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 2c1v_1_B DATA FIRST_RESID 4 DATA SEQUENCE AIDNGALREE AKGVFEAIPE KMTAIKQTED NPEGVPLTAE KIELGKVLFF DATA SEQUENCE DPRMSSSGLI SCQTCHNVGL GGVDGLPTSI GHGWQKGPRN APTMLNAIFN DATA SEQUENCE AAQFWDGRAA DLAEQAKGPV QAGVEMSNTP DQVVKTINSM PEYVEAFKAA DATA SEQUENCE FPEEADPVTF DNFAAAIEQF EATLITPNSA FDRFLAGDDA AMTDQEKRGL DATA SEQUENCE QAFMETGCTA CHYGVNFGGQ DYHPFGLIAK PGAEVLPAGD TGRFEVTRTT DATA SEQUENCE DDEYVFRAAP LRNVALTAPY FHSGVVWELA EAVKIMSSAQ IGTELTDQQA DATA SEQUENCE EDITAFLGTL TGEQPVIDHP ILPVRTGTTP LPTPM 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.594 177.584 0.016 0.000 1.274 4 A CA 0.000 52.045 52.037 0.013 0.000 0.836 4 A CB 0.000 19.006 19.000 0.010 0.000 0.831 5 I N 2.539 123.120 120.570 0.018 0.000 2.312 5 I HA 0.322 4.491 4.170 -0.001 0.000 0.290 5 I C -1.048 175.095 176.117 0.042 0.000 1.008 5 I CA -0.131 61.184 61.300 0.025 0.000 1.226 5 I CB 1.415 39.422 38.000 0.012 0.000 1.371 5 I HN 0.459 nan 8.210 nan 0.000 0.468 6 D N 6.589 127.022 120.400 0.054 0.000 2.427 6 D HA 0.130 4.769 4.640 -0.001 0.000 0.226 6 D C 0.593 176.957 176.300 0.107 0.000 1.076 6 D CA -0.348 53.691 54.000 0.065 0.000 0.849 6 D CB 0.907 41.737 40.800 0.049 0.000 1.052 6 D HN 0.430 nan 8.370 nan 0.000 0.515 7 N N 2.857 121.639 118.700 0.136 0.000 2.061 7 N HA -0.168 4.571 4.740 -0.001 0.000 0.193 7 N C 1.813 177.436 175.510 0.188 0.000 1.030 7 N CA 1.455 54.652 53.050 0.245 0.000 0.856 7 N CB -0.357 38.275 38.487 0.241 0.000 1.023 7 N HN 0.619 nan 8.380 nan 0.000 0.424 8 G N 0.463 109.315 108.800 0.085 0.000 2.421 8 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.216 8 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.216 8 G C 1.672 176.603 174.900 0.052 0.000 1.171 8 G CA 1.272 46.393 45.100 0.035 0.000 0.775 8 G HN 0.482 nan 8.290 nan 0.000 0.543 9 A N 0.198 123.058 122.820 0.065 0.000 1.930 9 A HA 0.122 4.441 4.320 -0.001 0.000 0.217 9 A C 2.346 179.988 177.584 0.096 0.000 1.175 9 A CA 1.564 53.638 52.037 0.062 0.000 0.627 9 A CB -0.411 18.619 19.000 0.050 0.000 0.815 9 A HN 0.384 nan 8.150 nan 0.000 0.443 10 L N -0.026 121.286 121.223 0.147 0.000 2.017 10 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 10 L C 2.506 179.550 176.870 0.290 0.000 1.073 10 L CA 2.428 57.395 54.840 0.211 0.000 0.745 10 L CB -0.574 41.630 42.059 0.241 0.000 0.894 10 L HN 0.494 nan 8.230 nan 0.000 0.432 11 R N -0.564 120.102 120.500 0.277 0.000 2.081 11 R HA -0.226 4.113 4.340 -0.001 0.000 0.235 11 R C 2.320 178.673 176.300 0.088 0.000 1.131 11 R CA 1.834 58.017 56.100 0.137 0.000 0.960 11 R CB -0.333 29.859 30.300 -0.180 0.000 0.856 11 R HN 0.586 nan 8.270 nan 0.000 0.436 12 E N 0.307 120.542 120.200 0.058 0.000 2.077 12 E HA -0.257 4.093 4.350 -0.001 0.000 0.193 12 E C 1.828 178.458 176.600 0.049 0.000 0.989 12 E CA 1.529 57.950 56.400 0.034 0.000 0.800 12 E CB 0.002 29.713 29.700 0.018 0.000 0.746 12 E HN 0.455 nan 8.360 nan 0.000 0.452 13 E N -0.236 120.008 120.200 0.073 0.000 2.051 13 E HA -0.208 4.141 4.350 -0.001 0.000 0.192 13 E C 1.939 178.578 176.600 0.066 0.000 0.991 13 E CA 1.051 57.483 56.400 0.055 0.000 0.799 13 E CB -0.153 29.588 29.700 0.069 0.000 0.748 13 E HN 0.341 nan 8.360 nan 0.000 0.449 14 A N 1.101 124.042 122.820 0.201 0.000 1.933 14 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 14 A C 2.009 179.754 177.584 0.268 0.000 1.175 14 A CA 1.538 53.803 52.037 0.379 0.000 0.628 14 A CB -0.339 19.088 19.000 0.711 0.000 0.814 14 A HN 0.128 nan 8.150 nan 0.000 0.444 15 K N -0.790 119.710 120.400 0.167 0.000 2.280 15 K HA -0.079 4.240 4.320 -0.001 0.000 0.202 15 K C 1.883 178.497 176.600 0.024 0.000 1.047 15 K CA 0.823 57.169 56.287 0.098 0.000 0.942 15 K CB -0.297 32.227 32.500 0.040 0.000 0.739 15 K HN 0.490 nan 8.250 nan 0.000 0.457 16 G N 0.367 109.153 108.800 -0.024 0.000 2.534 16 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.217 16 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.217 16 G C 1.313 176.124 174.900 -0.148 0.000 1.128 16 G CA 1.016 46.072 45.100 -0.074 0.000 0.784 16 G HN 0.285 nan 8.290 nan 0.000 0.542 17 V N -4.690 115.064 119.914 -0.267 0.000 3.480 17 V HA 0.559 4.679 4.120 -0.001 0.000 0.263 17 V C 0.343 176.151 176.094 -0.477 0.000 1.442 17 V CA -0.488 61.533 62.300 -0.465 0.000 1.053 17 V CB -0.265 31.126 31.823 -0.720 0.000 0.846 17 V HN -0.056 nan 8.190 nan 0.000 0.440 18 F N 0.707 120.667 119.950 0.018 0.000 2.639 18 F HA 0.861 5.388 4.527 -0.000 0.000 0.339 18 F C 0.205 176.056 175.800 0.084 0.000 1.071 18 F CA -1.446 56.535 58.000 -0.032 0.000 0.994 18 F CB 1.364 40.353 39.000 -0.018 0.000 1.341 18 F HN -0.034 nan 8.300 nan 0.000 0.498 19 E N -0.172 120.223 120.200 0.325 0.000 2.383 19 E HA 0.673 5.023 4.350 -0.001 0.000 0.275 19 E C -1.300 175.432 176.600 0.221 0.000 0.918 19 E CA -1.248 55.268 56.400 0.194 0.000 0.764 19 E CB 2.676 32.413 29.700 0.061 0.000 1.252 19 E HN 0.678 nan 8.360 nan 0.000 0.449 20 A N 2.303 125.198 122.820 0.127 0.000 2.351 20 A HA 0.338 4.657 4.320 -0.001 0.000 0.257 20 A C 0.162 177.740 177.584 -0.011 0.000 1.087 20 A CA -0.431 51.660 52.037 0.090 0.000 0.798 20 A CB 0.239 19.253 19.000 0.024 0.000 1.033 20 A HN 0.456 nan 8.150 nan 0.000 0.488 21 I N 2.959 123.524 120.570 -0.009 0.000 2.618 21 I HA 0.110 4.280 4.170 -0.001 0.000 0.284 21 I C -1.625 174.465 176.117 -0.045 0.000 1.146 21 I CA -1.221 60.031 61.300 -0.080 0.000 1.425 21 I CB 0.089 38.103 38.000 0.024 0.000 1.383 21 I HN 0.483 nan 8.210 nan 0.000 0.562 22 P HA 0.081 nan 4.420 nan 0.000 0.270 22 P C 0.408 177.730 177.300 0.036 0.000 1.223 22 P CA -0.216 62.886 63.100 0.003 0.000 0.785 22 P CB 1.027 32.745 31.700 0.030 0.000 0.923 23 E N 0.396 120.609 120.200 0.021 0.000 2.107 23 E HA -0.047 4.302 4.350 -0.001 0.000 0.191 23 E C 0.465 177.079 176.600 0.022 0.000 0.982 23 E CA 1.490 57.900 56.400 0.017 0.000 0.809 23 E CB 0.081 29.784 29.700 0.005 0.000 0.756 23 E HN 0.389 nan 8.360 nan 0.000 0.459 24 K N -0.494 119.923 120.400 0.028 0.000 2.522 24 K HA 0.443 4.762 4.320 -0.001 0.000 0.275 24 K C -0.373 176.247 176.600 0.034 0.000 1.006 24 K CA -0.690 55.608 56.287 0.020 0.000 0.890 24 K CB 1.769 34.271 32.500 0.005 0.000 1.475 24 K HN -0.116 nan 8.250 nan 0.000 0.441 25 M N 1.139 120.747 119.600 0.013 0.000 2.465 25 M HA 0.354 4.833 4.480 -0.001 0.000 0.316 25 M C 0.497 176.792 176.300 -0.009 0.000 1.121 25 M CA -0.383 54.923 55.300 0.010 0.000 0.934 25 M CB 1.359 33.945 32.600 -0.024 0.000 1.692 25 M HN 0.774 nan 8.290 nan 0.000 0.444 26 T N -2.020 112.532 114.554 -0.004 0.000 3.046 26 T HA 0.669 5.018 4.350 -0.001 0.000 0.270 26 T C 0.230 174.921 174.700 -0.015 0.000 0.920 26 T CA 0.022 62.114 62.100 -0.013 0.000 0.874 26 T CB 0.574 69.437 68.868 -0.007 0.000 1.214 26 T HN 0.747 nan 8.240 nan 0.000 0.536 27 A N 1.368 124.183 122.820 -0.009 0.000 2.606 27 A HA 0.870 5.189 4.320 -0.001 0.000 0.293 27 A C -1.383 176.195 177.584 -0.010 0.000 1.082 27 A CA -1.174 50.857 52.037 -0.010 0.000 0.685 27 A CB 1.264 20.264 19.000 -0.000 0.000 1.284 27 A HN 0.754 nan 8.150 nan 0.000 0.408 28 I N -2.811 117.749 120.570 -0.017 0.000 3.174 28 I HA 0.720 4.889 4.170 -0.001 0.000 0.313 28 I C -0.207 175.904 176.117 -0.010 0.000 1.155 28 I CA -1.262 60.023 61.300 -0.023 0.000 0.977 28 I CB 2.016 39.981 38.000 -0.060 0.000 1.248 28 I HN 0.737 nan 8.210 nan 0.000 0.453 29 K N 0.791 121.187 120.400 -0.007 0.000 3.096 29 K HA -0.183 4.137 4.320 -0.001 0.000 0.266 29 K C -0.744 175.864 176.600 0.013 0.000 1.043 29 K CA 0.614 56.902 56.287 0.002 0.000 0.758 29 K CB -1.480 31.018 32.500 -0.003 0.000 1.260 29 K HN 0.682 nan 8.250 nan 0.000 0.481 30 Q N 1.215 121.028 119.800 0.022 0.000 2.323 30 Q HA 0.154 4.493 4.340 -0.001 0.000 0.257 30 Q C 0.660 176.677 176.000 0.028 0.000 1.022 30 Q CA 0.216 56.034 55.803 0.025 0.000 0.919 30 Q CB 1.024 29.780 28.738 0.030 0.000 1.220 30 Q HN 0.393 nan 8.270 nan 0.000 0.427 31 T N -1.908 112.660 114.554 0.022 0.000 2.858 31 T HA 0.268 4.617 4.350 -0.001 0.000 0.285 31 T C 0.832 175.543 174.700 0.019 0.000 1.052 31 T CA -0.904 61.210 62.100 0.023 0.000 1.009 31 T CB 1.330 70.211 68.868 0.021 0.000 1.241 31 T HN 0.392 nan 8.240 nan 0.000 0.542 32 E N 0.344 120.555 120.200 0.018 0.000 2.110 32 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 32 E C 1.446 178.054 176.600 0.013 0.000 0.988 32 E CA 1.638 58.047 56.400 0.015 0.000 0.804 32 E CB -0.222 29.486 29.700 0.014 0.000 0.745 32 E HN 0.815 nan 8.360 nan 0.000 0.458 33 D N 0.658 121.066 120.400 0.014 0.000 2.144 33 D HA -0.131 4.508 4.640 -0.001 0.000 0.200 33 D C 0.533 176.840 176.300 0.012 0.000 0.978 33 D CA 0.798 54.806 54.000 0.012 0.000 0.833 33 D CB 0.129 40.937 40.800 0.013 0.000 0.961 33 D HN -0.064 nan 8.370 nan 0.000 0.470 34 N N -0.823 117.884 118.700 0.013 0.000 2.750 34 N HA 0.203 4.942 4.740 -0.001 0.000 0.253 34 N C -2.284 173.234 175.510 0.013 0.000 1.408 34 N CA -1.697 51.360 53.050 0.012 0.000 0.780 34 N CB 1.473 39.968 38.487 0.013 0.000 1.191 34 N HN -0.121 nan 8.380 nan 0.000 0.511 35 P HA -0.101 nan 4.420 nan 0.000 0.219 35 P C 0.420 177.728 177.300 0.013 0.000 1.146 35 P CA 1.152 64.260 63.100 0.013 0.000 0.808 35 P CB 0.620 32.327 31.700 0.011 0.000 0.779 36 E N -0.429 119.777 120.200 0.010 0.000 2.285 36 E HA 0.142 4.491 4.350 -0.001 0.000 0.194 36 E C 1.498 178.103 176.600 0.009 0.000 0.997 36 E CA 0.851 57.256 56.400 0.009 0.000 0.845 36 E CB -0.841 28.863 29.700 0.007 0.000 0.782 36 E HN 0.253 nan 8.360 nan 0.000 0.491 37 G N -0.221 108.585 108.800 0.010 0.000 2.564 37 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.273 37 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.273 37 G C -0.349 174.554 174.900 0.006 0.000 1.242 37 G CA -0.116 44.990 45.100 0.009 0.000 0.951 37 G HN 0.187 nan 8.290 nan 0.000 0.564 38 V N 2.677 122.592 119.914 0.002 0.000 2.448 38 V HA 0.551 4.670 4.120 -0.001 0.000 0.295 38 V C -1.955 174.133 176.094 -0.010 0.000 1.025 38 V CA -1.062 61.238 62.300 -0.000 0.000 0.859 38 V CB 2.049 33.874 31.823 0.003 0.000 0.988 38 V HN 0.664 nan 8.190 nan 0.000 0.431 39 P HA 0.238 nan 4.420 nan 0.000 0.271 39 P C -0.549 176.729 177.300 -0.037 0.000 1.216 39 P CA -0.116 62.970 63.100 -0.023 0.000 0.776 39 P CB 0.534 32.219 31.700 -0.025 0.000 0.881 40 L N 2.472 123.671 121.223 -0.040 0.000 2.349 40 L HA 0.396 4.736 4.340 -0.001 0.000 0.275 40 L C 1.110 177.944 176.870 -0.061 0.000 1.115 40 L CA -0.020 54.788 54.840 -0.054 0.000 0.820 40 L CB 0.571 42.599 42.059 -0.051 0.000 1.135 40 L HN 0.442 nan 8.230 nan 0.000 0.445 41 T N -0.945 113.559 114.554 -0.084 0.000 2.908 41 T HA 0.538 4.887 4.350 -0.001 0.000 0.290 41 T C 0.802 175.449 174.700 -0.088 0.000 1.034 41 T CA -0.233 61.812 62.100 -0.091 0.000 1.010 41 T CB 1.989 70.781 68.868 -0.126 0.000 1.068 41 T HN 0.578 nan 8.240 nan 0.000 0.481 42 A N 1.425 124.201 122.820 -0.072 0.000 1.940 42 A HA -0.060 4.260 4.320 -0.001 0.000 0.219 42 A C 2.027 179.562 177.584 -0.082 0.000 1.176 42 A CA 1.858 53.858 52.037 -0.062 0.000 0.631 42 A CB -0.993 17.977 19.000 -0.050 0.000 0.814 42 A HN 0.925 nan 8.150 nan 0.000 0.446 43 E N -0.065 120.068 120.200 -0.111 0.000 2.072 43 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 