19.065 19.000 -0.023 0.000 1.208 129 A HN 0.193 nan 8.150 nan 0.000 0.541 130 K N 0.540 120.932 120.400 -0.014 0.000 2.451 130 K HA 0.318 4.636 4.320 -0.004 0.000 0.280 130 K C 1.123 177.717 176.600 -0.009 0.000 1.020 130 K CA 1.196 57.476 56.287 -0.011 0.000 1.008 130 K CB 0.011 32.505 32.500 -0.010 0.000 0.917 130 K HN 0.961 nan 8.250 nan 0.000 0.478 131 G N 2.534 111.330 108.800 -0.007 0.000 2.141 131 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.242 131 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.242 131 G C 0.414 175.310 174.900 -0.008 0.000 0.982 131 G CA 0.656 45.753 45.100 -0.006 0.000 0.662 131 G HN 0.766 nan 8.290 nan 0.000 0.527 132 T N -1.816 112.732 114.554 -0.010 0.000 3.084 132 T HA 0.613 4.961 4.350 -0.004 0.000 0.270 132 T C 0.825 175.516 174.700 -0.015 0.000 1.008 132 T CA 0.408 62.500 62.100 -0.013 0.000 0.900 132 T CB -0.086 68.772 68.868 -0.017 0.000 1.084 132 T HN 1.338 nan 8.240 nan 0.000 0.538 133 I N -2.212 118.352 120.570 -0.011 0.000 2.797 133 I HA 0.899 5.067 4.170 -0.004 0.000 0.307 133 I C -1.638 174.477 176.117 -0.004 0.000 1.033 133 I CA -1.000 60.294 61.300 -0.009 0.000 1.071 133 I CB 2.323 40.321 38.000 -0.003 0.000 1.255 133 I HN -0.157 nan 8.210 nan 0.000 0.445 134 D N 3.946 124.344 120.400 -0.003 0.000 2.484 134 D HA 0.220 4.857 4.640 -0.004 0.000 0.206 134 D C -0.097 176.207 176.300 0.006 0.000 1.322 134 D CA -0.412 53.589 54.000 0.003 0.000 0.913 134 D CB 1.847 42.645 40.800 -0.002 0.000 1.559 134 D HN 0.753 nan 8.370 nan 0.000 0.565 135 L N 3.053 124.290 121.223 0.022 0.000 2.549 135 L HA 0.002 4.340 4.340 -0.004 0.000 0.229 135 L C 1.543 178.427 176.870 0.023 0.000 1.158 135 L CA 0.607 55.468 54.840 0.035 0.000 0.842 135 L CB -0.160 41.936 42.059 0.062 0.000 0.952 135 L HN 0.348 nan 8.230 nan 0.000 0.452 136 N N -0.652 118.056 118.700 0.014 0.000 2.331 136 N HA -0.007 4.731 4.740 -0.004 0.000 0.180 136 N C 0.322 175.832 175.510 -0.001 0.000 1.019 136 N CA 0.241 53.296 53.050 0.009 0.000 0.881 136 N CB 0.158 38.649 38.487 0.007 0.000 0.972 136 N HN 0.218 nan 8.380 nan 0.000 0.435 137 L N 1.629 122.847 121.223 -0.008 0.000 2.395 137 L HA 0.292 4.630 4.340 -0.004 0.000 0.269 137 L C -2.069 174.781 176.870 -0.034 0.000 1.133 137 L CA -2.036 52.792 54.840 -0.021 0.000 0.812 137 L CB 0.261 42.305 42.059 -0.025 0.000 1.125 137 L HN -0.196 nan 8.230 nan 0.000 0.452 138 P HA -0.112 nan 4.420 nan 0.000 0.264 138 P C 0.542 177.779 177.300 -0.105 0.000 1.179 138 P CA -0.132 62.930 63.100 -0.063 0.000 0.763 138 P CB 0.503 32.171 31.700 -0.053 0.000 0.806 139 L N 4.962 126.086 121.223 -0.165 0.000 1.978 139 L HA -0.304 4.034 4.340 -0.004 0.000 0.218 139 L C 2.182 178.937 176.870 -0.191 0.000 1.075 139 L CA 2.735 57.413 54.840 -0.270 0.000 0.767 139 L CB -1.652 40.160 42.059 -0.411 0.000 0.890 139 L HN 0.477 nan 8.230 nan 0.000 0.434 140 A N -0.995 121.741 122.820 -0.140 0.000 1.917 140 A HA -0.303 4.015 4.320 -0.004 0.000 0.219 140 A C 1.957 179.491 177.584 -0.083 0.000 1.182 140 A CA 2.253 54.229 52.037 -0.101 0.000 0.633 140 A CB -1.140 17.815 19.000 -0.074 0.000 0.819 140 A HN 0.621 nan 8.150 nan 0.000 0.448 141 D N -0.221 120.135 120.400 -0.074 0.000 2.097 141 D HA -0.131 4.507 4.640 -0.004 0.000 0.195 141 D C 1.916 178.179 176.300 -0.062 0.000 0.989 141 D CA 1.243 55.208 54.000 -0.058 0.000 0.827 141 D CB -0.209 40.563 40.800 -0.048 0.000 0.966 141 D HN 0.378 nan 8.370 nan 0.000 0.456 142 N N 0.222 118.875 118.700 -0.078 0.000 2.069 142 N HA -0.112 4.626 4.740 -0.004 0.000 0.191 142 N C 1.962 177.426 175.510 -0.077 0.000 1.031 142 N CA 0.737 53.741 53.050 -0.076 0.000 0.852 142 N CB -0.285 38.145 38.487 -0.096 0.000 1.018 142 N HN 0.236 nan 8.380 nan 0.000 0.423 143 L N 1.031 122.196 121.223 -0.097 0.000 2.046 143 L HA -0.120 4.218 4.340 -0.004 0.000 0.208 143 L C 2.546 179.378 176.870 -0.064 0.000 1.077 143 L CA 1.055 55.843 54.840 -0.085 0.000 0.747 143 L CB -0.387 41.611 42.059 -0.101 0.000 0.896 143 L HN 0.120 nan 8.230 nan 0.000 0.432 144 R N 0.183 120.648 120.500 -0.059 0.000 2.096 144 R HA -0.161 4.176 4.340 -0.004 0.000 0.240 144 R C 2.124 178.400 176.300 -0.040 0.000 1.139 144 R CA 1.674 57.746 56.100 -0.046 0.000 0.952 144 R CB -0.605 29.670 30.300 -0.041 0.000 0.854 144 R HN 0.464 nan 8.270 nan 0.000 0.436 145 N N 0.337 119.013 118.700 -0.040 0.000 2.166 145 N HA -0.108 4.630 4.740 -0.004 0.000 0.186 145 N C 1.941 177.432 175.510 -0.032 0.000 1.019 145 N CA 1.071 54.102 53.050 -0.033 0.000 0.856 145 N CB -0.351 38.117 38.487 -0.030 0.000 0.993 145 N HN 0.037 nan 8.380 nan 0.000 0.426 146 V N 1.732 121.623 119.914 -0.038 0.000 2.270 146 V HA -0.172 3.946 4.120 -0.004 0.000 0.245 146 V C 2.525 178.597 176.094 -0.037 0.000 1.043 146 V CA 1.744 64.022 62.300 -0.037 0.000 1.014 146 V CB -1.109 30.689 31.823 -0.042 0.000 0.645 146 V HN 0.274 nan 8.190 nan 0.000 0.447 147 A N 0.256 123.051 122.820 -0.041 0.000 1.892 147 A HA -0.243 4.075 4.320 -0.004 0.000 0.218 147 A C 2.438 180.003 177.584 -0.031 0.000 1.188 147 A CA 2.627 54.640 52.037 -0.039 0.000 0.631 147 A CB -0.959 18.016 19.000 -0.041 0.000 0.822 147 A HN 0.613 nan 8.150 nan 0.000 0.447 148 A N -0.335 122.468 122.820 -0.028 0.000 1.877 148 A HA 0.137 4.455 4.320 -0.004 0.000 0.216 148 A C 2.542 180.113 177.584 -0.021 0.000 1.186 148 A CA 2.296 54.319 52.037 -0.023 0.000 0.620 148 A CB -1.120 17.867 19.000 -0.022 0.000 0.822 148 A HN 1.191 nan 8.150 nan 0.000 0.443 149 A N -0.415 122.392 122.820 -0.022 0.000 1.940 149 A HA -0.052 4.266 4.320 -0.004 0.000 0.219 149 A C 2.090 179.662 177.584 -0.020 0.000 1.176 149 A CA 1.549 53.575 52.037 -0.020 0.000 0.631 149 A CB -0.553 18.435 19.000 -0.020 0.000 0.814 149 A HN 0.483 nan 8.150 nan 0.000 0.446 150 L N -1.376 119.833 121.223 -0.024 0.000 2.395 150 L HA 0.126 4.464 4.340 -0.004 0.000 0.218 150 L C 1.579 178.436 176.870 -0.021 0.000 1.130 150 L CA 0.535 55.360 54.840 -0.024 0.000 0.826 150 L CB -0.431 41.610 42.059 -0.030 0.000 0.941 150 L HN 0.607 nan 8.230 nan 0.000 0.451 151 G N 1.673 110.461 108.800 -0.021 0.000 2.256 151 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.272 151 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.272 151 G C 0.028 174.917 174.900 -0.019 0.000 1.076 151 G CA 0.456 45.545 45.100 -0.018 0.000 0.882 151 G HN 0.489 nan 8.290 nan 0.000 0.497 152 K N -0.751 119.636 120.400 -0.023 0.000 2.435 152 K HA 0.770 5.088 4.320 -0.004 0.000 0.251 152 K C -2.918 173.667 176.600 -0.025 0.000 0.954 152 K CA -2.272 54.001 56.287 -0.024 0.000 0.820 152 K CB 2.957 35.440 32.500 -0.028 0.000 1.292 152 K HN -0.011 nan 8.250 nan 0.000 0.436 153 P HA -0.065 nan 4.420 nan 0.000 0.268 153 P C 0.850 178.132 177.300 -0.030 0.000 1.208 153 P CA -0.473 62.613 63.100 -0.023 0.000 0.777 153 P CB 0.535 32.224 31.700 -0.019 0.000 0.875 154 L N 3.207 124.411 121.223 -0.031 0.000 2.081 154 L HA -0.231 4.106 4.340 -0.004 0.000 0.212 154 L C 2.405 179.252 176.870 -0.039 0.000 1.080 154 L CA 2.668 57.486 54.840 -0.038 0.000 0.754 154 L CB -1.506 40.531 42.059 -0.036 0.000 0.893 154 L HN 0.504 nan 8.230 nan 0.000 0.433 155 S N -1.808 113.874 115.700 -0.030 0.000 2.419 155 S HA -0.131 4.337 4.470 -0.004 0.000 0.233 155 S C 1.605 176.187 174.600 -0.030 0.000 1.016 155 S CA 1.104 59.289 58.200 -0.026 0.000 0.974 155 S CB -0.474 62.716 63.200 -0.017 0.000 0.786 155 S HN 0.542 nan 8.310 nan 0.000 0.492 156 E N 0.447 120.627 120.200 -0.034 0.000 2.465 156 E HA 0.330 4.678 4.350 -0.004 0.000 0.195 156 E C -0.301 176.261 176.600 -0.064 0.000 1.028 156 E CA -0.230 56.146 56.400 -0.040 0.000 0.899 156 E CB 0.230 29.913 29.700 -0.028 0.000 1.032 156 E HN 0.481 nan 8.360 nan 0.000 0.468 157 L N 1.283 122.462 121.223 -0.072 0.000 2.331 157 L HA 0.170 4.508 4.340 -0.004 0.000 0.278 157 L C -0.304 176.480 176.870 -0.143 0.000 1.106 157 L CA 0.376 55.159 54.840 -0.095 0.000 0.824 157 L CB 1.171 43.183 42.059 -0.079 0.000 1.142 157 L HN -0.221 nan 8.230 nan 0.000 0.443 158 T N 4.744 119.178 114.554 -0.200 0.000 2.770 158 T HA 0.524 4.872 4.350 -0.004 0.000 0.283 158 T C -0.612 173.920 174.700 -0.280 0.000 0.988 158 T CA -0.407 61.485 62.100 -0.347 0.000 0.957 158 T CB 1.191 69.706 68.868 -0.587 0.000 0.930 158 T HN 0.314 nan 8.240 nan 0.000 0.443 159 V N 3.302 123.080 119.914 -0.227 0.000 2.384 159 V HA 0.522 4.640 4.120 -0.004 0.000 0.287 159 V C 0.537 176.583 176.094 -0.079 0.000 1.020 159 V CA -0.685 61.545 62.300 -0.117 0.000 0.850 159 V CB 1.753 33.542 31.823 -0.057 0.000 0.987 159 V HN 0.913 nan 8.190 nan 0.000 0.436 160 T N 5.961 120.496 114.554 -0.031 0.000 2.907 160 T HA 0.788 5.136 4.350 -0.004 0.000 0.284 160 T C -0.781 173.937 174.700 0.031 0.000 1.004 160 T CA -0.266 61.866 62.100 0.052 0.000 1.063 160 T CB 0.736 69.662 68.868 0.096 0.000 0.992 160 T HN 0.645 nan 8.240 nan 0.000 0.483 161 I N 3.735 124.329 120.570 0.039 0.000 2.842 161 I HA 0.424 4.592 4.170 -0.004 0.000 0.297 161 I C -1.434 174.708 176.117 0.041 0.000 1.380 161 I CA -1.189 60.091 61.300 -0.032 0.000 1.018 161 I CB 1.623 39.564 38.000 -0.099 0.000 1.311 161 I HN 0.594 nan 8.210 nan 0.000 0.439 162 L N 6.058 127.334 121.223 0.089 0.000 2.455 162 L HA 0.293 4.631 4.340 -0.004 0.000 0.272 162 L C 0.727 177.735 176.870 0.230 0.000 1.174 162 L CA -0.141 54.805 54.840 0.175 0.000 0.869 162 L CB 0.853 43.026 42.059 0.189 0.000 1.130 162 L HN 0.731 nan 8.230 nan 0.000 0.474 163 A N 5.767 128.662 122.820 0.124 0.000 2.906 163 A HA 0.313 4.631 4.320 -0.004 0.000 0.289 163 A C -0.054 177.564 177.584 0.056 0.000 1.675 163 A CA -0.275 51.819 52.037 0.095 0.000 1.372 163 A CB -0.576 18.460 19.000 0.061 0.000 1.091 163 A HN 0.585 nan 8.150 nan 0.000 0.579 164 K N 2.001 122.425 120.400 0.039 0.000 2.469 164 K HA 0.366 4.684 4.320 -0.004 0.000 0.254 164 K C -2.496 174.054 176.600 -0.083 0.000 0.939 164 K CA -1.924 54.323 56.287 -0.066 0.000 0.812 164 K CB 1.859 34.247 32.500 -0.186 0.000 1.301 164 K HN -0.006 nan 8.250 nan 0.000 0.433 165 P HA -0.229 nan 4.420 nan 0.000 0.217 165 P C 0.999 178.252 177.300 -0.078 0.000 1.151 165 P CA 1.494 64.561 63.100 -0.055 0.000 0.849 165 P CB 0.111 31.781 31.700 -0.050 0.000 0.787 166 R N -0.899 119.492 120.500 -0.181 0.000 2.200 166 R HA -0.140 4.198 4.340 -0.004 0.000 0.234 166 R C 1.262 177.510 176.300 -0.087 0.000 1.127 166 R CA 1.577 57.551 56.100 -0.210 0.000 0.989 166 R CB -1.419 28.645 30.300 -0.394 0.000 0.869 166 R HN 0.387 nan 8.270 nan 0.000 0.459 167 H N -0.161 118.888 119.070 -0.034 0.000 2.586 167 H HA 0.123 4.677 4.556 -0.004 0.000 0.273 167 H C 0.707 176.045 175.328 0.016 0.000 0.997 167 H CA -0.483 55.562 56.048 -0.004 0.000 1.177 167 H CB 0.444 30.202 29.762 -0.006 0.000 1.471 167 H HN 0.227 nan 8.280 nan 0.000 0.538 168 D N 1.552 122.017 120.400 0.108 0.000 2.103 168 D HA -0.190 4.448 4.640 -0.004 0.000 0.190 168 D C 2.353 178.691 176.300 0.062 0.000 0.997 168 D CA 1.493 55.534 54.000 0.069 0.000 0.833 168 D CB -0.338 40.484 40.800 0.037 0.000 0.961 168 D HN 0.415 nan 8.370 nan 0.000 0.447 169 A N 0.587 123.442 122.820 0.057 0.000 1.908 169 A HA -0.161 4.157 4.320 -0.004 0.000 0.218 169 A C 2.450 180.064 177.584 0.051 0.000 1.181 169 A CA 1.713 53.777 52.037 0.046 0.000 0.627 169 A CB -0.901 18.123 19.000 0.040 0.000 0.818 169 A HN 0.208 nan 8.150 nan 0.000 0.445 170 V N -0.320 119.642 119.914 0.080 0.000 2.548 170 V HA -0.134 3.984 4.120 -0.004 0.000 0.249 170 V C 2.217 178.340 176.094 0.048 0.000 1.055 170 V CA 1.718 64.061 62.300 0.070 0.000 1.065 170 V CB -0.376 31.534 31.823 0.144 0.000 0.681 170 V HN 0.566 nan 8.190 nan 0.000 0.462 171 I N 0.396 121.004 120.570 0.063 0.000 2.202 171 I HA -0.175 3.993 4.170 -0.004 0.000 0.242 171 I C 2.709 178.845 176.117 0.032 0.000 1.091 171 I CA 1.518 62.848 61.300 0.049 0.000 1.368 171 I CB -0.616 37.423 38.000 0.065 0.000 1.058 171 I HN 0.349 nan 8.210 nan 0.000 0.410 172 A N 0.159 122.998 122.820 0.032 0.000 1.908 172 A HA -0.302 4.016 4.320 -0.004 0.000 0.218 172 A C 2.326 179.915 177.584 0.009 0.000 1.181 172 A CA 2.164 54.213 52.037 0.020 0.000 0.627 172 A CB -0.716 18.296 19.000 0.020 0.000 0.818 172 A HN 0.541 nan 8.150 nan 0.000 0.445 173 E N -0.654 119.548 120.200 0.005 0.000 2.072 173 E HA -0.174 4.174 4.350 -0.004 0.000 0.191 173 E C 2.041 178.628 176.600 -0.023 0.000 0.985 173 E CA 1.318 57.711 56.400 -0.011 0.000 0.801 173 E CB -0.193 29.497 29.700 -0.018 0.000 0.750 173 E HN 0.685 nan 8.360 nan 0.000 0.452 174 M N 0.059 119.645 119.600 -0.023 0.000 2.200 174 M HA -0.141 4.337 4.480 -0.004 0.000 0.265 174 M C 2.352 178.640 176.300 -0.019 0.000 1.066 174 M CA 1.337 56.617 55.300 -0.033 0.000 1.127 174 M CB -0.122 32.458 32.600 -0.033 0.000 1.379 174 M HN 0.109 nan 8.290 nan 0.000 0.420 175 Q N 0.286 120.083 119.800 -0.004 0.000 2.016 175 Q HA -0.242 4.096 4.340 -0.004 0.000 0.200 175 Q C 2.025 178.024 176.000 -0.002 0.000 0.978 175 Q CA 1.692 57.497 55.803 0.004 0.000 0.833 175 Q CB -0.193 28.555 28.738 0.016 0.000 0.895 175 Q HN 0.418 nan 8.270 nan 0.000 0.427 176 Q N 0.337 120.135 119.800 -0.003 0.000 2.290 176 Q HA -0.224 4.114 4.340 -0.004 0.000 0.211 176 Q C 1.565 177.558 176.000 -0.013 0.000 0.991 176 Q CA 1.243 57.042 55.803 -0.006 0.000 0.893 176 Q CB -0.116 28.619 28.738 -0.007 0.000 0.913 176 Q HN 0.293 nan 8.270 nan 0.000 0.428 177 L N -1.182 120.029 121.223 -0.020 0.000 2.492 177 L HA 0.254 4.592 4.340 -0.004 0.000 0.223 177 L C 1.265 178.120 176.870 -0.024 0.000 1.132 177 L CA 1.582 56.406 54.840 -0.027 0.000 0.850 177 L CB 0.119 42.154 