43 E C 2.039 178.529 176.600 -0.184 0.000 0.985 43 E CA 1.480 57.797 56.400 -0.137 0.000 0.801 43 E CB -0.127 29.479 29.700 -0.156 0.000 0.750 43 E HN 0.646 nan 8.360 nan 0.000 0.452 44 K N 0.098 120.364 120.400 -0.224 0.000 2.103 44 K HA -0.000 4.319 4.320 -0.001 0.000 0.204 44 K C 2.097 178.625 176.600 -0.120 0.000 1.052 44 K CA 0.850 56.992 56.287 -0.242 0.000 0.945 44 K CB -0.076 32.256 32.500 -0.279 0.000 0.722 44 K HN 0.083 nan 8.250 nan 0.000 0.443 45 I N 1.111 121.639 120.570 -0.070 0.000 2.163 45 I HA -0.284 3.885 4.170 -0.001 0.000 0.243 45 I C 2.526 178.637 176.117 -0.011 0.000 1.085 45 I CA 1.280 62.591 61.300 0.017 0.000 1.347 45 I CB -0.164 37.854 38.000 0.030 0.000 1.044 45 I HN 0.167 nan 8.210 nan 0.000 0.408 46 E N 1.232 121.394 120.200 -0.063 0.000 2.077 46 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 46 E C 2.003 178.526 176.600 -0.129 0.000 0.989 46 E CA 1.330 57.671 56.400 -0.099 0.000 0.800 46 E CB -0.347 29.304 29.700 -0.082 0.000 0.746 46 E HN 0.303 nan 8.360 nan 0.000 0.452 47 L N 0.108 121.258 121.223 -0.121 0.000 2.046 47 L HA 0.023 4.362 4.340 -0.001 0.000 0.208 47 L C 2.218 179.027 176.870 -0.102 0.000 1.077 47 L CA 2.507 57.279 54.840 -0.112 0.000 0.747 47 L CB -1.163 40.763 42.059 -0.221 0.000 0.896 47 L HN 0.254 nan 8.230 nan 0.000 0.432 48 G N -0.820 107.908 108.800 -0.120 0.000 2.422 48 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.218 48 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.218 48 G C 1.704 176.431 174.900 -0.289 0.000 1.146 48 G CA 0.867 45.907 45.100 -0.100 0.000 0.769 48 G HN 0.482 nan 8.290 nan 0.000 0.547 49 K N 0.183 120.181 120.400 -0.671 0.000 2.026 49 K HA -0.067 4.252 4.320 -0.001 0.000 0.208 49 K C 2.539 178.966 176.600 -0.289 0.000 1.048 49 K CA 1.456 57.039 56.287 -1.174 0.000 0.929 49 K CB -0.301 31.616 32.500 -0.971 0.000 0.713 49 K HN 0.170 nan 8.250 nan 0.000 0.439 50 V N 1.949 121.784 119.914 -0.131 0.000 2.287 50 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 50 V C 2.386 178.613 176.094 0.222 0.000 1.053 50 V CA 1.769 64.102 62.300 0.055 0.000 1.027 50 V CB -0.426 31.425 31.823 0.047 0.000 0.646 50 V HN 0.328 nan 8.190 nan 0.000 0.447 51 L N -1.369 119.980 121.223 0.209 0.000 2.046 51 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 51 L C 2.370 179.346 176.870 0.176 0.000 1.077 51 L CA 1.729 56.707 54.840 0.229 0.000 0.747 51 L CB -0.609 41.486 42.059 0.060 0.000 0.896 51 L HN 0.330 nan 8.230 nan 0.000 0.432 52 F N -0.112 119.807 119.950 -0.052 0.000 2.216 52 F HA -0.206 4.320 4.527 -0.001 0.000 0.300 52 F C 1.740 177.426 175.800 -0.190 0.000 1.085 52 F CA 1.433 59.364 58.000 -0.116 0.000 1.326 52 F CB -0.031 38.888 39.000 -0.136 0.000 1.027 52 F HN -0.084 nan 8.300 nan 0.000 0.497 53 F N -0.689 119.341 119.950 0.133 0.000 2.727 53 F HA 0.134 4.660 4.527 -0.001 0.000 0.302 53 F C 0.463 176.322 175.800 0.099 0.000 1.097 53 F CA -0.198 57.836 58.000 0.057 0.000 1.330 53 F CB -0.121 38.773 39.000 -0.178 0.000 1.084 53 F HN -0.243 nan 8.300 nan 0.000 0.578 54 D N 2.106 122.661 120.400 0.259 0.000 2.396 54 D HA 0.140 4.779 4.640 -0.001 0.000 0.225 54 D C -1.745 174.677 176.300 0.204 0.000 1.121 54 D CA -2.382 51.780 54.000 0.270 0.000 0.853 54 D CB 1.476 42.486 40.800 0.351 0.000 1.043 54 D HN 0.002 nan 8.370 nan 0.000 0.500 55 P HA -0.017 nan 4.420 nan 0.000 0.237 55 P C 0.727 178.107 177.300 0.133 0.000 1.178 55 P CA 0.268 63.452 63.100 0.140 0.000 0.766 55 P CB 0.352 32.133 31.700 0.136 0.000 0.876 56 R N -0.823 119.768 120.500 0.151 0.000 2.323 56 R HA 0.193 4.533 4.340 -0.001 0.000 0.198 56 R C 1.838 178.203 176.300 0.108 0.000 0.988 56 R CA 0.366 56.542 56.100 0.128 0.000 1.041 56 R CB -0.405 29.981 30.300 0.142 0.000 0.926 56 R HN 0.134 nan 8.270 nan 0.000 0.476 57 M N 0.379 120.057 119.600 0.130 0.000 2.619 57 M HA 0.026 4.505 4.480 -0.001 0.000 0.251 57 M C 0.816 177.155 176.300 0.065 0.000 1.106 57 M CA 0.593 55.955 55.300 0.103 0.000 1.086 57 M CB -0.423 32.310 32.600 0.221 0.000 1.465 57 M HN -0.022 nan 8.290 nan 0.000 0.506 58 S N -0.290 115.458 115.700 0.079 0.000 2.654 58 S HA 0.324 4.794 4.470 -0.001 0.000 0.283 58 S C 1.258 175.890 174.600 0.053 0.000 1.180 58 S CA -0.139 58.101 58.200 0.067 0.000 1.021 58 S CB 1.551 64.812 63.200 0.102 0.000 1.018 58 S HN 0.355 nan 8.310 nan 0.000 0.532 59 S N 1.110 116.827 115.700 0.028 0.000 2.402 59 S HA -0.142 4.327 4.470 -0.001 0.000 0.229 59 S C 1.936 176.600 174.600 0.107 0.000 1.021 59 S CA 1.033 59.247 58.200 0.022 0.000 0.974 59 S CB -1.265 61.899 63.200 -0.059 0.000 0.800 59 S HN 1.086 nan 8.310 nan 0.000 0.484 60 S N 1.165 116.988 115.700 0.204 0.000 2.423 60 S HA 0.253 4.722 4.470 -0.001 0.000 0.231 60 S C 1.905 176.577 174.600 0.120 0.000 1.014 60 S CA 0.935 59.255 58.200 0.200 0.000 0.965 60 S CB -1.213 62.111 63.200 0.207 0.000 0.785 60 S HN 1.584 nan 8.310 nan 0.000 0.495 61 G N 0.382 109.248 108.800 0.110 0.000 2.179 61 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.260 61 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.260 61 G C 0.407 175.367 174.900 0.100 0.000 0.977 61 G CA 0.472 45.630 45.100 0.096 0.000 0.641 61 G HN 0.726 nan 8.290 nan 0.000 0.533 62 L N -0.117 121.168 121.223 0.104 0.000 2.749 62 L HA 0.612 4.951 4.340 -0.001 0.000 0.242 62 L C 0.720 177.650 176.870 0.100 0.000 1.103 62 L CA 0.187 55.086 54.840 0.098 0.000 0.906 62 L CB 0.456 42.568 42.059 0.089 0.000 1.228 62 L HN 0.262 nan 8.230 nan 0.000 0.517 63 I N 0.436 121.065 120.570 0.099 0.000 2.362 63 I HA 0.357 4.526 4.170 -0.001 0.000 0.289 63 I C 0.022 176.176 176.117 0.062 0.000 0.994 63 I CA -0.390 60.956 61.300 0.077 0.000 1.158 63 I CB 1.643 39.693 38.000 0.083 0.000 1.315 63 I HN 0.142 nan 8.210 nan 0.000 0.451 64 S N 3.459 119.173 115.700 0.024 0.000 2.759 64 S HA 0.329 4.798 4.470 -0.001 0.000 0.310 64 S C 0.984 175.483 174.600 -0.169 0.000 1.123 64 S CA -0.759 57.417 58.200 -0.039 0.000 0.959 64 S CB 1.427 64.610 63.200 -0.028 0.000 1.172 64 S HN 0.700 nan 8.310 nan 0.000 0.539 65 C N 0.654 119.720 119.300 -0.390 0.000 2.413 65 C HA -0.065 4.394 4.460 -0.001 0.000 0.277 65 C C 2.874 177.507 174.990 -0.596 0.000 1.265 65 C CA 1.443 60.075 59.018 -0.645 0.000 1.752 65 C CB -1.675 25.176 27.740 -1.483 0.000 1.998 65 C HN 1.042 nan 8.230 nan 0.000 0.489 66 Q N 1.492 120.892 119.800 -0.666 0.000 2.226 66 Q HA -0.137 4.202 4.340 -0.001 0.000 0.204 66 Q C 1.812 177.773 176.000 -0.064 0.000 0.975 66 Q CA 2.336 57.977 55.803 -0.270 0.000 0.866 66 Q CB -0.774 27.765 28.738 -0.332 0.000 0.915 66 Q HN 0.628 nan 8.270 nan 0.000 0.440 67 T N -0.827 113.686 114.554 -0.069 0.000 2.665 67 T HA -0.187 4.162 4.350 -0.001 0.000 0.268 67 T C 1.628 176.291 174.700 -0.062 0.000 1.035 67 T CA 1.639 63.726 62.100 -0.022 0.000 1.151 67 T CB -0.520 68.338 68.868 -0.016 0.000 0.862 67 T HN 0.451 nan 8.240 nan 0.000 0.438 68 C N 0.049 119.268 119.300 -0.134 0.000 2.735 68 C HA 0.173 4.632 4.460 -0.001 0.000 0.271 68 C C 0.973 175.698 174.990 -0.442 0.000 1.281 68 C CA -0.517 58.334 59.018 -0.277 0.000 1.719 68 C CB -0.644 26.886 27.740 -0.350 0.000 2.024 68 C HN 0.554 nan 8.230 nan 0.000 0.566 69 H N 1.269 120.333 119.070 -0.009 0.000 2.355 69 H HA 0.200 4.755 4.556 -0.001 0.000 0.232 69 H C -0.301 175.091 175.328 0.107 0.000 1.422 69 H CA -0.160 55.925 56.048 0.061 0.000 1.261 69 H CB -0.245 29.585 29.762 0.114 0.000 1.595 69 H HN 0.313 nan 8.280 nan 0.000 0.529 70 N N 2.224 121.007 118.700 0.139 0.000 2.438 70 N HA -0.055 4.684 4.740 -0.001 0.000 0.267 70 N C 1.590 177.201 175.510 0.168 0.000 1.222 70 N CA 0.109 53.248 53.050 0.149 0.000 0.930 70 N CB 1.221 39.770 38.487 0.103 0.000 1.083 70 N HN 0.270 nan 8.380 nan 0.000 0.476 71 V N 2.534 122.578 119.914 0.216 0.000 2.867 71 V HA 0.016 4.135 4.120 -0.001 0.000 0.260 71 V C 1.712 177.889 176.094 0.137 0.000 1.099 71 V CA 1.836 64.245 62.300 0.183 0.000 1.122 71 V CB -0.833 31.143 31.823 0.255 0.000 0.708 71 V HN 0.580 nan 8.190 nan 0.000 0.490 72 G N -0.214 108.669 108.800 0.139 0.000 2.880 72 G HA2 0.234 4.193 3.960 -0.001 0.000 0.209 72 G HA3 0.234 4.193 3.960 -0.001 0.000 0.209 72 G C 0.973 175.919 174.900 0.076 0.000 1.157 72 G CA 0.061 45.222 45.100 0.101 0.000 0.779 72 G HN 0.547 nan 8.290 nan 0.000 0.539 73 L N 0.609 121.878 121.223 0.077 0.000 3.154 73 L HA 0.345 4.685 4.340 -0.001 0.000 0.266 73 L C 1.478 178.378 176.870 0.050 0.000 1.300 73 L CA 0.047 54.922 54.840 0.058 0.000 1.028 73 L CB 0.459 42.553 42.059 0.057 0.000 1.412 73 L HN 0.216 nan 8.230 nan 0.000 0.564 74 G N -0.097 108.730 108.800 0.046 0.000 2.160 74 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.251 74 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.251 74 G C 0.921 175.848 174.900 0.045 0.000 1.008 74 G CA 0.325 45.444 45.100 0.031 0.000 0.724 74 G HN 0.799 nan 8.290 nan 0.000 0.514 75 G N -2.861 105.986 108.800 0.078 0.000 2.147 75 G HA2 0.173 4.132 3.960 -0.001 0.000 0.244 75 G HA3 0.173 4.132 3.960 -0.001 0.000 0.244 75 G C 0.847 175.860 174.900 0.188 0.000 1.005 75 G CA 1.340 46.517 45.100 0.130 0.000 0.713 75 G HN 2.413 nan 8.290 nan 0.000 0.515 76 V N -4.245 115.731 119.914 0.103 0.000 3.165 76 V HA 0.900 5.020 4.120 -0.001 0.000 0.309 76 V C 0.662 176.747 176.094 -0.014 0.000 1.267 76 V CA 0.239 62.560 62.300 0.035 0.000 1.067 76 V CB 1.829 33.667 31.823 0.026 0.000 1.082 76 V HN 0.217 nan 8.190 nan 0.000 0.451 77 D N -0.530 119.831 120.400 -0.064 0.000 2.389 77 D HA 0.276 4.915 4.640 -0.001 0.000 0.206 77 D C 1.413 177.707 176.300 -0.011 0.000 1.055 77 D CA 0.819 54.790 54.000 -0.049 0.000 0.856 77 D CB 0.309 41.051 40.800 -0.096 0.000 0.957 77 D HN 1.938 nan 8.370 nan 0.000 0.509 78 G N 0.368 109.160 108.800 -0.015 0.000 2.153 78 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.252 78 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.252 78 G C -0.071 174.874 174.900 0.075 0.000 0.994 78 G CA 0.601 45.717 45.100 0.026 0.000 0.698 78 G HN 0.409 nan 8.290 nan 0.000 0.521 79 L N -1.183 120.038 121.223 -0.003 0.000 2.334 79 L HA 0.424 4.763 4.340 -0.001 0.000 0.270 79 L C -0.872 175.937 176.870 -0.102 0.000 1.018 79 L CA -2.528 52.324 54.840 0.020 0.000 0.811 79 L CB 1.434 43.480 42.059 -0.021 0.000 1.271 79 L HN -0.174 nan 8.230 nan 0.000 0.443 80 P HA -0.120 nan 4.420 nan 0.000 0.214 80 P C 0.132 177.355 177.300 -0.128 0.000 1.163 80 P CA 1.315 64.310 63.100 -0.176 0.000 0.889 80 P CB 0.128 31.792 31.700 -0.060 0.000 0.790 81 T N -5.718 108.791 114.554 -0.075 0.000 2.896 81 T HA 0.535 4.885 4.350 -0.001 0.000 0.297 81 T C -0.243 174.416 174.700 -0.068 0.000 1.108 81 T CA -0.843 61.225 62.100 -0.053 0.000 1.004 81 T CB 1.367 70.214 68.868 -0.035 0.000 1.159 81 T HN -0.287 nan 8.240 nan 0.000 0.499 82 S N 1.242 116.908 115.700 -0.056 0.000 2.585 82 S HA 0.493 4.962 4.470 -0.001 0.000 0.273 82 S C -0.043 174.470 174.600 -0.145 0.000 1.339 82 S CA -0.717 57.424 58.200 -0.098 0.000 1.028 82 S CB -0.009 63.149 63.200 -0.071 0.000 0.906 82 S HN 0.587 nan 8.310 nan 0.000 0.528 83 I N 2.379 122.809 120.570 -0.234 0.000 2.389 83 I HA 0.461 4.631 4.170 -0.001 0.000 0.288 83 I C 0.803 176.764 176.117 -0.260 0.000 0.999 83 I CA -0.093 60.988 61.300 -0.364 0.000 1.129 83 I CB 0.674 38.219 38.000 -0.758 0.000 1.288 83 I HN 0.777 nan 8.210 nan 0.000 0.444 84 G N 4.453 113.171 108.800 -0.136 0.000 3.234 84 G HA2 0.192 4.151 3.960 -0.001 0.000 0.159 84 G HA3 0.192 4.151 3.960 -0.001 0.000 0.159 84 G C -0.523 174.411 174.900 0.057 0.000 1.175 84 G CA -0.486 44.603 45.100 -0.019 0.000 0.900 84 G HN 0.597 nan 8.290 nan 0.000 0.621 85 H N -0.189 118.900 119.070 0.033 0.000 3.167 85 H HA 0.314 4.869 4.556 -0.001 0.000 0.306 85 H C 1.520 176.905 175.328 0.094 0.000 0.965 85 H CA 1.820 57.906 56.048 0.064 0.000 1.408 85 H CB 0.210 30.001 29.762 0.047 0.000 1.406 85 H HN 1.245 nan 8.280 nan 0.000 0.576 86 G N 4.679 113.273 108.800 -0.344 0.000 2.155 86 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.257 86 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.257 86 G C 0.650 175.655 174.900 0.174 0.000 0.983 86 G CA 0.231 45.267 45.100 -0.106 0.000 0.676 86 G HN 1.045 nan 8.290 nan 0.000 0.528 87 W N -0.466 120.798 121.300 -0.059 0.000 3.750 87 W HA -0.222 4.437 4.660 -0.001 0.000 0.329 87 W C 0.195 176.720 176.519 0.010 0.000 1.247 87 W CA 1.184 58.519 57.345 -0.016 0.000 0.698 87 W CB -1.296 28.154 29.460 -0.016 0.000 2.324 87 W HN 0.640 nan 8.180 nan 0.000 1.357 88 Q N 1.391 121.243 119.800 0.086 0.000 2.313 88 Q HA 0.118 4.457 4.340 -0.001 0.000 0.266 88 Q C 0.408 176.387 176.000 -0.034 0.000 0.989 88 Q CA 0.421 56.257 55.803 0.054 0.000 0.890 88 Q CB 1.128 29.915 28.738 0.082 0.000 1.200 88 Q HN 0.053 nan 8.270 nan 0.000 0.396 89 K N 1.574 121.957 120.400 -0.028 0.000 2.258 89 K HA 0.379 4.698 4.320 -0.001 0.000 0.284 89 K C -0.164 176.426 176.600 -0.018 0.000 1.051 89 K CA -0.313 55.940 56.287 -0.058 0.000 0.923 89 K CB 0.746 33.225 32.500 -0.035 0.000 1.046 89 K HN 0.712 nan 8.250 nan 0.000 0.474 90 G N 3.030 111.817 108.800 -0.022 0.000 2.522 90 G HA2 0.255 4.214 3.960 -0.001 0.000 0.304 90 G HA3 0.255 4.214 3.960 -0.001 0.000 0.304 90 G C -1.722 173.188 174.900 0.017 0.000 1.210 90 G CA -1.221 43.884 45.100 0.009 0.000 0.960 90 G HN 0.583 nan 8.290 nan 0.000 0.497 91 P HA 0.073 nan 4.420 nan 0.000 0.230 91 P C 0.410 177.740 177.300 0.051 0.000 1.168 91 P CA 0.555 63.684 63.100 0.047 0.000 0.793 91 P CB 0.672 32.410 31.700 0.064 0.000 0.851 92 R N -0.400 120.138 120.500 0.062 0.000 2.795 92 R HA 0.335 4.674 4.340 -0.001 0.000 0.275 92 R C 0.148 176.493 176.300 0.075 0.000 0.981 92 R CA -0.857 55.276 56.100 0.056 0.000 0.917 92 R CB 1.293 31.676 30.300 0.139 0.000 1.202 92 R HN -0.070 nan 8.270 nan 0.000 0.469 93 N N 0.892 119.615 118.700 0.037 0.000 2.492 93 N HA 0.052 4.791 4.740 -0.001 0.000 0.262 93 N C -0.910 174.809 175.510 0.348 0.000 1.202 93 N CA 0.078 53.195 53.050 0.112 0.000 0.926 93 N CB 1.065 39.576 38.487 0.040 0.000 1.078 93 N HN 0.609 nan 8.380 nan 0.000 0.454 94 A N 4.971 127.903 122.820 0.187 0.000 2.404 94 A HA 0.320 4.639 4.320 -0.001 0.000 0.273 94 A C -2.055 175.664 177.584 0.224 0.000 1.144 94 A CA -1.141 51.008 52.037 0.187 0.000 0.806 94 A CB 0.207 19.162 19.000 -0.074 0.000 1.080 94 A HN 0.567 nan 8.150 nan 0.000 0.509 95 P HA 0.199 nan 4.420 nan 0.000 0.278 95 P C 0.147 177.524 177.300 0.129 0.000 1.258 95 P CA -0.194 62.951 63.100 0.075 0.000 0.811 95 P CB 0.803 32.371 31.700 -0.220 0.000 1.063 96 T N 1.220 115.801 114.554 0.045 0.000 2.913 96 T HA 0.193 4.542 4.350 -0.001 0.000 0.297 96 T C 1.559 176.233 174.700 -0.043 0.000 1.029 96 T CA -0.564 61.572 62.100 0.060 0.000 1.104 96 T CB -0.118 68.757 68.868 0.011 0.000 0.964 96 T HN 0.368 nan 8.240 nan 0.000 0.532 97 M N 4.560 124.112 119.600 -0.080 0.000 2.558 97 M HA 0.221 4.701 4.480 -0.001 0.000 0.255 97 M C 0.102 176.288 176.300 -0.191 0.000 1.113 97 M CA 0.814 55.995 55.300 -0.198 0.000 1.097 97 M CB -1.102 31.348 32.600 -0.250 0.000 1.426 97 M HN 0.421 nan 8.290 nan 0.000 0.488 98 L N 3.852 124.996 121.223 -0.132 0.000 2.513 98 L HA 0.036 4.375 4.340 -0.001 0.000 0.272 98 L C 0.434 177.234 176.870 -0.117 0.000 1.187 98 L CA 0.207 54.968 54.840 -0.133 0.000 0.895 98 L CB -0.312 41.700 42.059 -0.078 0.000 1.147 98 L HN 0.499 nan 8.230 nan 0.000 0.483 99 N N 1.313 119.926 118.700 -0.145 0.000 2.863 99 N HA -0.262 4.478 4.740 -0.001 0.000 0.245 99 N C 1.130 176.533 175.510 -0.178 0.000 1.001 99 N CA 1.174 54.165 53.050 -0.098 0.000 0.901 99 N CB -0.824 37.750 38.487 0.146 0.000 1.124 99 N HN 0.825 nan 8.380 nan 0.000 0.582 100 A N 0.640 123.325 122.820 -0.225 0.000 2.019 100 A HA -0.059 4.260 4.320 -0.001 0.000 0.219 100 A C 2.240 179.665 177.584 -0.265 0.000 1.164 100 A CA 1.451 53.358 52.037 -0.217 0.000 0.644 100 A CB -0.308 18.553 19.000 -0.233 0.000 0.805 100 A HN 0.308 nan 8.150 nan 0.000 0.449 101 I N -1.289 119.032 120.570 -0.416 0.000 2.399 101 I HA -0.218 3.952 4.170 -0.001 0.000 0.254 101 I C 1.389 177.270 176.117 -0.393 0.000 1.146 101 I CA 1.354 62.374 61.300 -0.468 0.000 1.412 101 I CB -0.369 37.253 38.000 -0.630 0.000 1.076 101 I HN 0.300 nan 8.210 nan 0.000 0.432 102 F N 0.203 120.110 119.950 -0.071 0.000 2.789 102 F HA 0.162 4.688 4.527 -0.001 0.000 0.300 102 F C 1.117 176.884 175.800 -0.055 0.000 1.132 102 F CA -0.367 57.604 58.000 -0.048 0.000 1.404 102 F CB -1.130 37.852 39.000 -0.030 0.000 1.114 102 F HN 0.001 nan 8.300 nan 0.000 0.584 103 N N 0.438 119.163 118.700 0.042 0.000 2.513 103 N HA 0.242 4.981 4.740 -0.001 0.000 0.274 103 N C 1.275 176.773 175.510 -0.020 0.000 1.189 103 N CA 0.490 53.535 53.050 -0.008 0.000 0.975 103 N CB 1.277 39.727 38.487 -0.061 0.000 1.157 103 N HN 0.073 nan 8.380 nan 0.000 0.465 104 A N 0.478 123.277 122.820 -0.035 0.000 2.014 104 A HA 0.333 4.652 4.320 -0.001 0.000 0.218 104 A C 0.712 178.292 177.584 -0.006 0.000 1.163 104 A CA 1.406 53.430 52.037 -0.021 0.000 0.652 104 A CB -0.032 18.940 19.000 -0.045 0.000 0.808 104 A HN 0.747 nan 8.150 nan 0.000 0.449 105 A N -1.605 121.209 122.820 -0.012 0.000 2.599 105 A HA 0.647 4.966 4.320 -0.001 0.000 0.290 105 A C -1.513 176.070 177.584 -0.001 0.000 1.101 105 A CA -0.712 51.348 52.037 0.038 0.000 0.674 105 A CB 0.792 19.889 19.000 0.163 0.000 1.277 105 A HN 0.083 nan 8.150 nan 0.000 0.419 106 Q N -0.222 119.573 119.800 -0.008 0.000 2.348 106 Q HA 0.811 5.150 4.340 -0.001 0.000 0.271 106 Q C -1.270 174.734 176.000 0.007 0.000 1.067 106 Q CA -0.311 55.404 55.803 -0.147 0.000 0.839 106 Q CB 1.599 30.120 28.738 -0.361 0.000 1.354 106 Q HN 0.830 nan 8.270 nan 0.000 0.447 107 F N -2.008 117.948 119.950 0.011 0.000 2.183 107 F HA -0.224 4.302 4.527 -0.001 0.000 0.318 107 F C 0.325 176.200 175.800 0.126 0.000 1.290 107 F CA -0.274 57.769 58.000 0.071 0.000 0.912 107 F CB -0.765 38.319 39.000 0.141 0.000 4.135 107 F HN 0.735 nan 8.300 nan 0.000 0.137 108 W N 0.415 121.969 121.300 0.422 0.000 2.392 108 W HA -0.094 4.565 4.660 -0.001 0.000 0.279 108 W C 1.922 178.688 176.519 0.411 0.000 1.225 108 W CA 1.463 59.046 57.345 0.397 0.000 1.233 108 W CB -0.210 29.498 29.460 0.413 0.000 1.122 108 W HN 0.571 nan 8.180 nan 0.000 0.561 109 D N -2.026 118.674 120.400 0.500 0.000 2.395 109 D HA 0.199 4.838 4.640 -0.001 0.000 0.213 109 D C 1.620 178.048 176.300 0.214 0.000 1.110 109 D CA 0.361 54.502 54.000 0.235 0.000 0.835 109 D CB -0.375 40.446 40.800 0.036 0.000 0.965 109 D HN 0.043 nan 8.370 nan 0.000 0.505 110 G N 2.122 111.151 108.800 0.381 0.000 2.179 110 G HA2 -0.431 3.528 3.960 -0.001 0.000 0.257 110 G HA3 -0.431 3.528 3.960 -0.001 0.000 0.257 110 G C 1.090 176.137 174.900 0.246 0.000 1.010 110 G CA 0.568 45.896 45.100 0.379 0.000 0.736 110 G HN 0.617 nan 8.290 nan 0.000 0.513 111 R N -0.631 120.021 120.500 0.252 0.000 2.235 111 R HA 0.489 4.828 4.340 -0.001 0.000 0.213 111 R C 1.099 177.530 176.300 0.217 0.000 1.059 111 R CA 1.088 57.286 56.100 0.164 0.000 0.997 111 R CB 0.125 30.469 30.300 0.073 0.000 0.884 111 R HN 1.051 nan 8.270 nan 0.000 0.462 112 A N 0.451 123.461 122.820 0.318 0.000 2.330 112 A HA 0.689 5.008 4.320 -0.001 0.000 0.327 112 A C 0.662 178.304 177.584 0.097 0.000 1.155 112 A CA -0.253 51.906 52.037 0.203 0.000 0.803 112 A CB 1.603 20.724 19.000 0.201 0.000 1.208 112 A HN 0.257 nan 8.150 nan 0.000 0.477 113 A N 1.714 124.571 122.820 0.063 0.000 1.970 113 A HA 0.333 4.653 4.320 -0.001 0.000 0.216 113 A C 0.631 178.216 177.584 0.002 0.000 1.170 113 A CA 1.827 53.888 52.037 0.040 0.000 0.645 113 A CB -0.361 18.661 19.000 0.036 0.000 0.816 113 A HN 0.995 nan 8.150 nan 0.000 0.447 114 D N -3.906 116.479 120.400 -0.025 0.000 2.692 114 D HA 0.339 4.978 4.640 -0.001 0.000 0.303 114 D C 0.309 176.550 176.300 -0.098 0.000 1.278 114 D CA -0.692 53.272 54.000 -0.060 0.000 0.852 114 D CB -0.053 40.722 40.800 -0.042 0.000 1.375 114 D HN -0.110 nan 8.370 nan 0.000 0.453 115 L N -0.126 121.025 121.223 -0.120 0.000 2.141 115 L HA 0.043 4.383 4.340 -0.001 0.000 0.209 115 L C 2.415 179.218 176.870 -0.112 0.000 1.094 115 L CA 1.546 56.298 54.840 -0.147 0.000 0.763 115 L CB -0.592 41.371 42.059 -0.161 0.000 0.908 115 L HN 0.636 nan 8.230 nan 0.000 0.437 116 A N -0.116 122.655 122.820 -0.082 0.000 1.898 116 A HA -0.236 4.083 4.320 -0.001 0.000 0.216 116 A C 2.284 179.834 177.584 -0.058 0.000 1.181 116 A CA 1.669 53.663 52.037 -0.070 0.000 0.620 116 A CB -0.440 18.532 19.000 -0.047 0.000 0.819 116 A HN 0.441 nan 8.150 nan 0.000 0.442 117 E N -0.753 119.428 120.200 -0.031 0.000 2.077 117 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 117 E C 2.226 178.850 176.600 0.041 0.000 0.989 117 E CA 1.191 57.598 56.400 0.011 0.000 0.800 117 E CB -0.159 29.561 29.700 0.034 0.000 0.746 117 E HN 0.593 nan 8.360 nan 0.000 0.452 118 Q N 0.588 120.371 119.800 -0.029 0.000 2.096 118 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 118 Q C 1.943 177.963 176.000 0.034 0.000 0.982 118 Q CA 1.854 57.604 55.803 -0.088 0.000 0.850 118 Q CB -0.315 28.195 28.738 -0.380 0.000 0.901 118 Q HN 0.348 nan 8.270 nan 0.000 0.422 119 A N 0.799 123.615 122.820 -0.007 0.000 2.067 119 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 119 A C 1.984 179.656 177.584 0.146 0.000 1.158 119 A CA 1.302 53.364 52.037 0.041 0.000 0.661 119 A CB -0.290 18.688 19.000 -0.037 0.000 0.801 119 A HN 0.405 nan 8.150 nan 0.000 0.452 120 K N -0.450 120.014 120.400 0.107 0.000 2.283 120 K HA -0.054 4.266 4.320 -0.001 0.000 0.202 120 K C 2.016 178.799 176.600 0.306 0.000 1.048 120 K CA 0.775 57.190 56.287 0.213 0.000 0.948 120 K CB -0.253 32.343 32.500 0.160 0.000 0.742 120 K HN 0.462 nan 8.250 nan 0.000 0.458 121 G N 2.542 111.512 108.800 0.283 0.000 2.434 121 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.214 121 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.214 121 G C -0.841 174.197 174.900 0.230 0.000 1.202 121 G CA 0.371 45.636 45.100 0.276 0.000 0.788 121 G HN 0.204 nan 8.290 nan 0.000 0.539 122 P HA -0.032 nan 4.420 nan 0.000 0.218 122 P C 2.077 179.475 177.300 0.162 0.000 1.149 122 P CA 0.714 63.932 63.100 0.196 0.000 0.817 122 P CB -0.148 31.673 31.700 0.201 0.000 0.785 123 V N 0.623 120.663 119.914 0.210 0.000 2.332 123 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 123 V C 2.584 178.729 176.094 0.085 0.000 1.055 123 V CA 2.029 64.437 62.300 0.180 0.000 1.038 123 V CB -1.243 30.764 31.823 0.308 0.000 0.651 123 V HN 0.204 nan 