42.059 -0.039 0.000 0.966 177 L HN 0.432 nan 8.230 nan 0.000 0.454 178 G N -1.343 107.446 108.800 -0.019 0.000 2.159 178 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.227 178 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.227 178 G C 0.284 175.171 174.900 -0.022 0.000 0.986 178 G CA 0.142 45.232 45.100 -0.016 0.000 0.651 178 G HN 0.160 nan 8.290 nan 0.000 0.523 179 V N 1.181 121.077 119.914 -0.030 0.000 2.775 179 V HA 0.396 4.514 4.120 -0.004 0.000 0.299 179 V C 1.263 177.336 176.094 -0.034 0.000 1.062 179 V CA -0.230 62.044 62.300 -0.044 0.000 1.063 179 V CB 1.119 32.909 31.823 -0.056 0.000 0.994 179 V HN 0.414 nan 8.190 nan 0.000 0.483 180 R N 2.773 123.238 120.500 -0.059 0.000 2.340 180 R HA 0.498 4.836 4.340 -0.004 0.000 0.300 180 R C -1.037 175.221 176.300 -0.070 0.000 1.069 180 R CA -0.311 55.763 56.100 -0.043 0.000 0.984 180 R CB 0.978 31.227 30.300 -0.086 0.000 1.003 180 R HN 0.489 nan 8.270 nan 0.000 0.459 181 V N 5.129 125.080 119.914 0.062 0.000 2.376 181 V HA 0.280 4.398 4.120 -0.004 0.000 0.287 181 V C -0.844 175.448 176.094 0.329 0.000 1.015 181 V CA -0.648 61.711 62.300 0.099 0.000 0.834 181 V CB 1.058 32.926 31.823 0.076 0.000 1.001 181 V HN 0.563 nan 8.190 nan 0.000 0.428 182 F N 3.849 123.803 119.950 0.007 0.000 2.334 182 F HA 0.598 5.122 4.527 -0.004 0.000 0.365 182 F C 0.809 176.616 175.800 0.012 0.000 1.124 182 F CA -1.471 56.534 58.000 0.009 0.000 1.166 182 F CB 0.903 39.907 39.000 0.008 0.000 1.355 182 F HN 0.524 nan 8.300 nan 0.000 0.532 183 A N 6.373 129.297 122.820 0.173 0.000 2.279 183 A HA 0.612 4.929 4.320 -0.004 0.000 0.306 183 A C 0.132 177.762 177.584 0.077 0.000 1.300 183 A CA -0.533 51.569 52.037 0.109 0.000 0.925 183 A CB -0.327 18.725 19.000 0.087 0.000 1.152 183 A HN 0.673 nan 8.150 nan 0.000 0.544 184 I N 1.126 121.744 120.570 0.080 0.000 2.437 184 I HA 0.524 4.692 4.170 -0.004 0.000 0.298 184 I C -2.244 173.902 176.117 0.050 0.000 0.984 184 I CA -2.516 58.818 61.300 0.058 0.000 1.214 184 I CB 1.938 39.977 38.000 0.065 0.000 1.365 184 I HN 0.270 nan 8.210 nan 0.000 0.469 185 P HA -0.036 nan 4.420 nan 0.000 0.217 185 P C 0.286 177.606 177.300 0.033 0.000 1.154 185 P CA 0.990 64.108 63.100 0.030 0.000 0.841 185 P CB 0.111 31.822 31.700 0.019 0.000 0.788 186 D N 0.129 120.549 120.400 0.034 0.000 1.889 186 D HA 0.145 4.783 4.640 -0.004 0.000 0.278 186 D C 1.116 177.440 176.300 0.040 0.000 1.077 186 D CA 0.377 54.398 54.000 0.035 0.000 0.968 186 D CB -0.780 40.041 40.800 0.035 0.000 1.201 186 D HN 0.077 nan 8.370 nan 0.000 0.448 187 G N -0.520 108.304 108.800 0.041 0.000 2.714 187 G HA2 0.369 4.327 3.960 -0.004 0.000 0.292 187 G HA3 0.369 4.327 3.960 -0.004 0.000 0.292 187 G C -0.518 174.406 174.900 0.041 0.000 1.308 187 G CA -0.437 44.688 45.100 0.041 0.000 0.964 187 G HN 0.394 nan 8.290 nan 0.000 0.484 188 D N -0.783 119.638 120.400 0.036 0.000 2.369 188 D HA 0.012 4.650 4.640 -0.004 0.000 0.211 188 D C 1.901 178.212 176.300 0.018 0.000 1.077 188 D CA -0.001 54.014 54.000 0.026 0.000 0.842 188 D CB 0.309 41.121 40.800 0.019 0.000 0.947 188 D HN 0.119 nan 8.370 nan 0.000 0.509 189 V N 1.394 121.325 119.914 0.028 0.000 2.229 189 V HA -0.192 3.926 4.120 -0.004 0.000 0.243 189 V C 2.788 178.903 176.094 0.035 0.000 1.042 189 V CA 2.130 64.450 62.300 0.034 0.000 1.000 189 V CB -1.025 30.838 31.823 0.067 0.000 0.637 189 V HN 0.379 nan 8.190 nan 0.000 0.446 190 A N -0.016 122.838 122.820 0.056 0.000 1.902 190 A HA -0.140 4.178 4.320 -0.004 0.000 0.217 190 A C 2.417 180.019 177.584 0.031 0.000 1.181 190 A CA 2.241 54.313 52.037 0.058 0.000 0.623 190 A CB -0.937 18.104 19.000 0.067 0.000 0.818 190 A HN 0.611 nan 8.150 nan 0.000 0.443 191 A N 0.445 123.285 122.820 0.033 0.000 1.940 191 A HA -0.147 4.171 4.320 -0.004 0.000 0.219 191 A C 2.495 180.085 177.584 0.010 0.000 1.176 191 A CA 2.506 54.563 52.037 0.033 0.000 0.631 191 A CB -1.040 17.985 19.000 0.042 0.000 0.814 191 A HN 1.067 nan 8.150 nan 0.000 0.446 192 S N -0.020 115.674 115.700 -0.010 0.000 2.399 192 S HA -0.095 4.373 4.470 -0.004 0.000 0.231 192 S C 1.709 176.277 174.600 -0.054 0.000 1.022 192 S CA 1.411 59.591 58.200 -0.034 0.000 0.983 192 S CB -0.720 62.451 63.200 -0.047 0.000 0.803 192 S HN 0.477 nan 8.310 nan 0.000 0.480 193 I N 1.327 121.858 120.570 -0.065 0.000 2.676 193 I HA -0.027 4.141 4.170 -0.004 0.000 0.259 193 I C 2.104 178.193 176.117 -0.046 0.000 1.194 193 I CA 0.614 61.860 61.300 -0.090 0.000 1.473 193 I CB -0.363 37.562 38.000 -0.125 0.000 1.096 193 I HN 0.261 nan 8.210 nan 0.000 0.443 194 L N 0.376 121.589 121.223 -0.017 0.000 2.131 194 L HA -0.189 4.149 4.340 -0.004 0.000 0.210 194 L C 2.826 179.689 176.870 -0.011 0.000 1.092 194 L CA 1.765 56.606 54.840 0.002 0.000 0.759 194 L CB -1.124 40.953 42.059 0.031 0.000 0.903 194 L HN 0.438 nan 8.230 nan 0.000 0.435 195 T N -3.388 111.152 114.554 -0.022 0.000 2.848 195 T HA -0.236 4.112 4.350 -0.004 0.000 0.269 195 T C 1.486 176.168 174.700 -0.031 0.000 1.081 195 T CA 1.524 63.605 62.100 -0.030 0.000 1.125 195 T CB -0.762 68.087 68.868 -0.033 0.000 0.848 195 T HN 0.438 nan 8.240 nan 0.000 0.503 196 C N 1.058 120.338 119.300 -0.034 0.000 3.038 196 C HA 0.524 4.982 4.460 -0.004 0.000 0.279 196 C C 0.657 175.633 174.990 -0.023 0.000 1.276 196 C CA -0.905 58.093 59.018 -0.034 0.000 1.697 196 C CB -0.869 26.842 27.740 -0.049 0.000 2.032 196 C HN 0.508 nan 8.230 nan 0.000 0.636 197 M N 2.438 122.029 119.600 -0.015 0.000 2.063 197 M HA 0.248 4.726 4.480 -0.004 0.000 0.348 197 M C -1.624 174.677 176.300 0.000 0.000 1.180 197 M CA -1.908 53.390 55.300 -0.003 0.000 1.059 197 M CB 0.924 33.527 32.600 0.006 0.000 1.544 197 M HN -0.108 nan 8.290 nan 0.000 0.447 198 P HA -0.148 nan 4.420 nan 0.000 0.217 198 P C 0.434 177.738 177.300 0.007 0.000 1.148 198 P CA 1.404 64.504 63.100 0.001 0.000 0.828 198 P CB 0.265 31.966 31.700 0.002 0.000 0.783 199 D N -1.598 118.810 120.400 0.013 0.000 2.349 199 D HA 0.023 4.661 4.640 -0.004 0.000 0.215 199 D C 0.687 177.005 176.300 0.031 0.000 1.016 199 D CA 0.566 54.578 54.000 0.020 0.000 0.870 199 D CB -0.199 40.613 40.800 0.020 0.000 0.917 199 D HN 0.095 nan 8.370 nan 0.000 0.524 200 S N 0.226 115.944 115.700 0.030 0.000 2.562 200 S HA 0.077 4.545 4.470 -0.004 0.000 0.275 200 S C 1.164 175.787 174.600 0.038 0.000 1.281 200 S CA -0.498 57.732 58.200 0.049 0.000 1.045 200 S CB 1.323 64.551 63.200 0.048 0.000 0.962 200 S HN -0.028 nan 8.310 nan 0.000 0.503 201 E N 2.016 122.258 120.200 0.071 0.000 2.268 201 E HA -0.028 4.319 4.350 -0.004 0.000 0.195 201 E C 0.104 176.642 176.600 -0.103 0.000 0.995 201 E CA 0.444 56.851 56.400 0.013 0.000 0.836 201 E CB 0.037 29.793 29.700 0.094 0.000 0.763 201 E HN 0.435 nan 8.360 nan 0.000 0.491 202 V N 2.980 122.850 119.914 -0.072 0.000 2.485 202 V HA -0.084 4.034 4.120 -0.004 0.000 0.287 202 V C 0.802 176.840 176.094 -0.092 0.000 1.022 202 V CA 0.682 62.906 62.300 -0.126 0.000 1.067 202 V CB 0.839 32.647 31.823 -0.024 0.000 0.967 202 V HN 0.152 nan 8.190 nan 0.000 0.479 203 D N 3.072 123.400 120.400 -0.120 0.000 2.394 203 D HA 0.153 4.791 4.640 -0.004 0.000 0.226 203 D C 0.136 176.399 176.300 -0.061 0.000 0.990 203 D CA 0.818 54.770 54.000 -0.081 0.000 0.902 203 D CB 1.201 41.949 40.800 -0.087 0.000 1.038 203 D HN 0.393 nan 8.370 nan 0.000 0.499 204 V N 1.415 121.290 119.914 -0.065 0.000 2.841 204 V HA 0.371 4.489 4.120 -0.004 0.000 0.310 204 V C -0.756 175.327 176.094 -0.017 0.000 1.090 204 V CA -0.931 61.348 62.300 -0.034 0.000 0.930 204 V CB 3.127 34.931 31.823 -0.032 0.000 1.014 204 V HN -0.031 nan 8.190 nan 0.000 0.425 205 L N 3.977 125.203 121.223 0.006 0.000 2.329 205 L HA 0.770 5.108 4.340 -0.004 0.000 0.279 205 L C -1.541 175.368 176.870 0.066 0.000 1.014 205 L CA -0.400 54.449 54.840 0.015 0.000 0.814 205 L CB 1.609 43.664 42.059 -0.008 0.000 1.257 205 L HN 0.772 nan 8.230 nan 0.000 0.424 206 Y N 4.547 124.796 120.300 -0.085 0.000 2.524 206 Y HA 0.830 5.378 4.550 -0.003 0.000 0.347 206 Y C -0.204 175.597 175.900 -0.165 0.000 1.005 206 Y CA 0.105 58.143 58.100 -0.103 0.000 1.025 206 Y CB 2.128 40.525 38.460 -0.104 0.000 1.275 206 Y HN 0.864 nan 8.280 nan 0.000 0.460 207 G N 3.529 111.502 108.800 -1.378 0.000 2.353 207 G HA2 0.096 4.054 3.960 -0.004 0.000 0.424 207 G HA3 0.096 4.054 3.960 -0.004 0.000 0.424 207 G C -2.100 172.546 174.900 -0.424 0.000 1.320 207 G CA -0.776 43.647 45.100 -1.128 0.000 0.995 207 G HN 0.749 nan 8.290 nan 0.000 0.580 208 I N 1.788 122.402 120.570 0.072 0.000 2.312 208 I HA 0.595 4.763 4.170 -0.004 0.000 0.291 208 I C 1.111 177.273 176.117 0.075 0.000 1.031 208 I CA 0.374 61.696 61.300 0.036 0.000 1.293 208 I CB 1.040 38.997 38.000 -0.072 0.000 1.403 208 I HN 0.885 nan 8.210 nan 0.000 0.484 209 G N 3.700 112.561 108.800 0.101 0.000 3.135 209 G HA2 0.639 4.597 3.960 -0.004 0.000 0.278 209 G HA3 0.639 4.597 3.960 -0.004 0.000 0.278 209 G C -0.557 174.462 174.900 0.198 0.000 1.302 209 G CA -0.790 44.401 45.100 0.151 0.000 0.880 209 G HN 0.664 nan 8.290 nan 0.000 0.574 210 G N -0.787 108.071 108.800 0.095 0.000 2.432 210 G HA2 0.541 4.499 3.960 -0.004 0.000 0.257 210 G HA3 0.541 4.499 3.960 -0.004 0.000 0.257 210 G C 1.057 175.958 174.900 0.001 0.000 1.238 210 G CA 0.857 45.964 45.100 0.012 0.000 0.838 210 G HN 1.073 nan 8.290 nan 0.000 0.547 211 A N 3.840 126.645 122.820 -0.025 0.000 1.873 211 A HA 0.051 4.369 4.320 -0.004 0.000 0.215 211 A C 0.457 178.024 177.584 -0.028 0.000 1.186 211 A CA 1.656 53.682 52.037 -0.018 0.000 0.616 211 A CB -0.912 18.075 19.000 -0.021 0.000 0.823 211 A HN 0.516 nan 8.150 nan 0.000 0.442 212 P HA -0.119 nan 4.420 nan 0.000 0.216 212 P C 0.965 178.234 177.300 -0.051 0.000 1.153 212 P CA 1.465 64.540 63.100 -0.042 0.000 0.848 212 P CB -0.042 31.635 31.700 -0.038 0.000 0.787 213 E N -0.443 119.735 120.200 -0.037 0.000 2.085 213 E HA -0.134 4.214 4.350 -0.004 0.000 0.194 213 E C 2.303 178.880 176.600 -0.037 0.000 0.994 213 E CA 1.652 58.035 56.400 -0.029 0.000 0.801 213 E CB -1.460 28.235 29.700 -0.008 0.000 0.743 213 E HN 0.204 nan 8.360 nan 0.000 0.453 214 G N 0.365 109.147 108.800 -0.032 0.000 2.469 214 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.219 214 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.219 214 G C 1.712 176.577 174.900 -0.058 0.000 1.150 214 G CA 1.227 46.305 45.100 -0.036 0.000 0.763 214 G HN 0.223 nan 8.290 nan 0.000 0.561 215 V N 0.397 120.266 119.914 -0.075 0.000 2.427 215 V HA -0.142 3.976 4.120 -0.004 0.000 0.248 215 V C 3.004 178.969 176.094 -0.216 0.000 1.051 215 V CA 1.337 63.566 62.300 -0.118 0.000 1.048 215 V CB -0.285 31.473 31.823 -0.109 0.000 0.666 215 V HN 0.257 nan 8.190 nan 0.000 0.456 216 V N 0.012 119.806 119.914 -0.200 0.000 2.295 216 V HA -0.254 3.864 4.120 -0.004 0.000 0.246 216 V C 2.589 178.616 176.094 -0.113 0.000 1.049 216 V CA 2.362 64.551 62.300 -0.185 0.000 1.024 216 V CB -0.788 30.992 31.823 -0.072 0.000 0.648 216 V HN 0.558 nan 8.190 nan 0.000 0.447 217 S N 0.317 115.964 115.700 -0.087 0.000 2.359 217 S HA -0.247 4.221 4.470 -0.004 0.000 0.224 217 S C 2.267 176.800 174.600 -0.111 0.000 1.035 217 S CA 1.584 59.723 58.200 -0.102 0.000 1.018 217 S CB -0.661 62.497 63.200 -0.070 0.000 0.876 217 S HN 0.670 nan 8.310 nan 0.000 0.448 218 A N 1.642 124.409 122.820 -0.087 0.000 1.917 218 A HA -0.069 4.249 4.320 -0.004 0.000 0.219 218 A C 2.359 179.909 177.584 -0.057 0.000 1.182 218 A CA 2.044 54.045 52.037 -0.060 0.000 0.633 218 A CB -1.199 17.780 19.000 -0.034 0.000 0.819 218 A HN 0.552 nan 8.150 nan 0.000 0.448 219 A N -0.977 121.789 122.820 -0.089 0.000 1.858 219 A HA -0.012 4.306 4.320 -0.004 0.000 0.216 219 A C 2.366 179.928 177.584 -0.036 0.000 1.190 219 A CA 1.836 53.856 52.037 -0.027 0.000 0.617 219 A CB -1.169 17.750 19.000 -0.135 0.000 0.827 219 A HN 0.840 nan 8.150 nan 0.000 0.443 220 V N 0.321 120.147 119.914 -0.145 0.000 2.427 220 V HA -0.177 3.941 4.120 -0.004 0.000 0.248 220 V C 2.247 178.214 176.094 -0.212 0.000 1.051 220 V CA 1.850 63.968 62.300 -0.303 0.000 1.048 220 V CB -0.494 30.771 31.823 -0.930 0.000 0.666 220 V HN 0.493 nan 8.190 nan 0.000 0.456 221 I N 0.295 120.766 120.570 -0.165 0.000 2.163 221 I HA -0.238 3.930 4.170 -0.004 0.000 0.243 221 I C 2.608 178.688 176.117 -0.063 0.000 1.085 221 I CA 2.152 63.389 61.300 -0.105 0.000 1.347 221 I CB -1.444 36.507 38.000 -0.081 0.000 1.044 221 I HN 0.380 nan 8.210 nan 0.000 0.408 222 R N 0.984 121.460 120.500 -0.041 0.000 2.083 222 R HA -0.177 4.161 4.340 -0.004 0.000 0.237 222 R C 2.350 178.645 176.300 -0.007 0.000 1.137 222 R CA 1.903 57.996 56.100 -0.011 0.000 0.951 222 R CB -0.215 30.096 30.300 0.017 0.000 0.851 222 R HN 0.333 nan 8.270 nan 0.000 0.434 223 A N 0.543 123.357 122.820 -0.011 0.000 1.972 223 A HA -0.096 4.221 4.320 -0.004 0.000 0.219 223 A C 1.989 179.565 177.584 -0.014 0.000 1.169 223 A CA 1.119 53.157 52.037 0.002 0.000 0.635 223 A CB -0.316 18.694 19.000 0.017 0.000 0.810 223 A HN 0.374 nan 8.150 nan 0.000 0.446 224 L N -1.213 119.984 121.223 -0.042 0.000 2.591 224 L HA 0.050 4.387 4.340 -0.004 0.000 0.228 224 L C 0.512 177.365 176.870 -0.028 0.000 1.133 224 L CA 0.430 55.245 54.840 -0.042 0.000 0.880 224 L CB -0.164 41.852 42.059 -0.072 0.000 1.033 224 L HN 0.406 nan 8.230 nan 0.000 0.450 225 D N 0.169 120.556 120.400 -0.021 0.000 2.800 225 D HA -0.139 4.498 4.640 -0.004 0.000 0.232 225 D C 0.602 176.891 176.300 -0.018 0.000 1.137 225 D CA 0.850 54.842 54.000 -0.014 0.000 0.718 225 D CB -0.724 40.071 40.800 -0.008 0.000 1.084 225 D HN 0.439 nan 