8.190 nan 0.000 0.450 124 Q N -0.683 119.173 119.800 0.094 0.000 2.402 124 Q HA 0.313 4.652 4.340 -0.001 0.000 0.206 124 Q C 1.002 177.008 176.000 0.009 0.000 0.919 124 Q CA 0.385 56.200 55.803 0.019 0.000 0.923 124 Q CB 0.170 28.926 28.738 0.031 0.000 1.048 124 Q HN 0.618 nan 8.270 nan 0.000 0.515 125 A N 0.673 123.517 122.820 0.039 0.000 2.488 125 A HA 0.354 4.673 4.320 -0.001 0.000 0.249 125 A C 1.331 178.919 177.584 0.007 0.000 1.083 125 A CA 0.341 52.393 52.037 0.024 0.000 0.768 125 A CB 0.370 19.397 19.000 0.044 0.000 1.017 125 A HN 0.374 nan 8.150 nan 0.000 0.496 126 G N 1.142 109.938 108.800 -0.006 0.000 2.469 126 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.220 126 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.220 126 G C 1.178 176.100 174.900 0.036 0.000 1.136 126 G CA 1.633 46.726 45.100 -0.013 0.000 0.759 126 G HN 1.586 nan 8.290 nan 0.000 0.562 127 V N -2.310 117.632 119.914 0.047 0.000 3.623 127 V HA 0.325 4.444 4.120 -0.001 0.000 0.271 127 V C 1.252 177.387 176.094 0.069 0.000 1.248 127 V CA 1.039 63.378 62.300 0.065 0.000 1.156 127 V CB -0.134 31.714 31.823 0.042 0.000 0.870 127 V HN 0.416 nan 8.190 nan 0.000 0.453 128 E N 0.269 120.512 120.200 0.071 0.000 3.592 128 E HA 0.373 4.723 4.350 -0.001 0.000 0.326 128 E C 1.545 178.201 176.600 0.093 0.000 0.745 128 E CA 0.151 56.596 56.400 0.075 0.000 1.407 128 E CB 0.053 29.802 29.700 0.083 0.000 2.564 128 E HN 0.299 nan 8.360 nan 0.000 0.527 129 M N 0.461 120.106 119.600 0.076 0.000 2.514 129 M HA 0.136 4.616 4.480 -0.001 0.000 0.258 129 M C 0.603 176.902 176.300 -0.001 0.000 1.119 129 M CA 0.133 55.475 55.300 0.071 0.000 1.111 129 M CB 0.598 33.244 32.600 0.077 0.000 1.390 129 M HN 0.130 nan 8.290 nan 0.000 0.475 130 S N 1.954 117.622 115.700 -0.053 0.000 3.628 130 S HA -0.142 4.327 4.470 -0.001 0.000 0.373 130 S C -0.315 174.177 174.600 -0.179 0.000 0.968 130 S CA 0.287 58.379 58.200 -0.180 0.000 1.215 130 S CB -1.079 61.848 63.200 -0.455 0.000 0.912 130 S HN 0.663 nan 8.310 nan 0.000 0.495 131 N N -0.143 118.490 118.700 -0.111 0.000 2.966 131 N HA 0.781 5.520 4.740 -0.001 0.000 0.314 131 N C -0.498 174.918 175.510 -0.156 0.000 1.397 131 N CA 0.338 53.314 53.050 -0.124 0.000 0.776 131 N CB 2.067 40.495 38.487 -0.098 0.000 1.576 131 N HN 0.461 nan 8.380 nan 0.000 0.592 132 T N -2.507 111.922 114.554 -0.209 0.000 2.916 132 T HA 0.540 4.889 4.350 -0.001 0.000 0.292 132 T C -2.186 172.225 174.700 -0.482 0.000 1.055 132 T CA -1.653 60.275 62.100 -0.287 0.000 1.009 132 T CB 2.113 70.847 68.868 -0.224 0.000 1.118 132 T HN 0.182 nan 8.240 nan 0.000 0.497 133 P HA -0.065 nan 4.420 nan 0.000 0.215 133 P C 1.046 177.981 177.300 -0.609 0.000 1.153 133 P CA 1.098 63.486 63.100 -1.186 0.000 0.853 133 P CB 0.015 30.972 31.700 -1.238 0.000 0.788 134 D N -0.891 119.278 120.400 -0.385 0.000 2.117 134 D HA -0.212 4.427 4.640 -0.001 0.000 0.197 134 D C 2.130 178.298 176.300 -0.221 0.000 0.987 134 D CA 1.134 54.985 54.000 -0.248 0.000 0.829 134 D CB -0.396 40.295 40.800 -0.180 0.000 0.961 134 D HN 0.100 nan 8.370 nan 0.000 0.460 135 Q N -0.356 119.311 119.800 -0.221 0.000 2.084 135 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 135 Q C 2.106 177.993 176.000 -0.189 0.000 0.978 135 Q CA 1.243 56.943 55.803 -0.172 0.000 0.844 135 Q CB 0.058 28.710 28.738 -0.143 0.000 0.898 135 Q HN 0.211 nan 8.270 nan 0.000 0.426 136 V N 0.082 119.836 119.914 -0.268 0.000 2.255 136 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 136 V C 2.337 178.279 176.094 -0.253 0.000 1.051 136 V CA 1.716 63.843 62.300 -0.288 0.000 1.018 136 V CB -0.547 31.008 31.823 -0.447 0.000 0.641 136 V HN 0.284 nan 8.190 nan 0.000 0.445 137 V N -0.326 119.437 119.914 -0.251 0.000 2.287 137 V HA -0.311 3.808 4.120 -0.001 0.000 0.248 137 V C 2.418 178.403 176.094 -0.181 0.000 1.053 137 V CA 2.232 64.398 62.300 -0.223 0.000 1.027 137 V CB -0.746 30.962 31.823 -0.191 0.000 0.646 137 V HN 0.544 nan 8.190 nan 0.000 0.447 138 K N -0.425 119.887 120.400 -0.147 0.000 2.097 138 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 138 K C 2.223 178.777 176.600 -0.077 0.000 1.049 138 K CA 1.798 58.024 56.287 -0.101 0.000 0.933 138 K CB -0.425 32.023 32.500 -0.087 0.000 0.717 138 K HN 0.478 nan 8.250 nan 0.000 0.442 139 T N 1.719 116.222 114.554 -0.085 0.000 2.708 139 T HA -0.108 4.242 4.350 -0.001 0.000 0.266 139 T C 1.906 176.589 174.700 -0.028 0.000 1.037 139 T CA 1.183 63.259 62.100 -0.040 0.000 1.146 139 T CB -0.194 68.650 68.868 -0.041 0.000 0.865 139 T HN 0.126 nan 8.240 nan 0.000 0.435 140 I N 1.546 122.042 120.570 -0.124 0.000 2.179 140 I HA -0.189 3.980 4.170 -0.001 0.000 0.242 140 I C 2.364 178.464 176.117 -0.029 0.000 1.088 140 I CA 1.002 62.200 61.300 -0.170 0.000 1.357 140 I CB -0.375 37.399 38.000 -0.377 0.000 1.051 140 I HN 0.159 nan 8.210 nan 0.000 0.409 141 N N 0.527 119.180 118.700 -0.077 0.000 2.381 141 N HA -0.124 4.615 4.740 -0.001 0.000 0.182 141 N C 1.922 177.446 175.510 0.023 0.000 1.025 141 N CA 1.503 54.533 53.050 -0.033 0.000 0.888 141 N CB -0.248 38.200 38.487 -0.066 0.000 0.965 141 N HN 0.401 nan 8.380 nan 0.000 0.438 142 S N -0.768 114.952 115.700 0.033 0.000 2.555 142 S HA 0.081 4.550 4.470 -0.001 0.000 0.230 142 S C 0.794 175.445 174.600 0.086 0.000 0.978 142 S CA 0.176 58.406 58.200 0.049 0.000 0.934 142 S CB -0.026 63.198 63.200 0.039 0.000 0.766 142 S HN 0.122 nan 8.310 nan 0.000 0.533 143 M N 1.635 121.319 119.600 0.141 0.000 2.043 143 M HA 0.373 4.852 4.480 -0.001 0.000 0.322 143 M C -2.371 174.030 176.300 0.168 0.000 0.962 143 M CA -2.208 53.194 55.300 0.170 0.000 0.927 143 M CB 2.031 34.797 32.600 0.276 0.000 1.466 143 M HN -0.094 nan 8.290 nan 0.000 0.412 144 P HA -0.165 nan 4.420 nan 0.000 0.218 144 P C 0.755 178.122 177.300 0.112 0.000 1.148 144 P CA 1.361 64.521 63.100 0.100 0.000 0.822 144 P CB 0.223 31.962 31.700 0.065 0.000 0.784 145 E N -1.854 118.393 120.200 0.079 0.000 2.110 145 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 145 E C 1.862 178.532 176.600 0.116 0.000 0.988 145 E CA 1.051 57.479 56.400 0.045 0.000 0.804 145 E CB -0.488 29.184 29.700 -0.046 0.000 0.745 145 E HN 0.318 nan 8.360 nan 0.000 0.458 146 Y N 0.462 120.851 120.300 0.148 0.000 2.163 146 Y HA -0.205 4.344 4.550 -0.001 0.000 0.288 146 Y C 2.352 178.448 175.900 0.328 0.000 1.136 146 Y CA 0.649 58.901 58.100 0.253 0.000 1.147 146 Y CB -0.602 38.015 38.460 0.262 0.000 0.987 146 Y HN -0.127 nan 8.280 nan 0.000 0.509 147 V N 0.066 120.204 119.914 0.374 0.000 2.287 147 V HA -0.325 3.795 4.120 -0.001 0.000 0.248 147 V C 2.303 178.559 176.094 0.270 0.000 1.053 147 V CA 2.234 64.696 62.300 0.270 0.000 1.027 147 V CB -0.653 31.260 31.823 0.149 0.000 0.646 147 V HN 0.420 nan 8.190 nan 0.000 0.447 148 E N 0.304 120.626 120.200 0.204 0.000 2.085 148 E HA -0.268 4.081 4.350 -0.001 0.000 0.194 148 E C 2.190 178.892 176.600 0.169 0.000 0.994 148 E CA 1.617 58.109 56.400 0.153 0.000 0.801 148 E CB -0.245 29.516 29.700 0.101 0.000 0.743 148 E HN 0.575 nan 8.360 nan 0.000 0.453 149 A N 0.099 123.040 122.820 0.201 0.000 1.898 149 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 149 A C 1.922 179.605 177.584 0.165 0.000 1.181 149 A CA 1.096 53.216 52.037 0.140 0.000 0.620 149 A CB -0.835 18.237 19.000 0.119 0.000 0.819 149 A HN 0.363 nan 8.150 nan 0.000 0.442 150 F N 0.120 120.204 119.950 0.223 0.000 2.134 150 F HA -0.130 4.397 4.527 -0.001 0.000 0.299 150 F C 2.328 178.297 175.800 0.282 0.000 1.097 150 F CA 2.015 60.198 58.000 0.306 0.000 1.264 150 F CB -0.091 39.057 39.000 0.246 0.000 1.001 150 F HN 0.157 nan 8.300 nan 0.000 0.479 151 K N 0.117 120.737 120.400 0.366 0.000 2.097 151 K HA -0.162 4.158 4.320 -0.001 0.000 0.206 151 K C 2.145 178.847 176.600 0.171 0.000 1.049 151 K CA 1.228 57.659 56.287 0.241 0.000 0.933 151 K CB -0.235 32.366 32.500 0.168 0.000 0.717 151 K HN 0.235 nan 8.250 nan 0.000 0.442 152 A N 0.452 123.345 122.820 0.121 0.000 1.970 152 A HA 0.068 4.387 4.320 -0.001 0.000 0.216 152 A C 2.159 179.727 177.584 -0.027 0.000 1.170 152 A CA 1.310 53.373 52.037 0.043 0.000 0.645 152 A CB -0.375 18.639 19.000 0.022 0.000 0.816 152 A HN 0.411 nan 8.150 nan 0.000 0.447 153 A N -1.417 121.359 122.820 -0.075 0.000 2.016 153 A HA 0.286 4.605 4.320 -0.001 0.000 0.217 153 A C 0.572 177.790 177.584 -0.610 0.000 1.162 153 A CA 0.592 52.406 52.037 -0.371 0.000 0.662 153 A CB -0.306 18.387 19.000 -0.511 0.000 0.812 153 A HN 0.417 nan 8.150 nan 0.000 0.450 154 F N -0.334 119.643 119.950 0.045 0.000 2.530 154 F HA 0.305 4.831 4.527 -0.001 0.000 0.318 154 F C -1.715 174.123 175.800 0.064 0.000 1.356 154 F CA -1.912 56.127 58.000 0.065 0.000 1.135 154 F CB 1.260 40.329 39.000 0.115 0.000 1.315 154 F HN 0.094 nan 8.300 nan 0.000 0.549 155 P HA -0.108 nan 4.420 nan 0.000 0.229 155 P C 0.629 177.986 177.300 0.095 0.000 1.160 155 P CA 1.180 64.337 63.100 0.095 0.000 0.777 155 P CB 0.448 32.173 31.700 0.041 0.000 0.814 156 E N 0.335 120.598 120.200 0.106 0.000 2.403 156 E HA 0.132 4.481 4.350 -0.001 0.000 0.188 156 E C 0.021 176.677 176.600 0.093 0.000 1.056 156 E CA 0.202 56.653 56.400 0.085 0.000 0.892 156 E CB 0.244 29.988 29.700 0.073 0.000 1.049 156 E HN 0.517 nan 8.360 nan 0.000 0.465 157 E N -0.393 119.877 120.200 0.116 0.000 2.248 157 E HA 0.481 4.830 4.350 -0.001 0.000 0.267 157 E C 0.207 176.857 176.600 0.083 0.000 0.877 157 E CA -0.387 56.072 56.400 0.099 0.000 0.759 157 E CB 1.894 31.666 29.700 0.120 0.000 1.182 157 E HN -0.022 nan 8.360 nan 0.000 0.418 158 A N 2.475 125.328 122.820 0.056 0.000 1.968 158 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 158 A C 0.928 178.534 177.584 0.037 0.000 1.169 158 A CA 1.141 53.205 52.037 0.044 0.000 0.638 158 A CB 0.100 19.119 19.000 0.030 0.000 0.812 158 A HN 0.509 nan 8.150 nan 0.000 0.446 159 D N -1.089 119.329 120.400 0.029 0.000 2.551 159 D HA 0.246 4.885 4.640 -0.001 0.000 0.294 159 D C -1.839 174.461 176.300 -0.000 0.000 1.201 159 D CA -1.779 52.224 54.000 0.005 0.000 0.941 159 D CB 0.886 41.680 40.800 -0.010 0.000 0.995 159 D HN 0.165 nan 8.370 nan 0.000 0.502 160 P HA -0.039 nan 4.420 nan 0.000 0.222 160 P C 0.485 177.777 177.300 -0.013 0.000 1.153 160 P CA 0.208 63.356 63.100 0.081 0.000 0.798 160 P CB 0.523 32.376 31.700 0.254 0.000 0.796 161 V N 2.334 122.167 119.914 -0.136 0.000 2.222 161 V HA 0.175 4.295 4.120 -0.001 0.000 0.253 161 V C 0.761 176.664 176.094 -0.318 0.000 1.210 161 V CA 0.048 62.068 62.300 -0.468 0.000 1.079 161 V CB -0.607 30.920 31.823 -0.494 0.000 1.265 161 V HN 0.251 nan 8.190 nan 0.000 0.494 162 T N -0.666 113.751 114.554 -0.229 0.000 2.930 162 T HA 0.505 4.854 4.350 -0.001 0.000 0.290 162 T C 0.525 175.246 174.700 0.036 0.000 1.052 162 T CA -0.574 61.472 62.100 -0.089 0.000 1.017 162 T CB 1.797 70.630 68.868 -0.058 0.000 1.137 162 T HN 0.085 nan 8.240 nan 0.000 0.511 163 F N 1.209 121.101 119.950 -0.096 0.000 2.171 163 F HA -0.013 4.513 4.527 -0.001 0.000 0.300 163 F C 1.709 177.567 175.800 0.096 0.000 1.090 163 F CA 1.510 59.488 58.000 -0.038 0.000 1.293 163 F CB -0.514 38.429 39.000 -0.094 0.000 1.013 163 F HN 0.616 nan 8.300 nan 0.000 0.486 164 D N -0.027 120.397 120.400 0.042 0.000 2.117 164 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 