8.370 nan 0.000 0.432 226 G N -0.904 107.881 108.800 -0.026 0.000 2.695 226 G HA2 0.554 4.512 3.960 -0.004 0.000 0.213 226 G HA3 0.554 4.512 3.960 -0.004 0.000 0.213 226 G C -0.596 174.291 174.900 -0.021 0.000 1.406 226 G CA 0.127 45.211 45.100 -0.026 0.000 1.049 226 G HN 0.227 nan 8.290 nan 0.000 0.573 227 D N -1.351 119.036 120.400 -0.021 0.000 2.602 227 D HA 0.585 5.223 4.640 -0.004 0.000 0.236 227 D C -1.026 175.266 176.300 -0.012 0.000 1.209 227 D CA -0.408 53.584 54.000 -0.013 0.000 0.831 227 D CB 2.184 42.979 40.800 -0.009 0.000 1.478 227 D HN 0.400 nan 8.370 nan 0.000 0.438 228 M N 1.733 121.329 119.600 -0.006 0.000 2.471 228 M HA 0.420 4.898 4.480 -0.004 0.000 0.284 228 M C -2.047 174.258 176.300 0.007 0.000 1.203 228 M CA -0.438 54.861 55.300 -0.002 0.000 0.915 228 M CB 2.047 34.639 32.600 -0.013 0.000 1.734 228 M HN 0.320 nan 8.290 nan 0.000 0.485 229 N N 0.878 119.588 118.700 0.017 0.000 2.265 229 N HA 0.831 5.569 4.740 -0.004 0.000 0.300 229 N C -1.196 174.327 175.510 0.023 0.000 1.148 229 N CA -0.895 52.168 53.050 0.022 0.000 0.772 229 N CB 2.595 41.101 38.487 0.032 0.000 1.434 229 N HN 0.764 nan 8.380 nan 0.000 0.481 230 G N 0.154 108.966 108.800 0.020 0.000 2.680 230 G HA2 0.630 4.588 3.960 -0.004 0.000 0.290 230 G HA3 0.630 4.588 3.960 -0.004 0.000 0.290 230 G C -1.470 173.444 174.900 0.023 0.000 1.355 230 G CA -0.398 44.712 45.100 0.016 0.000 0.903 230 G HN 0.445 nan 8.290 nan 0.000 0.474 231 R N 0.823 121.336 120.500 0.022 0.000 2.518 231 R HA 0.293 4.631 4.340 -0.004 0.000 0.287 231 R C -1.114 175.201 176.300 0.024 0.000 1.135 231 R CA -0.617 55.498 56.100 0.025 0.000 0.967 231 R CB 1.151 31.470 30.300 0.033 0.000 1.212 231 R HN 0.461 nan 8.270 nan 0.000 0.422 232 L N 5.274 126.511 121.223 0.022 0.000 2.416 232 L HA 0.368 4.706 4.340 -0.004 0.000 0.272 232 L C -0.279 176.604 176.870 0.023 0.000 1.161 232 L CA -0.091 54.764 54.840 0.024 0.000 0.845 232 L CB 0.576 42.645 42.059 0.017 0.000 1.119 232 L HN 0.437 nan 8.230 nan 0.000 0.464 233 L N 2.888 124.131 121.223 0.034 0.000 2.438 233 L HA 0.595 4.933 4.340 -0.004 0.000 0.270 233 L C -0.029 176.844 176.870 0.004 0.000 0.972 233 L CA -0.537 54.310 54.840 0.012 0.000 0.831 233 L CB 1.951 44.019 42.059 0.015 0.000 1.273 233 L HN 0.711 nan 8.230 nan 0.000 0.405 234 A N 2.356 125.119 122.820 -0.094 0.000 2.332 234 A HA 0.347 4.665 4.320 -0.004 0.000 0.258 234 A C 1.154 178.606 177.584 -0.220 0.000 1.087 234 A CA -0.117 51.821 52.037 -0.165 0.000 0.802 234 A CB 0.515 19.358 19.000 -0.262 0.000 1.042 234 A HN 0.944 nan 8.150 nan 0.000 0.489 235 R N 0.030 120.480 120.500 -0.083 0.000 2.103 235 R HA -0.198 4.140 4.340 -0.004 0.000 0.242 235 R C 1.883 178.181 176.300 -0.004 0.000 1.142 235 R CA 2.336 58.474 56.100 0.063 0.000 0.960 235 R CB -0.419 29.952 30.300 0.118 0.000 0.858 235 R HN 0.999 nan 8.270 nan 0.000 0.439 236 H N -1.365 117.740 119.070 0.058 0.000 2.521 236 H HA -0.023 4.530 4.556 -0.004 0.000 0.286 236 H C 0.262 175.603 175.328 0.021 0.000 1.034 236 H CA 0.948 57.016 56.048 0.033 0.000 1.278 236 H CB 0.003 29.780 29.762 0.025 0.000 1.386 236 H HN 0.301 nan 8.280 nan 0.000 0.567 237 D N 0.865 121.136 120.400 -0.215 0.000 2.340 237 D HA 0.073 4.711 4.640 -0.004 0.000 0.220 237 D C 1.687 177.940 176.300 -0.078 0.000 1.039 237 D CA 0.082 54.027 54.000 -0.092 0.000 0.866 237 D CB 0.774 41.508 40.800 -0.110 0.000 0.913 237 D HN 0.324 nan 8.370 nan 0.000 0.523 238 V N -0.440 119.416 119.914 -0.096 0.000 2.948 238 V HA 0.127 4.245 4.120 -0.004 0.000 0.234 238 V C 0.932 176.935 176.094 -0.151 0.000 1.205 238 V CA 0.547 62.744 62.300 -0.172 0.000 1.234 238 V CB 0.771 32.399 31.823 -0.325 0.000 1.020 238 V HN -0.090 nan 8.190 nan 0.000 0.491 243 E N -0.309 119.901 120.200 0.017 0.000 2.614 243 E HA 0.157 4.505 4.350 -0.004 0.000 0.201 243 E C 0.044 176.647 176.600 0.006 0.000 0.889 243 E CA 0.062 56.461 56.400 -0.001 0.000 1.564 243 E CB 0.407 30.104 29.700 -0.005 0.000 1.623 243 E HN 0.415 nan 8.360 nan 0.000 0.898 244 E N 1.125 121.336 120.200 0.018 0.000 2.274 244 E HA -0.029 4.319 4.350 -0.004 0.000 0.194 244 E C 1.223 177.849 176.600 0.042 0.000 0.996 244 E CA 0.537 56.951 56.400 0.023 0.000 0.840 244 E CB 0.067 29.779 29.700 0.020 0.000 0.772 244 E HN 0.157 nan 8.360 nan 0.000 0.491 245 N N 0.915 119.653 118.700 0.062 0.000 2.446 245 N HA -0.075 4.663 4.740 -0.004 0.000 0.179 245 N C 1.670 177.287 175.510 0.179 0.000 1.054 245 N CA 0.504 53.620 53.050 0.110 0.000 0.905 245 N CB 0.025 38.584 38.487 0.119 0.000 0.973 245 N HN 0.326 nan 8.380 nan 0.000 0.448 246 R N -0.239 120.316 120.500 0.092 0.000 2.265 246 R HA 0.252 4.590 4.340 -0.004 0.000 0.194 246 R C 1.821 178.127 176.300 0.009 0.000 0.931 246 R CA -0.177 55.927 56.100 0.006 0.000 1.032 246 R CB 0.084 30.220 30.300 -0.273 0.000 0.980 246 R HN -0.094 nan 8.270 nan 0.000 0.497 247 R N 1.722 122.234 120.500 0.019 0.000 2.070 247 R HA -0.071 4.267 4.340 -0.004 0.000 0.232 247 R C 1.867 178.188 176.300 0.034 0.000 1.138 247 R CA 1.580 57.689 56.100 0.016 0.000 0.936 247 R CB -0.465 29.842 30.300 0.011 0.000 0.839 247 R HN 0.348 nan 8.270 nan 0.000 0.429 248 I N 0.550 121.148 120.570 0.046 0.000 2.830 248 I HA -0.034 4.134 4.170 -0.004 0.000 0.263 248 I C 1.816 177.974 176.117 0.067 0.000 1.230 248 I CA 1.218 62.543 61.300 0.042 0.000 1.480 248 I CB -0.072 37.945 38.000 0.028 0.000 1.095 248 I HN 0.308 nan 8.210 nan 0.000 0.455 249 G N -0.814 108.067 108.800 0.135 0.000 2.595 249 G HA2 -0.126 3.831 3.960 -0.004 0.000 0.213 249 G HA3 -0.126 3.831 3.960 -0.004 0.000 0.213 249 G C 1.474 176.505 174.900 0.219 0.000 1.141 249 G CA 0.186 45.412 45.100 0.210 0.000 0.806 249 G HN 0.326 nan 8.290 nan 0.000 0.530 250 E N 0.498 120.790 120.200 0.155 0.000 2.230 250 E HA -0.039 4.309 4.350 -0.004 0.000 0.192 250 E C 2.618 179.255 176.600 0.061 0.000 0.987 250 E CA 0.691 57.152 56.400 0.102 0.000 0.841 250 E CB -0.065 29.656 29.700 0.034 0.000 0.783 250 E HN 0.674 nan 8.360 nan 0.000 0.481 251 Q N -0.033 119.795 119.800 0.047 0.000 2.378 251 Q HA -0.085 4.253 4.340 -0.004 0.000 0.205 251 Q C 1.316 177.330 176.000 0.023 0.000 0.954 251 Q CA 1.026 56.845 55.803 0.027 0.000 0.901 251 Q CB 0.019 28.767 28.738 0.016 0.000 0.981 251 Q HN 0.256 nan 8.270 nan 0.000 0.483 252 E N 0.969 121.187 120.200 0.030 0.000 2.107 252 E HA -0.057 4.291 4.350 -0.004 0.000 0.191 252 E C 1.923 178.536 176.600 0.022 0.000 0.982 252 E CA 0.941 57.350 56.400 0.015 0.000 0.809 252 E CB 0.080 29.783 29.700 0.005 0.000 0.756 252 E HN 0.346 nan 8.360 nan 0.000 0.459 253 L N 0.436 121.684 121.223 0.042 0.000 2.217 253 L HA -0.045 4.292 4.340 -0.004 0.000 0.211 253 L C 2.439 179.328 176.870 0.031 0.000 1.107 253 L CA 0.709 55.574 54.840 0.041 0.000 0.783 253 L CB -0.302 41.795 42.059 0.064 0.000 0.919 253 L HN 0.111 nan 8.230 nan 0.000 0.442 254 A N 0.114 122.951 122.820 0.029 0.000 1.858 254 A HA -0.187 4.131 4.320 -0.004 0.000 0.216 254 A C 2.434 180.028 177.584 0.016 0.000 1.190 254 A CA 1.338 53.387 52.037 0.020 0.000 0.617 254 A CB -0.448 18.562 19.000 0.018 0.000 0.827 254 A HN 0.231 nan 8.150 nan 0.000 0.443 255 R N -0.828 119.680 120.500 0.014 0.000 2.105 255 R HA -0.157 4.181 4.340 -0.004 0.000 0.239 255 R C 2.301 178.608 176.300 0.012 0.000 1.135 255 R CA 1.481 57.587 56.100 0.010 0.000 0.967 255 R CB -1.015 29.288 30.300 0.005 0.000 0.861 255 R HN 0.639 nan 8.270 nan 0.000 0.442 256 C N 0.500 119.808 119.300 0.013 0.000 2.473 256 C HA -0.076 4.381 4.460 -0.004 0.000 0.279 256 C C 2.764 177.764 174.990 0.016 0.000 1.250 256 C CA 0.598 59.625 59.018 0.015 0.000 1.713 256 C CB -0.650 27.100 27.740 0.016 0.000 2.066 256 C HN 0.484 nan 8.230 nan 0.000 0.474 257 K N 0.850 121.260 120.400 0.017 0.000 2.044 257 K HA -0.155 4.163 4.320 -0.004 0.000 0.210 257 K C 1.209 177.817 176.600 0.014 0.000 1.049 257 K CA 1.845 58.141 56.287 0.016 0.000 0.927 257 K CB -0.262 32.248 32.500 0.017 0.000 0.713 257 K HN 0.438 nan 8.250 nan 0.000 0.443 258 A N 0.659 123.487 122.820 0.013 0.000 3.105 258 A HA 0.227 4.544 4.320 -0.004 0.000 0.272 258 A C 0.805 178.397 177.584 0.012 0.000 1.466 258 A CA -0.197 51.847 52.037 0.012 0.000 1.101 258 A CB -0.188 18.818 19.000 0.010 0.000 1.065 258 A HN 0.474 nan 8.150 nan 0.000 0.643 259 M N -1.230 118.378 119.600 0.013 0.000 2.054 259 M HA 0.202 4.680 4.480 -0.004 0.000 0.386 259 M C 0.589 176.899 176.300 0.016 0.000 0.824 259 M CA 0.387 55.695 55.300 0.015 0.000 1.140 259 M CB 1.204 33.813 32.600 0.015 0.000 2.218 259 M HN 0.473 nan 8.290 nan 0.000 0.752 260 G N 1.599 110.408 108.800 0.015 0.000 3.114 260 G HA2 0.570 4.528 3.960 -0.004 0.000 0.320 260 G HA3 0.570 4.528 3.960 -0.004 0.000 0.320 260 G C -1.643 173.267 174.900 0.015 0.000 1.453 260 G CA -0.132 44.977 45.100 0.014 0.000 1.084 260 G HN 0.136 nan 8.290 nan 0.000 0.516 261 I N 0.382 120.962 120.570 0.016 0.000 3.002 261 I HA 0.564 4.732 4.170 -0.004 0.000 0.310 261 I C -0.467 175.660 176.117 0.017 0.000 1.087 261 I CA -1.667 59.643 61.300 0.017 0.000 1.017 261 I CB 2.361 40.372 38.000 0.018 0.000 1.226 261 I HN 0.575 nan 8.210 nan 0.000 0.443 262 E N 5.255 125.466 120.200 0.017 0.000 2.134 262 E HA 0.697 5.044 4.350 -0.004 0.000 0.278 262 E C -0.843 175.768 176.600 0.018 0.000 0.959 262 E CA -0.984 55.427 56.400 0.018 0.000 0.783 262 E CB 1.318 31.029 29.700 0.018 0.000 1.095 262 E HN 0.689 nan 8.360 nan 0.000 0.399 263 A N 2.830 125.661 122.820 0.019 0.000 2.445 263 A HA 0.471 4.789 4.320 -0.004 0.000 0.242 263 A C 1.374 178.968 177.584 0.018 0.000 1.075 263 A CA 0.493 52.541 52.037 0.017 0.000 0.777 263 A CB -0.254 18.755 19.000 0.015 0.000 1.013 263 A HN 1.229 nan 8.150 nan 0.000 0.493 264 G N 0.240 109.050 108.800 0.017 0.000 2.217 264 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.246 264 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.246 264 G C 0.379 175.291 174.900 0.020 0.000 0.990 264 G CA 0.781 45.892 45.100 0.018 0.000 0.627 264 G HN 1.054 nan 8.290 nan 0.000 0.522 265 K N 0.701 121.113 120.400 0.020 0.000 2.118 265 K HA 0.629 4.947 4.320 -0.004 0.000 0.267 265 K C 0.335 176.947 176.600 0.021 0.000 0.991 265 K CA -0.676 55.623 56.287 0.019 0.000 0.916 265 K CB 1.406 33.916 32.500 0.018 0.000 1.041 265 K HN 0.015 nan 8.250 nan 0.000 0.455 266 V N 5.506 125.432 119.914 0.021 0.000 2.470 266 V HA 0.118 4.236 4.120 -0.004 0.000 0.276 266 V C -0.001 176.104 176.094 0.020 0.000 1.040 266 V CA -0.327 61.987 62.300 0.022 0.000 1.008 266 V CB 0.438 32.274 31.823 0.022 0.000 0.990 266 V HN 0.607 nan 8.190 nan 0.000 0.477 267 L N 6.979 128.215 121.223 0.020 0.000 2.275 267 L HA 0.537 4.875 4.340 -0.004 0.000 0.288 267 L C 0.610 177.491 176.870 0.018 0.000 1.046 267 L CA -0.611 54.240 54.840 0.019 0.000 0.805 267 L CB 0.693 42.763 42.059 0.019 0.000 1.193 267 L HN 0.534 nan 8.230 nan 0.000 0.426 268 R N 1.510 122.020 120.500 0.017 0.000 2.652 268 R HA 0.158 4.496 4.340 -0.004 0.000 0.271 268 R C 1.025 177.334 176.300 0.015 0.000 1.129 268 R CA -0.744 55.364 56.100 0.015 0.000 1.200 268 R CB 0.412 30.720 30.300 0.013 0.000 1.146 268 R HN 0.466 nan 8.270 nan 0.000 0.581 269 L N 1.509 122.739 121.223 0.012 0.000 1.990 269 L HA -0.131 4.207 4.340 -0.004 0.000 0.213 269 L C 2.031 178.914 176.870 0.021 0.000 1.072 269 L CA 2.636 57.483 54.840 0.012 0.000 0.755 269 L CB -1.282 40.781 42.059 0.007 0.000 0.889 269 L HN 0.896 nan 8.230 nan 0.000 0.432 270 G N -1.554 107.259 108.800 0.022 0.000 2.479 270 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.220 270 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.220 270 G C 1.129 176.048 174.900 0.032 0.000 1.115 270 G CA 0.845 45.961 45.100 0.027 0.000 0.757 270 G HN 0.486 nan 8.290 nan 0.000 0.560 271 D N -0.191 120.226 120.400 0.029 0.000 2.348 271 D HA 0.059 4.697 4.640 -0.004 0.000 0.216 271 D C 2.236 178.561 176.300 0.041 0.000 0.970 271 D CA 0.644 54.663 54.000 0.031 0.000 0.889 271 D CB 0.181 40.995 40.800 0.024 0.000 0.912 271 D HN 0.394 nan 8.370 nan 0.000 0.524 272 M N -0.670 118.958 119.600 0.047 0.000 2.777 272 M HA 0.228 4.705 4.480 -0.004 0.000 0.244 272 M C 0.310 176.673 176.300 0.105 0.000 1.457 272 M CA 0.221 55.555 55.300 0.056 0.000 1.174 272 M CB 1.135 33.750 32.600 0.024 0.000 1.321 272 M HN -0.188 nan 8.290 nan 0.000 0.546 273 A N 0.585 123.467 122.820 0.103 0.000 2.311 273 A HA 0.551 4.868 4.320 -0.004 0.000 0.306 273 A C 0.275 177.925 177.584 0.110 0.000 1.189 273 A CA -0.625 51.513 52.037 0.169 0.000 0.791 273 A CB 0.592 19.673 19.000 0.134 0.000 1.172 273 A HN 0.370 nan 8.150 nan 0.000 0.481 274 R N 1.122 121.682 120.500 0.100 0.000 2.290 274 R HA 0.140 4.478 4.340 -0.004 0.000 0.197 274 R C 0.593 176.912 176.300 0.031 0.000 0.913 274 R CA 0.992 57.121 56.100 0.049 0.000 1.040 274 R CB 0.309 30.627 30.300 0.029 0.000 0.992 274 R HN 0.769 nan 8.270 nan 0.000 0.500 275 S N -1.047 114.674 115.700 0.036 0.000 2.685 275 S HA 0.255 4.723 4.470 -0.004 0.000 0.282 275 S C -0.395 174.230 174.600 0.041 0.000 1.159 275 S CA -0.919 57.295 58.200 0.025 0.000 0.833 275 S CB 1.969 65.171 63.200 0.003 0.000 1.151 275 S HN -0.185 nan 8.310 nan 0.000 0.485 276 D N 0.680 121.099 120.400 0.032 0.000 2.355 276 D HA 0.124 4.761 4.640 -0.004 0.000 0.218 276 D C -0.245 176.083 176.300 0.047 0.000 1.004 276 D CA 0.553 54.576 54.000 0.039 0.000 0.880 276 D CB -0.515 40.302 40.800 0.028 0.000 0.911 276 D HN 0.614 nan 8.370 nan 0.000 0.528 277 N N 0.293 119.015 118.700 0.038 0.000 2.968 277 N HA 0.169 4.907 4.740 -0.004 0.000 0.271 277 N C -1.054 