164 D C 1.888 178.150 176.300 -0.063 0.000 0.987 164 D CA 1.183 55.154 54.000 -0.049 0.000 0.829 164 D CB -0.445 40.343 40.800 -0.021 0.000 0.961 164 D HN 0.287 nan 8.370 nan 0.000 0.460 165 N N 0.074 118.711 118.700 -0.105 0.000 2.270 165 N HA -0.097 4.642 4.740 -0.001 0.000 0.181 165 N C 1.619 177.199 175.510 0.117 0.000 1.016 165 N CA 0.123 53.005 53.050 -0.280 0.000 0.870 165 N CB -0.488 37.470 38.487 -0.882 0.000 0.979 165 N HN 0.218 nan 8.380 nan 0.000 0.431 166 F N 1.896 121.929 119.950 0.139 0.000 2.091 166 F HA -0.211 4.316 4.527 -0.001 0.000 0.299 166 F C 2.135 177.947 175.800 0.021 0.000 1.103 166 F CA 1.784 59.903 58.000 0.199 0.000 1.228 166 F CB -0.373 38.708 39.000 0.134 0.000 0.984 166 F HN 0.038 nan 8.300 nan 0.000 0.477 167 A N 0.506 123.315 122.820 -0.017 0.000 1.933 167 A HA -0.021 4.298 4.320 -0.001 0.000 0.218 167 A C 2.398 179.917 177.584 -0.108 0.000 1.175 167 A CA 1.703 53.641 52.037 -0.165 0.000 0.628 167 A CB -1.589 17.307 19.000 -0.174 0.000 0.814 167 A HN 0.584 nan 8.150 nan 0.000 0.444 168 A N -0.162 122.652 122.820 -0.011 0.000 1.933 168 A HA 0.183 4.503 4.320 -0.001 0.000 0.218 168 A C 2.478 180.116 177.584 0.089 0.000 1.175 168 A CA 1.989 54.068 52.037 0.070 0.000 0.628 168 A CB -0.916 18.197 19.000 0.188 0.000 0.814 168 A HN 0.994 nan 8.150 nan 0.000 0.444 169 A N 0.033 122.923 122.820 0.117 0.000 1.873 169 A HA -0.054 4.266 4.320 -0.001 0.000 0.215 169 A C 2.110 179.673 177.584 -0.034 0.000 1.186 169 A CA 1.430 53.488 52.037 0.036 0.000 0.616 169 A CB -0.601 18.390 19.000 -0.016 0.000 0.823 169 A HN 0.482 nan 8.150 nan 0.000 0.442 170 I N -0.358 120.134 120.570 -0.129 0.000 2.208 170 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 170 I C 2.597 178.709 176.117 -0.008 0.000 1.097 170 I CA 1.935 63.196 61.300 -0.065 0.000 1.363 170 I CB -0.386 37.484 38.000 -0.217 0.000 1.051 170 I HN 0.598 nan 8.210 nan 0.000 0.413 171 E N 0.851 121.014 120.200 -0.061 0.000 2.085 171 E HA -0.283 4.067 4.350 -0.001 0.000 0.194 171 E C 2.191 178.742 176.600 -0.082 0.000 0.994 171 E CA 1.348 57.700 56.400 -0.080 0.000 0.801 171 E CB -0.009 29.648 29.700 -0.072 0.000 0.743 171 E HN 0.496 nan 8.360 nan 0.000 0.453 172 Q N -0.377 119.398 119.800 -0.041 0.000 2.050 172 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 172 Q C 2.166 178.149 176.000 -0.029 0.000 0.980 172 Q CA 1.479 57.256 55.803 -0.044 0.000 0.840 172 Q CB -0.395 28.322 28.738 -0.035 0.000 0.898 172 Q HN 0.375 nan 8.270 nan 0.000 0.424 173 F N 2.215 122.081 119.950 -0.141 0.000 2.069 173 F HA -0.175 4.351 4.527 -0.001 0.000 0.298 173 F C 1.934 177.605 175.800 -0.214 0.000 1.113 173 F CA 1.644 59.546 58.000 -0.164 0.000 1.214 173 F CB -0.199 38.707 39.000 -0.157 0.000 0.978 173 F HN 0.042 nan 8.300 nan 0.000 0.474 174 E N 0.122 120.071 120.200 -0.419 0.000 2.204 174 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 174 E C 2.275 178.598 176.600 -0.461 0.000 0.990 174 E CA 0.825 56.885 56.400 -0.567 0.000 0.821 174 E CB -0.400 29.098 29.700 -0.337 0.000 0.750 174 E HN 0.511 nan 8.360 nan 0.000 0.477 175 A N 1.205 123.823 122.820 -0.336 0.000 2.070 175 A HA -0.157 4.162 4.320 -0.001 0.000 0.220 175 A C 2.350 179.752 177.584 -0.304 0.000 1.159 175 A CA 1.791 53.640 52.037 -0.314 0.000 0.656 175 A CB -0.739 18.130 19.000 -0.218 0.000 0.800 175 A HN 0.371 nan 8.150 nan 0.000 0.453 176 T N -2.422 111.946 114.554 -0.311 0.000 3.088 176 T HA 0.241 4.590 4.350 -0.001 0.000 0.259 176 T C 0.677 175.202 174.700 -0.292 0.000 1.122 176 T CA 0.112 62.061 62.100 -0.251 0.000 1.095 176 T CB -0.439 68.315 68.868 -0.190 0.000 0.930 176 T HN 0.249 nan 8.240 nan 0.000 0.508 177 L N 3.307 124.281 121.223 -0.414 0.000 2.480 177 L HA 0.480 4.820 4.340 -0.001 0.000 0.243 177 L C 0.120 176.846 176.870 -0.241 0.000 1.315 177 L CA -0.651 53.967 54.840 -0.371 0.000 1.231 177 L CB -0.647 41.097 42.059 -0.525 0.000 1.444 177 L HN 0.455 nan 8.230 nan 0.000 0.409 178 I N -1.575 118.906 120.570 -0.148 0.000 2.797 178 I HA 0.645 4.814 4.170 -0.001 0.000 0.307 178 I C 0.250 176.362 176.117 -0.008 0.000 1.033 178 I CA -0.516 60.762 61.300 -0.036 0.000 1.071 178 I CB 2.397 40.436 38.000 0.065 0.000 1.255 178 I HN 0.150 nan 8.210 nan 0.000 0.445 179 T N 1.103 115.678 114.554 0.034 0.000 3.327 179 T HA 0.499 4.848 4.350 -0.001 0.000 0.373 179 T C -2.432 172.281 174.700 0.022 0.000 1.589 179 T CA -1.610 60.495 62.100 0.009 0.000 1.497 179 T CB 0.232 69.094 68.868 -0.011 0.000 1.032 179 T HN 0.523 nan 8.240 nan 0.000 0.640 180 P HA 0.284 nan 4.420 nan 0.000 0.274 180 P C -0.077 177.229 177.300 0.009 0.000 1.256 180 P CA -0.093 63.020 63.100 0.022 0.000 0.795 180 P CB 0.386 32.097 31.700 0.019 0.000 1.038 181 N N -2.901 115.804 118.700 0.009 0.000 2.818 181 N HA -0.127 4.612 4.740 -0.001 0.000 0.250 181 N C 0.149 175.661 175.510 0.003 0.000 1.108 181 N CA 1.052 54.104 53.050 0.002 0.000 0.745 181 N CB -2.456 36.030 38.487 -0.002 0.000 1.104 181 N HN 0.673 nan 8.380 nan 0.000 0.557 182 S N -1.082 114.623 115.700 0.008 0.000 2.580 182 S HA 0.495 4.964 4.470 -0.001 0.000 0.266 182 S C 1.745 176.358 174.600 0.023 0.000 1.354 182 S CA 0.064 58.264 58.200 0.000 0.000 1.008 182 S CB 1.338 64.528 63.200 -0.016 0.000 0.898 182 S HN 0.404 nan 8.310 nan 0.000 0.555 183 A N 1.517 124.348 122.820 0.019 0.000 1.908 183 A HA -0.015 4.304 4.320 -0.001 0.000 0.218 183 A C 1.854 179.505 177.584 0.111 0.000 1.181 183 A CA 1.752 53.817 52.037 0.047 0.000 0.627 183 A CB -1.242 17.772 19.000 0.023 0.000 0.818 183 A HN 1.027 nan 8.150 nan 0.000 0.445 184 F N 1.446 121.396 119.950 0.000 0.000 2.095 184 F HA -0.232 4.294 4.527 -0.002 0.000 0.298 184 F C 1.691 177.593 175.800 0.170 0.000 1.104 184 F CA 2.300 60.359 58.000 0.098 0.000 1.232 184 F CB -0.344 38.647 39.000 -0.016 0.000 0.987 184 F HN 0.254 nan 8.300 nan 0.000 0.475 185 D N -0.014 120.363 120.400 -0.039 0.000 2.117 185 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 185 D C 2.433 178.650 176.300 -0.138 0.000 0.987 185 D CA 1.209 55.132 54.000 -0.129 0.000 0.829 185 D CB -0.331 40.481 40.800 0.021 0.000 0.961 185 D HN 0.333 nan 8.370 nan 0.000 0.460 186 R N -0.469 119.999 120.500 -0.053 0.000 2.081 186 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 186 R C 2.249 178.523 176.300 -0.043 0.000 1.131 186 R CA 0.749 56.828 56.100 -0.035 0.000 0.960 186 R CB -0.480 29.823 30.300 0.006 0.000 0.856 186 R HN 0.208 nan 8.270 nan 0.000 0.436 187 F N 1.470 121.329 119.950 -0.151 0.000 2.095 187 F HA -0.215 4.311 4.527 -0.001 0.000 0.298 187 F C 2.018 177.699 175.800 -0.199 0.000 1.104 187 F CA 1.274 59.187 58.000 -0.144 0.000 1.232 187 F CB -0.372 38.565 39.000 -0.106 0.000 0.987 187 F HN -0.083 nan 8.300 nan 0.000 0.475 188 L N 0.801 121.777 121.223 -0.413 0.000 2.079 188 L HA -0.086 4.253 4.340 -0.001 0.000 0.210 188 L C 2.374 179.047 176.870 -0.329 0.000 1.081 188 L CA 2.007 56.582 54.840 -0.442 0.000 0.752 188 L CB -1.179 40.599 42.059 -0.469 0.000 0.896 188 L HN 0.208 nan 8.230 nan 0.000 0.433 189 A N -1.714 120.958 122.820 -0.247 0.000 2.209 189 A HA 0.353 4.672 4.320 -0.001 0.000 0.212 189 A C 1.727 179.205 177.584 -0.178 0.000 1.158 189 A CA 0.911 52.847 52.037 -0.168 0.000 0.742 189 A CB -0.580 18.352 19.000 -0.113 0.000 0.790 189 A HN 0.720 nan 8.150 nan 0.000 0.472 190 G N -1.091 107.554 108.800 -0.258 0.000 2.273 190 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.162 190 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.162 190 G C -0.212 174.576 174.900 -0.187 0.000 1.006 190 G CA 0.131 45.090 45.100 -0.234 0.000 0.704 190 G HN 0.412 nan 8.290 nan 0.000 0.487 191 D N 1.384 121.698 120.400 -0.144 0.000 2.402 191 D HA 0.412 5.051 4.640 -0.001 0.000 0.235 191 D C 1.102 177.432 176.300 0.050 0.000 1.226 191 D CA -0.426 53.552 54.000 -0.037 0.000 0.918 191 D CB 0.533 41.334 40.800 0.001 0.000 1.043 191 D HN 0.085 nan 8.370 nan 0.000 0.506 192 D N 2.582 123.015 120.400 0.055 0.000 2.182 192 D HA -0.129 4.510 4.640 -0.001 0.000 0.201 192 D C 1.583 178.036 176.300 0.255 0.000 0.986 192 D CA 0.983 55.115 54.000 0.220 0.000 0.847 192 D CB 0.099 40.981 40.800 0.137 0.000 0.942 192 D HN 0.523 nan 8.370 nan 0.000 0.467 193 A N 0.131 123.035 122.820 0.140 0.000 2.238 193 A HA 0.323 4.642 4.320 -0.001 0.000 0.208 193 A C 2.098 179.738 177.584 0.093 0.000 1.177 193 A CA 0.915 53.010 52.037 0.096 0.000 0.804 193 A CB -0.186 18.847 19.000 0.056 0.000 0.823 193 A HN 0.164 nan 8.150 nan 0.000 0.482 194 A N -0.605 122.299 122.820 0.139 0.000 2.067 194 A HA 0.213 4.532 4.320 -0.001 0.000 0.219 194 A C 1.063 178.694 177.584 0.078 0.000 1.158 194 A CA 0.860 52.963 52.037 0.110 0.000 0.661 194 A CB -0.276 18.809 19.000 0.141 0.000 0.801 194 A HN 0.526 nan 8.150 nan 0.000 0.452 195 M N -0.037 119.595 119.600 0.053 0.000 2.535 195 M HA 0.310 4.789 4.480 -0.001 0.000 0.314 195 M C 0.236 176.516 176.300 -0.034 0.000 1.153 195 M CA -0.569 54.715 55.300 -0.027 0.000 0.924 195 M CB 2.254 34.757 32.600 -0.161 0.000 1.710 195 M HN 0.275 nan 8.290 nan 0.000 0.451 196 T N -2.518 112.021 114.554 -0.025 0.000 2.813 196 T HA 0.128 4.477 4.350 -0.001 0.000 0.297 196 T C 0.566 175.245 174.700 -0.035 0.000 1.036 196 T CA -0.570 61.519 62.100 -0.019 0.000 1.044 196 T CB 0.627 69.489 68.868 -0.009 0.000 0.993 196 T HN 0.593 nan 8.240 nan 0.000 0.535 197 D N 0.004 120.392 120.400 -0.021 0.000 2.116 197 D HA -0.184 4.456 4.640 -0.001 0.000 0.193 197 D C 2.054 178.340 176.300 -0.024 0.000 0.998 197 D CA 1.841 55.827 54.000 -0.023 0.000 0.836 197 D CB -0.417 40.379 40.800 -0.008 0.000 0.951 197 D HN 0.845 nan 8.370 nan 0.000 0.449 198 Q N 0.550 120.343 119.800 -0.011 0.000 2.096 198 Q HA -0.204 4.135 4.340 -0.001 0.000 0.204 198 Q C 1.817 177.819 176.000 0.003 0.000 0.982 198 Q CA 1.469 57.271 55.803 -0.002 0.000 0.850 198 Q CB 0.006 28.747 28.738 0.004 0.000 0.901 198 Q HN 0.332 nan 8.270 nan 0.000 0.422 199 E N 0.274 120.476 120.200 0.003 0.000 2.110 199 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 199 E C 2.013 178.613 176.600 -0.000 0.000 0.988 199 E CA 1.289 57.715 56.400 0.044 0.000 0.804 199 E CB 0.091 29.814 29.700 0.038 0.000 0.745 199 E HN 0.324 nan 8.360 nan 0.000 0.458 200 K N 0.472 120.819 120.400 -0.089 0.000 2.097 200 K HA -0.056 4.264 4.320 -0.001 0.000 0.205 200 K C 2.174 178.706 176.600 -0.114 0.000 1.050 200 K CA 0.779 56.967 56.287 -0.165 0.000 0.938 200 K CB -0.028 32.358 32.500 -0.190 0.000 0.718 200 K HN 0.010 nan 8.250 nan 0.000 0.442 201 R N 0.168 120.632 120.500 -0.060 0.000 2.091 201 R HA -0.112 4.228 4.340 -0.001 0.000 0.238 201 R C 2.491 178.767 176.300 -0.040 0.000 1.136 201 R CA 1.441 57.520 56.100 -0.035 0.000 0.959 201 R CB -0.571 29.723 30.300 -0.011 0.000 0.856 201 R HN 0.325 nan 8.270 nan 0.000 0.437 202 G N 1.561 110.344 108.800 -0.027 0.000 2.418 202 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 202 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 202 G C 1.359 176.119 174.900 -0.233 0.000 1.158 202 G CA 0.428 45.531 45.100 0.004 0.000 0.771 202 G HN 0.183 nan 8.290 nan 0.000 0.545 203 L N 0.507 121.390 121.223 -0.566 0.000 2.017 203 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 203 L