174.489 175.510 0.054 0.000 1.174 277 N CA -0.103 52.969 53.050 0.038 0.000 1.096 277 N CB 0.918 39.416 38.487 0.018 0.000 1.403 277 N HN -0.182 nan 8.380 nan 0.000 0.522 278 V N 1.995 121.964 119.914 0.092 0.000 2.555 278 V HA 0.449 4.567 4.120 -0.004 0.000 0.302 278 V C 0.110 176.283 176.094 0.131 0.000 1.038 278 V CA -0.832 61.553 62.300 0.141 0.000 0.887 278 V CB 1.794 33.735 31.823 0.196 0.000 0.991 278 V HN 0.350 nan 8.190 nan 0.000 0.434 279 I N 4.778 125.417 120.570 0.116 0.000 2.378 279 I HA 0.463 4.631 4.170 -0.004 0.000 0.291 279 I C -0.879 175.314 176.117 0.127 0.000 0.992 279 I CA -0.262 61.114 61.300 0.127 0.000 1.154 279 I CB 1.407 39.499 38.000 0.153 0.000 1.315 279 I HN 0.573 nan 8.210 nan 0.000 0.448 280 F N 5.972 125.935 119.950 0.022 0.000 2.482 280 F HA 0.656 5.181 4.527 -0.004 0.000 0.331 280 F C -0.281 175.535 175.800 0.026 0.000 1.115 280 F CA -0.178 57.824 58.000 0.002 0.000 0.955 280 F CB 1.665 40.664 39.000 -0.002 0.000 1.136 280 F HN 0.363 nan 8.300 nan 0.000 0.452 281 S N 4.262 119.586 115.700 -0.627 0.000 2.557 281 S HA 0.896 5.363 4.470 -0.004 0.000 0.291 281 S C -1.360 172.887 174.600 -0.588 0.000 1.116 281 S CA -0.347 57.642 58.200 -0.352 0.000 0.992 281 S CB 1.233 64.358 63.200 -0.125 0.000 1.028 281 S HN 1.072 nan 8.310 nan 0.000 0.484 282 A N 3.323 125.986 122.820 -0.262 0.000 2.427 282 A HA 0.741 5.059 4.320 -0.004 0.000 0.298 282 A C -0.625 176.947 177.584 -0.020 0.000 1.036 282 A CA -0.608 51.338 52.037 -0.152 0.000 0.701 282 A CB 1.648 20.651 19.000 0.006 0.000 1.250 282 A HN 0.616 nan 8.150 nan 0.000 0.412 283 T N 1.524 116.067 114.554 -0.018 0.000 2.807 283 T HA 0.622 4.969 4.350 -0.004 0.000 0.279 283 T C 0.560 175.269 174.700 0.015 0.000 0.993 283 T CA 0.067 62.172 62.100 0.008 0.000 0.970 283 T CB 1.669 70.539 68.868 0.005 0.000 0.950 283 T HN 1.095 nan 8.240 nan 0.000 0.441 284 G N 1.550 110.362 108.800 0.020 0.000 2.432 284 G HA2 0.475 4.433 3.960 -0.004 0.000 0.257 284 G HA3 0.475 4.433 3.960 -0.004 0.000 0.257 284 G C 0.650 175.559 174.900 0.015 0.000 1.238 284 G CA -0.464 44.650 45.100 0.023 0.000 0.838 284 G HN 0.784 nan 8.290 nan 0.000 0.547 285 I N 0.525 121.119 120.570 0.040 0.000 2.499 285 I HA 0.098 4.266 4.170 -0.004 0.000 0.243 285 I C 1.611 177.789 176.117 0.102 0.000 1.085 285 I CA 0.862 62.209 61.300 0.078 0.000 1.422 285 I CB -0.001 38.064 38.000 0.109 0.000 1.165 285 I HN 0.551 nan 8.210 nan 0.000 0.440 286 T N -0.886 113.720 114.554 0.088 0.000 2.940 286 T HA 0.357 4.705 4.350 -0.004 0.000 0.288 286 T C -0.345 174.385 174.700 0.049 0.000 1.033 286 T CA -0.851 61.297 62.100 0.079 0.000 1.033 286 T CB 2.250 71.165 68.868 0.079 0.000 1.079 286 T HN -0.001 nan 8.240 nan 0.000 0.496 287 K N 0.350 120.774 120.400 0.040 0.000 2.448 287 K HA 0.485 4.803 4.320 -0.004 0.000 0.278 287 K C 0.367 176.984 176.600 0.030 0.000 1.009 287 K CA 0.248 56.552 56.287 0.029 0.000 0.995 287 K CB -0.345 32.168 32.500 0.023 0.000 0.917 287 K HN 0.942 nan 8.250 nan 0.000 0.481 288 G N 2.033 110.850 108.800 0.029 0.000 2.782 288 G HA2 0.090 4.048 3.960 -0.004 0.000 0.304 288 G HA3 0.090 4.048 3.960 -0.004 0.000 0.304 288 G C -0.505 174.413 174.900 0.029 0.000 1.315 288 G CA -0.520 44.597 45.100 0.029 0.000 0.791 288 G HN 0.620 nan 8.290 nan 0.000 0.519 289 D N -0.673 119.746 120.400 0.032 0.000 2.182 289 D HA -0.103 4.535 4.640 -0.004 0.000 0.201 289 D C 2.244 178.569 176.300 0.041 0.000 0.986 289 D CA 0.911 54.934 54.000 0.038 0.000 0.847 289 D CB 0.293 41.121 40.800 0.048 0.000 0.942 289 D HN 0.098 nan 8.370 nan 0.000 0.467 290 L N -0.731 120.519 121.223 0.045 0.000 2.253 290 L HA 0.228 4.566 4.340 -0.004 0.000 0.205 290 L C 0.366 177.265 176.870 0.049 0.000 1.078 290 L CA 0.865 55.734 54.840 0.050 0.000 0.805 290 L CB 0.295 42.392 42.059 0.063 0.000 0.963 290 L HN -0.134 nan 8.230 nan 0.000 0.459 291 L N -0.424 120.826 121.223 0.045 0.000 2.434 291 L HA 0.360 4.698 4.340 -0.004 0.000 0.260 291 L C -0.490 176.397 176.870 0.028 0.000 0.983 291 L CA -0.894 53.971 54.840 0.040 0.000 0.820 291 L CB 1.912 44.000 42.059 0.048 0.000 1.361 291 L HN -0.173 nan 8.230 nan 0.000 0.410 292 E N 1.272 121.484 120.200 0.020 0.000 2.392 292 E HA 0.177 4.525 4.350 -0.004 0.000 0.264 292 E C 0.125 176.725 176.600 0.001 0.000 1.024 292 E CA 0.002 56.407 56.400 0.009 0.000 0.903 292 E CB 1.247 30.948 29.700 0.001 0.000 0.963 292 E HN 0.747 nan 8.360 nan 0.000 0.432 293 G N 2.017 110.815 108.800 -0.002 0.000 2.634 293 G HA2 0.274 4.232 3.960 -0.004 0.000 0.255 293 G HA3 0.274 4.232 3.960 -0.004 0.000 0.255 293 G C 0.183 175.037 174.900 -0.076 0.000 1.205 293 G CA -0.641 44.451 45.100 -0.013 0.000 0.884 293 G HN 0.450 nan 8.290 nan 0.000 0.549 294 I N 0.734 121.207 120.570 -0.162 0.000 2.496 294 I HA 0.193 4.361 4.170 -0.004 0.000 0.285 294 I C 0.850 176.744 176.117 -0.372 0.000 1.080 294 I CA 0.132 61.206 61.300 -0.377 0.000 1.404 294 I CB 1.227 38.757 38.000 -0.782 0.000 1.403 294 I HN 0.473 nan 8.210 nan 0.000 0.539 295 S N 7.272 122.810 115.700 -0.270 0.000 2.501 295 S HA 0.661 5.129 4.470 -0.004 0.000 0.301 295 S C -0.543 173.954 174.600 -0.171 0.000 1.096 295 S CA -0.928 57.173 58.200 -0.164 0.000 1.063 295 S CB 2.068 65.221 63.200 -0.078 0.000 1.042 295 S HN 0.695 nan 8.310 nan 0.000 0.494 296 R N 1.557 122.023 120.500 -0.057 0.000 2.502 296 R HA 0.385 4.723 4.340 -0.004 0.000 0.300 296 R C -1.304 175.000 176.300 0.007 0.000 0.984 296 R CA -0.459 55.631 56.100 -0.017 0.000 0.882 296 R CB 1.026 31.375 30.300 0.082 0.000 1.180 296 R HN 0.769 nan 8.270 nan 0.000 0.444 297 K N 3.620 124.008 120.400 -0.020 0.000 2.423 297 K HA 0.267 4.585 4.320 -0.004 0.000 0.234 297 K C 0.412 177.005 176.600 -0.011 0.000 1.051 297 K CA 0.083 56.363 56.287 -0.012 0.000 1.021 297 K CB 1.649 34.137 32.500 -0.020 0.000 1.474 297 K HN 0.954 nan 8.250 nan 0.000 0.474 298 G N 3.912 112.713 108.800 0.002 0.000 2.889 298 G HA2 -0.493 3.465 3.960 -0.004 0.000 0.308 298 G HA3 -0.493 3.465 3.960 -0.004 0.000 0.308 298 G C 0.750 175.652 174.900 0.004 0.000 1.248 298 G CA 0.826 45.929 45.100 0.004 0.000 0.982 298 G HN 0.727 nan 8.290 nan 0.000 0.571 299 N N 0.374 119.077 118.700 0.004 0.000 2.392 299 N HA 0.360 5.097 4.740 -0.004 0.000 0.177 299 N C 0.846 176.338 175.510 -0.030 0.000 1.066 299 N CA 0.438 53.496 53.050 0.014 0.000 0.895 299 N CB 0.308 38.827 38.487 0.055 0.000 0.988 299 N HN 0.590 nan 8.380 nan 0.000 0.457 300 I N 1.107 121.622 120.570 -0.092 0.000 2.339 300 I HA 0.461 4.629 4.170 -0.004 0.000 0.290 300 I C -0.426 175.608 176.117 -0.137 0.000 0.994 300 I CA -0.966 60.206 61.300 -0.213 0.000 1.191 300 I CB 1.648 39.451 38.000 -0.329 0.000 1.343 300 I HN 0.082 nan 8.210 nan 0.000 0.458 301 A N 4.345 127.100 122.820 -0.109 0.000 2.325 