C 2.787 179.484 176.870 -0.289 0.000 1.073 203 L CA 2.713 56.982 54.840 -0.951 0.000 0.745 203 L CB -0.951 40.680 42.059 -0.714 0.000 0.894 203 L HN 0.422 nan 8.230 nan 0.000 0.432 204 Q N -0.753 118.964 119.800 -0.139 0.000 2.030 204 Q HA -0.252 4.087 4.340 -0.001 0.000 0.204 204 Q C 2.131 178.136 176.000 0.008 0.000 0.986 204 Q CA 2.244 58.030 55.803 -0.028 0.000 0.843 204 Q CB -0.300 28.427 28.738 -0.018 0.000 0.904 204 Q HN 0.665 nan 8.270 nan 0.000 0.420 205 A N 0.046 122.870 122.820 0.007 0.000 1.933 205 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 205 A C 1.861 179.492 177.584 0.079 0.000 1.175 205 A CA 1.326 53.386 52.037 0.039 0.000 0.628 205 A CB -0.988 18.039 19.000 0.045 0.000 0.814 205 A HN 0.626 nan 8.150 nan 0.000 0.444 206 F N 0.102 120.021 119.950 -0.052 0.000 2.134 206 F HA -0.170 4.356 4.527 -0.001 0.000 0.299 206 F C 2.324 178.170 175.800 0.078 0.000 1.097 206 F CA 2.088 60.103 58.000 0.026 0.000 1.264 206 F CB -0.151 38.845 39.000 -0.007 0.000 1.001 206 F HN 0.150 nan 8.300 nan 0.000 0.479 207 M N -0.043 119.681 119.600 0.207 0.000 2.193 207 M HA -0.122 4.357 4.480 -0.001 0.000 0.265 207 M C 2.165 178.476 176.300 0.017 0.000 1.071 207 M CA 1.782 57.157 55.300 0.125 0.000 1.140 207 M CB -0.550 32.135 32.600 0.141 0.000 1.369 207 M HN 0.267 nan 8.290 nan 0.000 0.423 208 E N -0.642 119.568 120.200 0.017 0.000 2.216 208 E HA -0.086 4.263 4.350 -0.001 0.000 0.192 208 E C 1.421 178.009 176.600 -0.019 0.000 0.988 208 E CA 1.417 57.815 56.400 -0.002 0.000 0.834 208 E CB -0.393 29.311 29.700 0.006 0.000 0.772 208 E HN 0.295 nan 8.360 nan 0.000 0.479 209 T N -0.333 114.202 114.554 -0.031 0.000 2.985 209 T HA 0.121 4.471 4.350 -0.001 0.000 0.266 209 T C 1.340 176.004 174.700 -0.059 0.000 1.076 209 T CA 1.229 63.306 62.100 -0.038 0.000 1.135 209 T CB 0.182 69.028 68.868 -0.036 0.000 0.890 209 T HN 0.576 nan 8.240 nan 0.000 0.480 210 G N -0.574 108.169 108.800 -0.094 0.000 2.227 210 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.168 210 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.168 210 G C 1.153 175.968 174.900 -0.141 0.000 1.006 210 G CA -0.027 45.018 45.100 -0.092 0.000 0.684 210 G HN 0.486 nan 8.290 nan 0.000 0.489 211 C N 1.437 120.565 119.300 -0.286 0.000 2.422 211 C HA 0.048 4.507 4.460 -0.001 0.000 0.279 211 C C 3.206 178.072 174.990 -0.206 0.000 1.305 211 C CA 2.123 60.894 59.018 -0.412 0.000 1.757 211 C CB -1.357 25.621 27.740 -1.271 0.000 1.962 211 C HN 0.865 nan 8.230 nan 0.000 0.499 212 T N -0.485 113.990 114.554 -0.132 0.000 3.113 212 T HA 0.073 4.422 4.350 -0.001 0.000 0.263 212 T C 1.707 176.467 174.700 0.100 0.000 1.143 212 T CA 1.161 63.327 62.100 0.110 0.000 1.090 212 T CB -0.290 68.610 68.868 0.053 0.000 0.922 212 T HN 0.517 nan 8.240 nan 0.000 0.521 213 A N 0.202 123.023 122.820 0.002 0.000 2.024 213 A HA 0.018 4.338 4.320 -0.001 0.000 0.220 213 A C 2.421 180.037 177.584 0.053 0.000 1.164 213 A CA 1.435 53.463 52.037 -0.015 0.000 0.643 213 A CB -0.930 18.034 19.000 -0.060 0.000 0.806 213 A HN 0.743 nan 8.150 nan 0.000 0.451 214 C N -2.779 116.520 119.300 -0.002 0.000 3.637 214 C HA 0.294 4.753 4.460 -0.001 0.000 0.439 214 C C 0.415 175.273 174.990 -0.221 0.000 1.443 214 C CA -0.602 58.298 59.018 -0.196 0.000 2.037 214 C CB -0.441 26.905 27.740 -0.658 0.000 2.957 214 C HN 0.569 nan 8.230 nan 0.000 0.669 215 H N 1.222 120.394 119.070 0.170 0.000 2.683 215 H HA 0.454 5.010 4.556 -0.001 0.000 0.270 215 H C -0.909 174.625 175.328 0.344 0.000 1.201 215 H CA 0.157 56.340 56.048 0.226 0.000 1.277 215 H CB 0.150 30.200 29.762 0.479 0.000 1.400 215 H HN 0.592 nan 8.280 nan 0.000 0.504 216 Y N -0.297 120.141 120.300 0.231 0.000 2.677 216 Y HA 0.625 5.175 4.550 -0.000 0.000 0.334 216 Y C 0.711 176.642 175.900 0.052 0.000 1.154 216 Y CA -0.790 57.375 58.100 0.108 0.000 1.070 216 Y CB 0.521 38.969 38.460 -0.020 0.000 1.294 216 Y HN 0.664 nan 8.280 nan 0.000 0.475 217 G N 0.212 109.169 108.800 0.261 0.000 2.645 217 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.239 217 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.239 217 G C 0.481 175.424 174.900 0.072 0.000 1.331 217 G CA 0.225 45.419 45.100 0.157 0.000 0.890 217 G HN 1.609 nan 8.290 nan 0.000 0.572 218 V N 0.270 120.204 119.914 0.033 0.000 2.407 218 V HA -0.094 4.025 4.120 -0.001 0.000 0.248 218 V C 2.160 178.314 176.094 0.100 0.000 1.055 218 V CA 3.033 65.334 62.300 0.002 0.000 1.049 218 V CB -0.434 31.245 31.823 -0.240 0.000 0.662 218 V HN 0.656 nan 8.190 nan 0.000 0.455 219 N N -0.811 117.948 118.700 0.098 0.000 2.236 219 N HA 0.164 4.903 4.740 -0.001 0.000 0.196 219 N C 0.008 175.681 175.510 0.271 0.000 1.114 219 N CA -0.039 53.112 53.050 0.168 0.000 0.859 219 N CB 0.111 38.672 38.487 0.122 0.000 0.982 219 N HN 0.429 nan 8.380 nan 0.000 0.493 220 F N -0.205 119.747 119.950 0.003 0.000 3.039 220 F HA -0.147 4.380 4.527 -0.000 0.000 0.287 220 F C 1.124 177.019 175.800 0.157 0.000 0.956 220 F CA 0.884 58.924 58.000 0.066 0.000 0.971 220 F CB -1.410 37.492 39.000 -0.163 0.000 0.943 220 F HN 0.196 nan 8.300 nan 0.000 0.766 221 G N -1.690 107.153 108.800 0.072 0.000 2.331 221 G HA2 0.538 4.497 3.960 -0.001 0.000 0.402 221 G HA3 0.538 4.497 3.960 -0.001 0.000 0.402 221 G C 0.574 175.404 174.900 -0.117 0.000 1.275 221 G CA 0.404 45.491 45.100 -0.022 0.000 1.003 221 G HN 1.693 nan 8.290 nan 0.000 0.500 222 G N -1.659 107.075 108.800 -0.111 0.000 2.179 222 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.260 222 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.260 222 G C 1.001 175.803 174.900 -0.164 0.000 0.977 222 G CA 1.578 46.610 45.100 -0.113 0.000 0.641 222 G HN 1.147 nan 8.290 nan 0.000 0.533 223 Q N 0.229 119.888 119.800 -0.235 0.000 2.350 223 Q HA 0.251 4.591 4.340 -0.001 0.000 0.225 223 Q C 0.751 176.621 176.000 -0.218 0.000 0.878 223 Q CA 1.481 57.169 55.803 -0.193 0.000 0.935 223 Q CB 0.956 29.583 28.738 -0.186 0.000 1.099 223 Q HN 0.862 nan 8.270 nan 0.000 0.527 224 D N -1.601 118.613 120.400 -0.309 0.000 2.779 224 D HA 0.211 4.851 4.640 -0.001 0.000 0.331 224 D C -1.231 174.726 176.300 -0.572 0.000 1.331 224 D CA -0.719 53.004 54.000 -0.462 0.000 0.866 224 D CB 0.191 40.927 40.800 -0.107 0.000 1.409 224 D HN -0.188 nan 8.370 nan 0.000 0.486 225 Y N -0.836 119.323 120.300 -0.234 0.000 2.429 225 Y HA 0.650 5.199 4.550 -0.002 0.000 0.342 225 Y C 0.189 175.737 175.900 -0.587 0.000 1.004 225 Y CA -0.448 57.529 58.100 -0.205 0.000 1.075 225 Y CB 1.927 40.331 38.460 -0.093 0.000 1.214 225 Y HN 0.260 nan 8.280 nan 0.000 0.455 226 H N 0.632 119.870 119.070 0.280 0.000 3.012 226 H HA 0.288 4.843 4.556 -0.001 0.000 0.367 226 H C -2.902 172.583 175.328 0.261 0.000 1.211 226 H CA -2.167 54.010 56.048 0.214 0.000 1.139 226 H CB 2.246 32.099 29.762 0.151 0.000 1.838 226 H HN 0.316 nan 8.280 nan 0.000 0.550 227 P HA -0.054 nan 4.420 nan 0.000 0.266 227 P C -0.259 177.311 177.300 0.449 0.000 1.195 227 P CA 0.032 63.344 63.100 0.355 0.000 0.768 227 P CB 0.335 32.189 31.700 0.258 0.000 0.838 228 F N 3.753 123.895 119.950 0.320 0.000 2.377 228 F HA 0.485 5.011 4.527 -0.001 0.000 0.360 228 F C 0.974 176.829 175.800 0.091 0.000 1.147 228 F CA -0.707 57.411 58.000 0.197 0.000 1.170 228 F CB -0.979 38.138 39.000 0.195 0.000 1.339 228 F HN 0.630 nan 8.300 nan 0.000 0.552 229 G N 5.365 114.368 108.800 0.340 0.000 2.247 229 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.111 229 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.111 229 G C 0.538 175.513 174.900 0.125 0.000 1.045 229 G CA 0.036 45.205 45.100 0.116 0.000 0.715 229 G HN 0.726 nan 8.290 nan 0.000 0.485 230 L N 0.040 121.359 121.223 0.159 0.000 2.013 230 L HA 0.054 4.394 4.340 -0.001 0.000 0.212 230 L C 2.334 179.253 176.870 0.083 0.000 1.073 230 L CA 2.464 57.380 54.840 0.128 0.000 0.753 230 L CB -0.179 41.956 42.059 0.128 0.000 0.890 230 L HN 0.418 nan 8.230 nan 0.000 0.432 231 I N -1.510 119.100 120.570 0.067 0.000 3.039 231 I HA 0.282 4.451 4.170 -0.001 0.000 0.270 231 I C 0.897 177.029 176.117 0.026 0.000 1.150 231 I CA 0.855 62.181 61.300 0.043 0.000 1.448 231 I CB -0.962 37.061 38.000 0.038 0.000 1.197 231 I HN 0.241 nan 8.210 nan 0.000 0.450 232 A N 0.834 123.666 122.820 0.020 0.000 2.486 232 A HA 0.543 4.862 4.320 -0.001 0.000 0.300 232 A C -0.517 177.041 177.584 -0.042 0.000 1.048 232 A CA -0.567 51.464 52.037 -0.009 0.000 0.696 232 A CB 1.571 20.567 19.000 -0.008 0.000 1.278 232 A HN -0.014 nan 8.150 nan 0.000 0.405 233 K N 2.303 122.656 120.400 -0.080 0.000 2.401 233 K HA 0.445 4.764 4.320 -0.001 0.000 0.278 233 K C -2.031 174.449 176.600 -0.201 0.000 1.018 233 K CA -0.886 55.307 56.287 -0.157 0.000 0.981 233 K CB 0.368 32.772 32.500 -0.161 0.000 0.933 233 K HN 0.586 nan 8.250 nan 0.000 0.477 234 P HA 0.211 nan 4.420 nan 0.000 0.277 234 P C -0.127 176.987 177.300 -0.309 0.000 1.271 234 P CA -0.651 62.231 63.100 -0.363 0.000 0.795 234 P CB 0.486 31.766 31.700 -0.700 0.000 1.101 235 G N -0.869 107.789 108.800 -0.236 0.000 2.699 235 G HA2 0.262 4.221 3.960 -0.001 0.000 0.246 235 G HA3 0.262 4.221 3.960 -0.001 0.000 0.246 235 G C 1.139 175.915 174.900 -0.207 0.000 1.219 235 G CA 0.105 45.100 45.100 -0.176 0.000 0.866 235 G HN 0.526 nan 8.290 nan 0.000 0.572 236 A N -0.490 122.240 122.820 -0.151 0.000 2.015 236 A HA 0.009 4.328 4.320 -0.001 0.000 0.219 236 A C 2.141 179.652 177.584 -0.121 0.000 1.163 236 A CA 1.655 53.608 52.037 -0.139 0.000 0.646 236 A CB -0.195 18.749 19.000 -0.093 0.000 0.806 236 A HN 0.582 nan 8.150 nan 0.000 0.448 237 E N -0.184 119.953 120.200 -0.105 0.000 2.076 237 E HA -0.067 4.282 4.350 -0.001 0.000 0.190 237 E C 2.144 178.666 176.600 -0.130 0.000 0.979 237 E CA 1.162 57.510 56.400 -0.086 0.000 0.807 237 E CB -0.555 29.116 29.700 -0.047 0.000 0.761 237 E HN 0.394 nan 8.360 nan 0.000 0.454 238 V N 0.876 120.686 119.914 -0.173 0.000 2.453 238 V HA -0.122 3.997 4.120 -0.001 0.000 0.247 238 V C 1.253 177.117 176.094 -0.383 0.000 1.048 238 V CA 0.873 63.029 62.300 -0.240 0.000 1.049 238 V CB -0.102 31.563 31.823 -0.264 0.000 0.672 238 V HN 0.079 nan 8.190 nan 0.000 0.457 239 L N 2.570 123.566 121.223 -0.379 0.000 2.502 239 L HA 0.512 4.851 4.340 -0.001 0.000 0.247 239 L C -2.603 174.174 176.870 -0.155 0.000 1.180 239 L CA -2.198 52.453 54.840 -0.314 0.000 0.956 239 L CB 0.857 42.593 42.059 -0.539 0.000 1.282 239 L HN 0.018 nan 8.230 nan 0.000 0.470 240 P HA 0.085 nan 4.420 nan 0.000 0.264 240 P C 0.555 177.923 177.300 0.114 0.000 1.193 240 P CA 0.147 63.262 63.100 0.024 0.000 0.763 240 P CB 1.055 32.789 31.700 0.057 0.000 0.810 241 A N 3.983 126.847 122.820 0.073 0.000 2.019 241 A HA -0.068 4.252 4.320 -0.001 0.000 0.219 241 A C 2.153 179.899 177.584 0.270 0.000 1.164 241 A CA 1.893 54.029 52.037 0.164 0.000 0.644 241 A CB -1.401 17.648 19.000 0.080 0.000 0.805 241 A HN 0.621 nan 8.150 nan 0.000 0.449 242 G N -1.304 107.601 108.800 0.175 0.000 2.813 242 G HA2 0.073 4.032 3.960 -0.001 0.000 0.209 242 G HA3 0.073 4.032 3.960 -0.001 0.000 0.209 242 G C 0.172 175.162 174.900 0.150 0.000 1.150 242 G CA 0.668 45.849 45.100 0.135 0.000 0.785 242 G HN 0.408 nan 8.290 nan 0.000 0.535 243 D N 0.734 121.280 120.400 0.244 0.000 2.473 243 D HA 0.213 