301 A HA 0.852 5.170 4.320 -0.004 0.000 0.333 301 A C -0.068 177.506 177.584 -0.017 0.000 1.155 301 A CA -0.487 51.501 52.037 -0.082 0.000 0.814 301 A CB 1.109 20.050 19.000 -0.098 0.000 1.206 301 A HN 0.684 nan 8.150 nan 0.000 0.482 302 T N -0.780 113.741 114.554 -0.055 0.000 2.885 302 T HA 0.796 5.144 4.350 -0.004 0.000 0.285 302 T C -0.196 174.503 174.700 -0.001 0.000 1.019 302 T CA -0.125 61.967 62.100 -0.014 0.000 1.010 302 T CB 1.439 70.267 68.868 -0.066 0.000 1.022 302 T HN 1.212 nan 8.240 nan 0.000 0.466 303 T N -0.770 113.825 114.554 0.067 0.000 2.906 303 T HA 0.662 5.010 4.350 -0.004 0.000 0.295 303 T C -1.028 173.690 174.700 0.030 0.000 1.061 303 T CA -0.908 61.225 62.100 0.054 0.000 1.000 303 T CB 2.198 71.168 68.868 0.172 0.000 1.103 303 T HN 0.894 nan 8.240 nan 0.000 0.486 304 E N 0.677 120.887 120.200 0.017 0.000 2.199 304 E HA 0.550 4.898 4.350 -0.004 0.000 0.269 304 E C -1.239 175.381 176.600 0.033 0.000 0.899 304 E CA -0.714 55.699 56.400 0.021 0.000 0.772 304 E CB 1.590 31.299 29.700 0.015 0.000 1.155 304 E HN 0.707 nan 8.360 nan 0.000 0.408 305 T N 4.177 118.755 114.554 0.039 0.000 2.812 305 T HA 0.279 4.627 4.350 -0.004 0.000 0.282 305 T C -0.927 173.809 174.700 0.061 0.000 0.990 305 T CA -0.605 61.522 62.100 0.046 0.000 0.960 305 T CB 0.802 69.698 68.868 0.045 0.000 0.948 305 T HN 0.395 nan 8.240 nan 0.000 0.438 306 L N 4.778 126.052 121.223 0.085 0.000 2.278 306 L HA 0.642 4.980 4.340 -0.004 0.000 0.287 306 L C -1.126 175.836 176.870 0.154 0.000 1.072 306 L CA -0.528 54.388 54.840 0.126 0.000 0.819 306 L CB 0.397 42.560 42.059 0.173 0.000 1.176 306 L HN 0.513 nan 8.230 nan 0.000 0.435 307 L N 7.021 128.325 121.223 0.135 0.000 2.342 307 L HA 0.607 4.945 4.340 -0.004 0.000 0.276 307 L C -0.983 175.980 176.870 0.155 0.000 0.997 307 L CA 0.022 54.948 54.840 0.143 0.000 0.838 307 L CB 1.097 43.217 42.059 0.101 0.000 1.224 307 L HN 0.561 nan 8.230 nan 0.000 0.416 308 I N 4.676 125.375 120.570 0.215 0.000 2.433 308 I HA 0.522 4.690 4.170 -0.004 0.000 0.292 308 I C -0.251 175.960 176.117 0.158 0.000 1.001 308 I CA -0.630 60.771 61.300 0.169 0.000 1.119 308 I CB 1.821 39.912 38.000 0.153 0.000 1.289 308 I HN 0.523 nan 8.210 nan 0.000 0.438 309 R N 3.382 123.948 120.500 0.110 0.000 2.439 309 R HA 0.394 4.732 4.340 -0.004 0.000 0.310 309 R C 0.997 177.342 176.300 0.074 0.000 0.955 309 R CA -0.302 55.859 56.100 0.101 0.000 0.853 309 R CB 1.688 32.043 30.300 0.092 0.000 1.171 309 R HN 0.860 nan 8.270 nan 0.000 0.449 310 G N 2.794 111.639 108.800 0.075 0.000 2.442 310 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.219 310 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.219 310 G C 0.906 175.831 174.900 0.043 0.000 1.141 310 G CA 0.477 45.609 45.100 0.054 0.000 0.763 310 G HN 0.529 nan 8.290 nan 0.000 0.554 311 K N 0.494 120.922 120.400 0.046 0.000 2.611 311 K HA 0.080 4.398 4.320 -0.004 0.000 0.193 311 K C 0.531 177.150 176.600 0.032 0.000 1.026 311 K CA 0.548 56.856 56.287 0.036 0.000 1.063 311 K CB -0.100 32.423 32.500 0.038 0.000 0.839 311 K HN 0.495 nan 8.250 nan 0.000 0.505 312 S N -1.083 114.637 115.700 0.033 0.000 2.661 312 S HA 0.260 4.728 4.470 -0.004 0.000 0.268 312 S C -0.183 174.432 174.600 0.025 0.000 1.162 312 S CA -1.112 57.105 58.200 0.029 0.000 0.817 312 S CB 1.003 64.223 63.200 0.032 0.000 1.141 312 S HN 0.248 nan 8.310 nan 0.000 0.477 313 R N 0.237 120.750 120.500 0.022 0.000 2.515 313 R HA 0.357 4.695 4.340 -0.004 0.000 0.294 313 R C -0.697 175.615 176.300 0.019 0.000 1.021 313 R CA -0.359 55.752 56.100 0.018 0.000 1.081 313 R CB -0.287 30.022 30.300 0.015 0.000 1.263 313 R HN 0.571 nan 8.270 nan 0.000 0.557 314 T N 1.477 116.046 114.554 0.025 0.000 3.105 314 T HA 0.453 4.801 4.350 -0.004 0.000 0.321 314 T C -0.687 174.034 174.700 0.036 0.000 1.135 314 T CA -0.495 61.621 62.100 0.028 0.000 1.053 314 T CB 2.045 70.930 68.868 0.028 0.000 1.133 314 T HN 0.086 nan 8.240 nan 0.000 0.463 315 I N 2.767 123.358 120.570 0.034 0.000 2.406 315 I HA 0.534 4.702 4.170 -0.004 0.000 0.290 315 I C 0.082 176.224 176.117 0.043 0.000 0.999 315 I CA -0.810 60.515 61.300 0.042 0.000 1.124 315 I CB 1.771 39.790 38.000 0.031 0.000 1.289 315 I HN 0.287 nan 8.210 nan 0.000 0.441 316 R N 5.291 125.823 120.500 0.055 0.000 2.637 316 R HA 0.639 4.977 4.340 -0.004 0.000 0.291 316 R C -0.775 175.556 176.300 0.052 0.000 0.963 316 R CA -0.915 55.214 56.100 0.047 0.000 0.901 316 R CB 2.303 32.632 30.300 0.048 0.000 1.160 316 R HN 0.497 nan 8.270 nan 0.000 0.457 317 R N 2.758 123.282 120.500 0.039 0.000 2.393 317 R HA 0.439 4.777 4.340 -0.004 0.000 0.315 317 R C -0.684 175.633 176.300 0.028 0.000 0.952 317 R CA -0.433 55.690 56.100 0.038 0.000 0.842 317 R CB 1.270 31.590 30.300 0.033 0.000 1.163 317 R HN 0.463 nan 8.270 nan 0.000 0.450 318 I N 3.909 124.496 120.570 0.029 0.000 2.355 318 I HA 0.192 4.360 4.170 -0.004 0.000 0.288 318 I C -0.229 175.892 176.117 0.007 0.000 0.999 318 I CA -0.888 60.422 61.300 0.016 0.000 1.163 318 I CB 1.653 39.665 38.000 0.020 0.000 1.316 318 I HN 0.278 nan 8.210 nan 0.000 0.454 319 Q N 5.517 125.312 119.800 -0.009 0.000 2.398 319 Q HA 0.413 4.750 4.340 -0.004 0.000 0.251 319 Q C -0.756 175.207 176.000 -0.061 0.000 0.999 319 Q CA -0.327 55.461 55.803 -0.025 0.000 0.874 319 Q CB 1.596 30.321 28.738 -0.022 0.000 1.215 319 Q HN 0.513 nan 8.270 nan 0.000 0.470 320 S N 2.888 118.529 115.700 -0.099 0.000 2.475 320 S HA 0.589 5.057 4.470 -0.004 0.000 0.298 320 S C 0.246 174.639 174.600 -0.346 0.000 1.119 320 S CA -0.649 57.401 58.200 -0.249 0.000 1.085 320 S CB 1.086 64.060 63.200 -0.377 0.000 1.028 320 S HN 0.459 nan 8.310 nan 0.000 0.489 321 I N 4.026 124.399 120.570 -0.329 0.000 2.328 321 I HA 0.238 4.406 4.170 -0.004 0.000 0.287 321 I C -0.234 175.653 176.117 -0.384 0.000 1.012 321 I CA -0.449 60.674 61.300 -0.296 0.000 1.195 321 I CB 0.597 38.485 38.000 -0.187 0.000 1.350 321 I HN 0.547 nan 8.210 nan 0.000 0.464 322 H N 6.777 125.741 119.070 -0.178 0.000 2.594 322 H HA 0.189 4.743 4.556 -0.003 0.000 0.304 322 H C -1.003 174.194 175.328 -0.219 0.000 1.068 322 H CA -0.484 55.498 56.048 -0.111 0.000 1.308 322 H CB 0.701 30.422 29.762 -0.068 0.000 1.409 322 H HN 0.445 nan 8.280 nan 0.000 0.460 323 Y N 3.874 124.222 120.300 0.080 0.000 2.568 323 Y HA 0.050 4.598 4.550 -0.004 0.000 0.338 323 Y C 1.072 177.004 175.900 0.052 0.000 1.245 323 Y CA -0.256 57.872 58.100 0.048 0.000 1.667 323 Y CB -0.322 38.151 38.460 0.022 0.000 1.568 323 Y HN 0.385 nan 8.280 nan 0.000 0.471 324 L N 0.000 121.285 121.223 0.103 0.000 2.949 324 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 324 L CA 0.000 54.885 54.840 0.076 0.000 0.813 324 L CB 0.000 42.079 42.059 0.034 0.000 0.961 324 L HN 0.000 nan 8.230 nan 0.000 0.502