4.852 4.640 -0.001 0.000 0.226 243 D C 1.470 177.933 176.300 0.271 0.000 1.089 243 D CA -0.344 53.805 54.000 0.248 0.000 0.883 243 D CB 0.899 41.889 40.800 0.316 0.000 1.029 243 D HN 0.059 nan 8.370 nan 0.000 0.517 244 T N 0.466 115.009 114.554 -0.018 0.000 3.169 244 T HA 0.395 4.745 4.350 -0.001 0.000 0.250 244 T C 1.263 175.732 174.700 -0.384 0.000 1.111 244 T CA 0.315 62.187 62.100 -0.380 0.000 1.010 244 T CB -0.036 68.559 68.868 -0.455 0.000 0.984 244 T HN 0.508 nan 8.240 nan 0.000 0.537 245 G N 2.510 111.068 108.800 -0.403 0.000 2.556 245 G HA2 -0.426 3.533 3.960 -0.001 0.000 0.283 245 G HA3 -0.426 3.533 3.960 -0.001 0.000 0.283 245 G C 0.692 175.303 174.900 -0.482 0.000 1.177 245 G CA 0.425 44.958 45.100 -0.944 0.000 0.978 245 G HN 0.575 nan 8.290 nan 0.000 0.554 246 R N -0.059 120.139 120.500 -0.503 0.000 2.200 246 R HA 0.058 4.398 4.340 -0.001 0.000 0.234 246 R C 2.457 178.613 176.300 -0.239 0.000 1.127 246 R CA 2.279 58.178 56.100 -0.336 0.000 0.989 246 R CB -0.555 29.510 30.300 -0.392 0.000 0.869 246 R HN 0.564 nan 8.270 nan 0.000 0.459 247 F N 1.605 121.368 119.950 -0.313 0.000 2.154 247 F HA -0.205 4.321 4.527 -0.002 0.000 0.301 247 F C 1.512 177.195 175.800 -0.195 0.000 1.087 247 F CA 1.910 59.764 58.000 -0.242 0.000 1.274 247 F CB -0.034 38.807 39.000 -0.266 0.000 1.009 247 F HN 0.147 nan 8.300 nan 0.000 0.485 248 E N -0.534 119.544 120.200 -0.205 0.000 2.204 248 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 248 E C 2.221 178.659 176.600 -0.270 0.000 0.990 248 E CA 1.328 57.594 56.400 -0.223 0.000 0.821 248 E CB -0.145 29.490 29.700 -0.108 0.000 0.750 248 E HN 0.369 nan 8.360 nan 0.000 0.477 249 V N 0.535 120.290 119.914 -0.265 0.000 2.492 249 V HA -0.131 3.988 4.120 -0.001 0.000 0.241 249 V C 2.459 178.401 176.094 -0.254 0.000 1.041 249 V CA 1.956 64.125 62.300 -0.219 0.000 1.057 249 V CB -0.138 31.575 31.823 -0.184 0.000 0.711 249 V HN 0.414 nan 8.190 nan 0.000 0.468 250 T N -4.064 110.301 114.554 -0.314 0.000 3.037 250 T HA 0.083 4.432 4.350 -0.001 0.000 0.252 250 T C 1.354 175.842 174.700 -0.353 0.000 1.073 250 T CA 0.136 62.072 62.100 -0.273 0.000 1.091 250 T CB 0.054 68.790 68.868 -0.221 0.000 0.935 250 T HN 0.138 nan 8.240 nan 0.000 0.488 251 R N 1.594 121.699 120.500 -0.658 0.000 3.758 251 R HA -0.119 4.220 4.340 -0.001 0.000 0.299 251 R C -1.066 175.020 176.300 -0.357 0.000 1.182 251 R CA 0.898 56.457 56.100 -0.901 0.000 0.809 251 R CB -2.672 27.323 30.300 -0.508 0.000 1.249 251 R HN 0.590 nan 8.270 nan 0.000 0.497 252 T N -0.205 114.250 114.554 -0.166 0.000 2.767 252 T HA 0.220 4.570 4.350 -0.001 0.000 0.284 252 T C 1.591 176.438 174.700 0.244 0.000 0.973 252 T CA 0.206 62.332 62.100 0.042 0.000 0.996 252 T CB 1.588 70.444 68.868 -0.021 0.000 0.927 252 T HN 0.299 nan 8.240 nan 0.000 0.456 253 T N -0.150 114.531 114.554 0.213 0.000 2.962 253 T HA -0.114 4.235 4.350 -0.001 0.000 0.270 253 T C 1.274 176.004 174.700 0.049 0.000 1.088 253 T CA 0.822 62.999 62.100 0.127 0.000 1.127 253 T CB -0.203 68.678 68.868 0.022 0.000 0.883 253 T HN 0.390 nan 8.240 nan 0.000 0.493 254 D N 1.872 122.304 120.400 0.052 0.000 2.311 254 D HA -0.064 4.575 4.640 -0.001 0.000 0.212 254 D C 1.200 177.520 176.300 0.033 0.000 0.972 254 D CA 0.847 54.868 54.000 0.034 0.000 0.887 254 D CB -0.304 40.513 40.800 0.028 0.000 0.915 254 D HN 0.462 nan 8.370 nan 0.000 0.497 255 D N 0.462 120.891 120.400 0.048 0.000 2.328 255 D HA 0.009 4.649 4.640 -0.001 0.000 0.221 255 D C -0.091 176.198 176.300 -0.018 0.000 1.072 255 D CA 0.003 54.008 54.000 0.007 0.000 0.850 255 D CB -0.053 40.724 40.800 -0.037 0.000 0.922 255 D HN 0.313 nan 8.370 nan 0.000 0.516 256 E N 0.388 120.550 120.200 -0.064 0.000 2.415 256 E HA -0.063 4.286 4.350 -0.001 0.000 0.260 256 E C -0.182 176.324 176.600 -0.157 0.000 1.016 256 E CA 0.077 56.307 56.400 -0.283 0.000 0.924 256 E CB 0.122 29.642 29.700 -0.301 0.000 0.961 256 E HN 0.137 nan 8.360 nan 0.000 0.459 257 Y N -0.768 119.503 120.300 -0.049 0.000 4.177 257 Y HA -0.241 4.308 4.550 -0.001 0.000 0.227 257 Y C -0.196 175.774 175.900 0.117 0.000 1.154 257 Y CA 0.048 58.196 58.100 0.080 0.000 1.887 257 Y CB -2.108 36.452 38.460 0.168 0.000 1.594 257 Y HN 0.284 nan 8.280 nan 0.000 0.668 258 V N 1.530 121.419 119.914 -0.043 0.000 2.465 258 V HA 0.501 4.620 4.120 -0.001 0.000 0.279 258 V C 0.197 176.157 176.094 -0.223 0.000 1.045 258 V CA -0.402 61.918 62.300 0.034 0.000 0.938 258 V CB 1.034 32.861 31.823 0.006 0.000 0.986 258 V HN 0.121 nan 8.190 nan 0.000 0.467 259 F N 2.655 122.771 119.950 0.276 0.000 2.611 259 F HA 0.574 5.101 4.527 -0.001 0.000 0.324 259 F C 0.383 176.442 175.800 0.432 0.000 1.061 259 F CA -0.996 57.202 58.000 0.330 0.000 0.954 259 F CB 1.487 40.683 39.000 0.327 0.000 1.301 259 F HN 0.287 nan 8.300 nan 0.000 0.482 260 R N 1.588 122.492 120.500 0.673 0.000 2.489 260 R HA 0.497 4.836 4.340 -0.001 0.000 0.287 260 R C -0.379 176.109 176.300 0.312 0.000 1.053 260 R CA -0.333 56.000 56.100 0.388 0.000 1.036 260 R CB 0.518 30.981 30.300 0.272 0.000 0.966 260 R HN 0.804 nan 8.270 nan 0.000 0.432 261 A N 3.858 126.788 122.820 0.183 0.000 2.561 261 A HA 0.211 4.530 4.320 -0.001 0.000 0.251 261 A C 0.260 177.904 177.584 0.099 0.000 1.062 261 A CA 0.462 52.552 52.037 0.088 0.000 0.761 261 A CB -0.003 18.924 19.000 -0.121 0.000 0.986 261 A HN 0.889 nan 8.150 nan 0.000 0.510 262 A N 5.651 128.620 122.820 0.248 0.000 2.488 262 A HA 0.526 4.846 4.320 -0.001 0.000 0.249 262 A C -2.071 175.631 177.584 0.197 0.000 1.083 262 A CA -1.172 50.973 52.037 0.180 0.000 0.768 262 A CB -0.277 18.887 19.000 0.272 0.000 1.017 262 A HN 0.680 nan 8.150 nan 0.000 0.496 263 P HA 0.159 nan 4.420 nan 0.000 0.276 263 P C 0.085 177.411 177.300 0.043 0.000 1.243 263 P CA 0.069 63.215 63.100 0.078 0.000 0.768 263 P CB 0.736 32.441 31.700 0.008 0.000 0.856 264 L N 1.754 123.003 121.223 0.043 0.000 2.592 264 L HA 0.137 4.476 4.340 -0.001 0.000 0.227 264 L C 1.341 178.065 176.870 -0.244 0.000 1.127 264 L CA -0.215 54.548 54.840 -0.128 0.000 0.884 264 L CB -0.283 41.632 42.059 -0.239 0.000 1.065 264 L HN 0.249 nan 8.230 nan 0.000 0.457 265 R N 1.981 122.381 120.500 -0.168 0.000 2.583 265 R HA -0.060 4.280 4.340 -0.001 0.000 0.274 265 R C 0.509 176.717 176.300 -0.153 0.000 0.998 265 R CA 0.250 56.236 56.100 -0.190 0.000 1.081 265 R CB -0.147 30.110 30.300 -0.071 0.000 0.940 265 R HN 0.321 nan 8.270 nan 0.000 0.413 266 N N 0.047 118.640 118.700 -0.179 0.000 2.713 266 N HA -0.206 4.534 4.740 -0.001 0.000 0.251 266 N C 1.023 176.481 175.510 -0.086 0.000 1.117 266 N CA 0.973 53.952 53.050 -0.119 0.000 0.770 266 N CB -1.133 37.314 38.487 -0.068 0.000 1.137 266 N HN 0.444 nan 8.380 nan 0.000 0.566 267 V N 0.583 120.419 119.914 -0.131 0.000 2.469 267 V HA -0.184 3.936 4.120 -0.001 0.000 0.251 267 V C 2.339 178.455 176.094 0.036 0.000 1.064 267 V CA 2.545 64.816 62.300 -0.048 0.000 1.066 267 V CB -0.439 31.278 31.823 -0.177 0.000 0.667 267 V HN 0.537 nan 8.190 nan 0.000 0.461 268 A N -0.559 122.224 122.820 -0.061 0.000 2.070 268 A HA -0.056 4.263 4.320 -0.001 0.000 0.220 268 A C 1.994 179.611 177.584 0.055 0.000 1.159 268 A CA 1.731 53.766 52.037 -0.003 0.000 0.656 268 A CB -0.427 18.529 19.000 -0.073 0.000 0.800 268 A HN 0.618 nan 8.150 nan 0.000 0.453 269 L N -0.645 120.596 121.223 0.031 0.000 2.567 269 L HA 0.043 4.383 4.340 -0.001 0.000 0.225 269 L C 1.469 178.354 176.870 0.026 0.000 1.119 269 L CA 1.142 55.998 54.840 0.026 0.000 0.871 269 L CB -0.017 42.045 42.059 0.006 0.000 1.036 269 L HN 0.505 nan 8.230 nan 0.000 0.459 270 T N -3.088 111.487 114.554 0.035 0.000 3.331 270 T HA 0.517 4.867 4.350 -0.001 0.000 0.282 270 T C 0.535 175.064 174.700 -0.285 0.000 1.010 270 T CA -0.251 61.825 62.100 -0.039 0.000 0.928 270 T CB 0.260 69.139 68.868 0.018 0.000 1.154 270 T HN 0.086 nan 8.240 nan 0.000 0.516 271 A N 3.200 125.751 122.820 -0.448 0.000 2.492 271 A HA 0.553 4.873 4.320 -0.001 0.000 0.236 271 A C -1.716 175.478 177.584 -0.649 0.000 1.078 271 A CA -0.980 50.465 52.037 -0.987 0.000 0.773 271 A CB -0.119 18.626 19.000 -0.424 0.000 1.023 271 A HN 0.446 nan 8.150 nan 0.000 0.504 272 P HA 0.346 nan 4.420 nan 0.000 0.279 272 P C -1.118 175.552 177.300 -1.051 0.000 1.282 272 P CA 0.107 62.437 63.100 -1.283 0.000 0.788 272 P CB 0.338 31.007 31.700 -1.720 0.000 1.139 273 Y N -1.905 118.133 120.300 -0.436 0.000 2.567 273 Y HA 0.526 5.075 4.550 -0.001 0.000 0.333 273 Y C 0.465 176.105 175.900 -0.434 0.000 1.106 273 Y CA -0.148 57.673 58.100 -0.465 0.000 1.157 273 Y CB 0.352 38.398 38.460 -0.689 0.000 1.277 273 Y HN 0.289 nan 8.280 nan 0.000 0.490 274 F N -0.938 119.070 119.950 0.096 0.000 2.183 274 F HA -0.264 4.262 4.527 -0.001 0.000 0.318 274 F C 1.650 177.043 175.800 -0.678 0.000 0.454 274 F CA 0.206 58.080 58.000 -0.209 0.000 0.912 274 F CB -0.588 38.322 39.000 -0.150 0.000 4.135 274 F HN 0.846 nan 8.300 nan 0.000 0.137 275 H N -0.555 117.868 119.070 -1.078 0.000 2.491 275 H HA 0.002 4.558 4.556 -0.001 0.000 0.290 275 H C 1.546 176.490 175.328 -0.640 0.000 1.050 275 H CA 1.603 56.715 56.048 -1.560 0.000 1.309 275 H CB -0.359 28.379 29.762 -1.705 0.000 1.392 275 H HN 0.518 nan 8.280 nan 0.000 0.554 276 S N -0.336 114.863 115.700 -0.834 0.000 2.503 276 S HA 0.199 4.669 4.470 -0.001 0.000 0.217 276 S C 1.794 176.223 174.600 -0.286 0.000 0.999 276 S CA 0.283 58.189 58.200 -0.489 0.000 0.914 276 S CB -0.247 62.655 63.200 -0.496 0.000 0.782 276 S HN 0.728 nan 8.310 nan 0.000 0.520 277 G N 1.381 110.010 108.800 -0.284 0.000 2.283 277 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.280 277 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.280 277 G C 0.591 175.263 174.900 -0.380 0.000 1.029 277 G CA 0.557 45.453 45.100 -0.341 0.000 0.840 277 G HN 1.437 nan 8.290 nan 0.000 0.505 278 V N -3.652 116.117 119.914 -0.242 0.000 3.578 278 V HA 0.553 4.672 4.120 -0.001 0.000 0.290 278 V C 0.865 176.882 176.094 -0.129 0.000 1.376 278 V CA 0.356 62.559 62.300 -0.161 0.000 1.083 278 V CB 0.870 32.665 31.823 -0.047 0.000 0.911 278 V HN 0.392 nan 8.190 nan 0.000 0.433 279 V N 1.041 120.864 119.914 -0.151 0.000 2.328 279 V HA 0.332 4.451 4.120 -0.001 0.000 0.278 279 V C 0.389 176.416 176.094 -0.112 0.000 1.021 279 V CA -0.217 62.086 62.300 0.004 0.000 0.838 279 V CB 0.802 32.718 31.823 0.154 0.000 0.999 279 V HN 0.589 nan 8.190 nan 0.000 0.447 280 W N 1.095 122.427 121.300 0.052 0.000 2.640 280 W HA 0.186 4.845 4.660 -0.001 0.000 0.268 280 W C 0.957 177.550 176.519 0.124 0.000 1.263 280 W CA -0.110 57.242 57.345 0.012 0.000 1.344 280 W CB 0.625 30.081 29.460 -0.007 0.000 1.093 280 W HN 0.390 nan 8.180 nan 0.000 0.603 281 E N 1.249 121.652 120.200 0.337 0.000 2.146 281 E HA 0.065 4.414 4.350 -0.001 0.000 0.282 281 E C 0.885 177.590 176.600 0.175 0.000 0.989 281 E CA -0.345 56.203 56.400 0.247 0.000 0.799 281 E CB 1.724 31.522 29.700 0.163 0.000 1.088 281 E HN -0.033 nan 8.360 nan 0.000 0.397 282 L N 3.990 125.274 121.223 0.101 0.000 2.046 282 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 282 L C 1.872 178.641 176.870 -0.167 0.000 1.077 282 L CA 2.330 57.009 54.840 -0.268 0.000 0.747 282 L CB -0.668 41.193 42.059 -0.330 0.000 0.896 282 L HN 0.628 nan 8.230 nan 0.000 0.432 283 A N -0.907 121.884 122.820 -0.047 0.000 1.972 283 A HA -0.248 4.072 4.320 -0.001 0.000 0.219 283 A C 2.243 179.839 177.584 0.021 0.000 1.169 283 A CA 1.695 53.725 52.037 -0.012 0.000 0.635 283 A CB -0.618 18.390 19.000 0.014 0.000 0.810 283 A HN 0.556 nan 8.150 nan 0.000 0.446 284 E N 0.250 120.479 120.200 0.047 0.000 2.072 284 E HA -0.016 4.333 4.350 -0.001 0.000 0.191 284 E C 1.995 178.670 176.600 0.126 0.000 0.985 284 E CA 1.430 57.884 56.400 0.091 0.000 0.801 284 E CB -0.450 29.319 29.700 0.116 0.000 0.750 284 E HN 0.458 nan 8.360 nan 0.000 0.452 285 A N 0.122 122.976 122.820 0.056 0.000 1.908 285 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 285 A C 2.484 180.162 177.584 0.156 0.000 1.181 285 A CA 1.658 53.736 52.037 0.069 0.000 0.627 285 A CB -0.829 17.880 19.000 -0.486 0.000 0.818 285 A HN 0.211 nan 8.150 nan 0.000 0.445 286 V N -0.037 119.893 119.914 0.026 0.000 2.343 286 V HA -0.287 3.832 4.120 -0.001 0.000 0.247 286 V C 2.489 178.646 176.094 0.104 0.000 1.051 286 V CA 2.452 64.787 62.300 0.058 0.000 1.036 286 V CB -0.624 31.212 31.823 0.021 0.000 0.654 286 V HN 0.564 nan 8.190 nan 0.000 0.451 287 K N -0.385 120.074 120.400 0.099 0.000 2.057 287 K HA -0.074 4.245 4.320 -0.001 0.000 0.206 287 K C 2.046 178.719 176.600 0.122 0.000 1.050 287 K CA 1.486 57.830 56.287 0.095 0.000 0.935 287 K CB -0.274 32.274 32.500 0.079 0.000 0.715 287 K HN 0.374 nan 8.250 nan 0.000 0.439 288 I N 0.819 121.496 120.570 0.179 0.000 2.226 288 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 288 I C 2.467 178.704 176.117 0.199 0.000 1.100 288 I CA 1.041 62.456 61.300 0.191 0.000 1.374 288 I CB -0.156 38.013 38.000 0.281 0.000 1.057 288 I HN 0.232 nan 8.210 nan 0.000 0.413 289 M N -0.376 119.376 119.600 0.253 0.000 2.117 289 M HA -0.209 4.270 4.480 -0.001 0.000 0.262 289 M C 2.626 179.006 176.300 0.134 0.000 1.065 289 M CA 1.598 57.023 55.300 0.210 0.000 1.114 289 M CB -0.990 31.747 32.600 0.228 0.000 1.361 289 M HN 0.220 nan 8.290 nan 0.000 0.408 290 S N 0.122 115.885 115.700 0.105 0.000 2.359 290 S HA -0.123 4.347 4.470 -0.001 0.000 0.224 290 S C 2.059 176.696 174.600 0.061 0.000 1.035 290 S CA 1.963 60.202 58.200 0.066 0.000 1.018 290 S CB -0.026 63.206 63.200 0.054 0.000 0.876 290 S HN 0.484 nan 8.310 nan 0.000 0.448 291 S N 1.260 116.999 115.700 0.066 0.000 2.356 291 S HA 0.036 4.506 4.470 -0.001 0.000 0.223 291 S C 2.200 176.830 174.600 0.050 0.000 1.032 291 S CA 1.129 59.358 58.200 0.049 0.000 1.005 291 S CB -0.631 62.594 63.200 0.042 0.000 0.867 291 S HN 0.688 nan 8.310 nan 0.000 0.449 292 A N 0.949 123.813 122.820 0.074 0.000 1.898 292 A HA -0.005 4.314 4.320 -0.001 0.000 0.214 292 A C 2.104 179.749 177.584 0.102 0.000 1.183 292 A CA 0.866 52.951 52.037 0.081 0.000 0.622 292 A CB -0.234 18.842 19.000 0.127 0.000 0.824 292 A HN 0.340 nan 8.150 nan 0.000 0.444 293 Q N -1.187 118.678 119.800 0.109 0.000 2.391 293 Q HA 0.301 4.640 4.340 -0.001 0.000 0.211 293 Q C 1.548 177.580 176.000 0.054 0.000 0.908 293 Q CA 0.778 56.636 55.803 0.093 0.000 0.920 293 Q CB 0.352 29.143 28.738 0.087 0.000 1.056 293 Q HN 0.741 nan 8.270 nan 0.000 0.523 294 I N -1.683 118.913 120.570 0.044 0.000 4.244 294 I HA 0.182 4.351 4.170 -0.001 0.000 0.318 294 I C 0.901 177.032 176.117 0.023 0.000 1.282 294 I CA 0.525 61.840 61.300 0.024 0.000 1.276 294 I CB 0.787 38.793 38.000 0.011 0.000 1.183 294 I HN 0.202 nan 8.210 nan 0.000 0.431 295 G N 2.061 110.879 108.800 0.028 0.000 2.137 295 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.237 295 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.237 295 G C 0.176 175.088 174.900 0.019 0.000 1.002 295 G CA 0.295 45.408 45.100 0.022 0.000 0.702 295 G HN 0.281 nan 8.290 nan 0.000 0.515 296 T N 1.251 115.818 114.554 0.021 0.000 2.797 296 T HA 0.512 4.861 4.350 -0.001 0.000 0.279 296 T C -0.318 174.397 174.700 0.024 0.000 0.991 296 T CA -0.549 61.562 62.100 0.019 0.000 0.979 296 T CB 1.694 70.571 68.868 0.015 0.000 0.943 296 T HN 0.188 nan 8.240 nan 0.000 0.444 297 E N 3.387 123.600 120.200 0.022 0.000 2.089 297 E HA 0.258 4.607 4.350 -0.001 0.000 0.284 297 E C -0.098 176.518 176.600 0.026 0.000 1.023 297 E CA -0.265 56.151 56.400 0.025 0.000 0.819 297 E CB 1.025 30.737 29.700 0.021 0.000 1.076 297 E HN 0.527 nan 8.360 nan 0.000 0.396 298 L N 2.416 123.659 121.223 0.032 0.000 2.417 298 L HA 0.124 4.464 4.340 -0.001 0.000 0.268 298 L C 1.295 178.183 176.870 0.029 0.000 1.158 298 L CA -0.307 54.552 54.840 0.032 0.000 0.819 298 L CB 0.364 42.447 42.059 0.040 0.000 1.112 298 L HN 0.489 nan 8.230 nan 0.000 0.458 299 T N -2.558 112.012 114.554 0.026 0.000 2.813 299 T HA 0.057 4.406 4.350 -0.001 0.000 0.297 299 T C 0.716 175.432 174.700 0.026 0.000 1.036 299 T CA -0.795 61.319 62.100 0.024 0.000 1.044 299 T CB 0.955 69.835 68.868 0.020 0.000 0.993 299 T HN 0.498 nan 8.240 nan 0.000 0.535 300 D N 0.074 120.489 120.400 0.024 0.000 2.133 300 D HA -0.120 4.520 4.640 -0.001 0.000 0.195 300 D C 2.057 178.372 176.300 0.024 0.000 0.997 300 D CA 1.395 55.410 54.000 0.025 0.000 0.840 300 D CB -0.321 40.492 40.800 0.022 0.000 0.947 300 D HN 0.691 nan 8.370 nan 0.000 0.452 301 Q N 0.538 120.351 119.800 0.022 0.000 2.084 301 Q HA -0.121 4.219 4.340 -0.001 0.000 0.202 301 Q C 2.019 178.035 176.000 0.025 0.000 0.978 301 Q CA 1.455 57.271 55.803 0.021 0.000 0.844 301 Q CB -0.108 28.641 28.738 0.017 0.000 0.898 301 Q HN 0.355 nan 8.270 nan 0.000 0.426 302 Q N -0.959 118.858 119.800 0.028 0.000 2.119 302 Q HA -0.085 4.254 4.340 -0.001 0.000 0.201 302 Q C 2.000 178.027 176.000 0.045 0.000 0.972 302 Q CA 1.314 57.138 55.803 0.035 0.000 0.847 302 Q CB -0.216 28.542 28.738 0.034 0.000 0.903 302 Q HN 0.483 nan 8.270 nan 0.000 0.433 303 A N 1.041 123.886 122.820 0.041 0.000 1.898 303 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 303 A C 1.942 179.547 177.584 0.035 0.000 1.181 303 A CA 1.146 53.209 52.037 0.043 0.000 0.620 303 A CB -0.236 18.787 19.000 0.039 0.000 0.819 303 A HN 0.175 nan 8.150 nan 0.000 0.442 304 E N 0.474 120.692 120.200 0.028 0.000 2.072 304 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 304 E C 1.523 178.138 176.600 0.026 0.000 0.985 304 E CA 1.338 57.751 56.400 0.021 0.000 0.801 304 E CB -0.394 29.316 29.700 0.018 0.000 0.750 304 E HN 0.556 nan 8.360 nan 0.000 0.452 305 D N 0.733 121.154 120.400 0.035 0.000 2.104 305 D HA -0.125 4.515 4.640 -0.001 0.000 0.194 305 D C 2.159 178.508 176.300 0.081 0.000 0.994 305 D CA 0.740 54.767 54.000 0.045 0.000 0.830 305 D CB -0.365 40.457 40.800 0.037 0.000 0.959 305 D HN 0.190 nan 8.370 nan 0.000 0.452 306 I N 0.848 121.477 120.570 0.099 0.000 2.226 306 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 306 I C 2.268 178.448 176.117 0.105 0.000 1.100 306 I CA 1.108 62.511 61.300 0.170 0.000 1.374 306 I CB -0.347 37.769 38.000 0.194 0.000 1.057 306 I HN -0.002 nan 8.210 nan 0.000 0.413 307 T N 0.754 115.323 114.554 0.026 0.000 2.746 307 T HA -0.172 4.177 4.350 -0.001 0.000 0.267 307 T C 2.059 176.713 174.700 -0.075 0.000 1.039 307 T CA 1.458 63.526 62.100 -0.053 0.000 1.142 307 T CB -0.316 68.525 68.868 -0.044 0.000 0.866 307 T HN 0.491 nan 8.240 nan 0.000 0.444 308 A N 1.332 124.138 122.820 -0.023 0.000 1.902 308 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 308 A C 2.012 179.566 177.584 -0.051 0.000 1.181 308 A CA 1.548 53.566 52.037 -0.031 0.000 0.623 308 A CB -0.988 18.015 19.000 0.004 0.000 0.818 308 A HN 0.499 nan 8.150 nan 0.000 0.443 309 F N 0.870 120.735 119.950 -0.141 0.000 2.126 309 F HA -0.145 4.381 4.527 -0.001 0.000 0.299 309 F C 1.788 177.396 175.800 -0.320 0.000 1.096 309 F CA 1.624 59.500 58.000 -0.207 0.000 1.255 309 F CB -0.517 38.359 39.000 -0.205 0.000 0.997 309 F HN 0.140 nan 8.300 nan 0.000 0.479 310 L N 0.171 120.963 121.223 -0.719 0.000 2.127 310 L HA -0.150 4.190 4.340 -0.001 0.000 0.211 310 L C 2.781 179.260 176.870 -0.652 0.000 1.089 310 L CA 1.169 55.481 54.840 -0.880 0.000 0.757 310 L CB -1.614 40.120 42.059 -0.541 0.000 0.899 310 L HN 0.375 nan 8.230 nan 0.000 0.434 311 G N -0.218 108.337 108.800 -0.410 0.000 2.450 311 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.220 311 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.220 311 G C 1.623 176.346 174.900 -0.295 0.000 1.130 311 G CA 1.242 46.176 45.100 -0.278 0.000 0.760 311 G HN 0.472 nan 8.290 nan 0.000 0.557 312 T N -0.821 113.510 114.554 -0.373 0.000 3.163 312 T HA 0.182 4.531 4.350 -0.001 0.000 0.260 312 T C 1.980 176.482 174.700 -0.330 0.000 1.156 312 T CA 0.236 62.176 62.100 -0.267 0.000 1.072 312 T CB -0.177 68.615 68.868 -0.126 0.000 0.937 312 T HN 0.217 nan 8.240 nan 0.000 0.528 313 L N 1.024 121.914 121.223 -0.556 0.000 2.591 313 L HA 0.188 4.527 4.340 -0.001 0.000 0.228 313 L C 0.609 177.294 176.870 -0.309 0.000 1.133 313 L CA -0.036 54.477 54.840 -0.544 0.000 0.880 313 L CB -0.458 41.075 42.059 -0.876 0.000 1.033 313 L HN 0.180 nan 8.230 nan 0.000 0.450 314 T N 1.054 115.471 114.554 -0.228 0.000 2.737 314 T HA 0.373 4.722 4.350 -0.001 0.000 0.296 314 T C 0.715 175.361 174.700 -0.090 0.000 0.922 314 T CA -0.216 61.801 62.100 -0.138 0.000 1.079 314 T CB 1.301 70.102 68.868 -0.112 0.000 0.892 314 T HN 0.341 nan 8.240 nan 0.000 0.514 315 G N 2.198 110.959 108.800 -0.065 0.000 2.532 315 G HA2 0.392 4.352 3.960 -0.001 0.000 0.291 315 G HA3 0.392 4.352 3.960 -0.001 0.000 0.291 315 G C -0.483 174.401 174.900 -0.025 0.000 1.349 315 G CA -0.837 44.242 45.100 -0.034 0.000 1.038 315 G HN 0.690 nan 8.290 nan 0.000 0.518 316 E N 0.854 121.045 120.200 -0.015 0.000 2.415 316 E HA 0.045 4.394 4.350 -0.001 0.000 0.260 316 E C -0.120 176.472 176.600 -0.014 0.000 1.016 316 E CA 0.095 56.488 56.400 -0.012 0.000 0.924 316 E CB 0.554 30.249 29.700 -0.008 0.000 0.961 316 E HN 0.201 nan 8.360 nan 0.000 0.459 317 Q N 3.405 123.198 119.800 -0.011 0.000 2.304 317 Q HA 0.206 4.545 4.340 -0.001 0.000 0.260 317 Q C -2.123 173.873 176.000 -0.007 0.000 0.965 317 Q CA -1.998 53.800 55.803 -0.009 0.000 0.898 317 Q CB 0.174 28.914 28.738 0.002 0.000 1.196 317 Q HN 0.309 nan 8.270 nan 0.000 0.402 318 P HA -0.027 nan 4.420 nan 0.000 0.264 318 P C -0.746 176.564 177.300 0.016 0.000 1.183 318 P CA 0.121 63.212 63.100 -0.015 0.000 0.763 318 P CB 0.447 32.118 31.700 -0.049 0.000 0.807 319 V N 5.876 125.801 119.914 0.017 0.000 2.304 319 V HA 0.281 4.400 4.120 -0.001 0.000 0.269 319 V C 0.329 176.442 176.094 0.032 0.000 1.036 319 V CA -0.156 62.159 62.300 0.026 0.000 0.840 319 V CB 0.143 31.975 31.823 0.015 0.000 1.036 319 V HN 0.396 nan 8.190 nan 0.000 0.466 320 I N 3.825 124.425 120.570 0.050 0.000 2.355 320 I HA 0.371 4.541 4.170 -0.001 0.000 0.288 320 I C -0.288 175.815 176.117 -0.024 0.000 0.999 320 I CA -0.642 60.685 61.300 0.045 0.000 1.163 320 I CB 1.627 39.712 38.000 0.141 0.000 1.316 320 I HN 0.413 nan 8.210 nan 0.000 0.454 321 D N 5.106 125.474 120.400 -0.053 0.000 2.401 321 D HA -0.014 4.626 4.640 -0.001 0.000 0.254 321 D C 0.286 176.474 176.300 -0.187 0.000 1.192 321 D CA 0.240 54.194 54.000 -0.077 0.000 0.885 321 D CB 0.557 41.322 40.800 -0.059 0.000 1.147 321 D HN 0.373 nan 8.370 nan 0.000 0.478 322 H N 4.296 123.200 119.070 -0.276 0.000 3.004 322 H HA 0.078 4.634 4.556 -0.001 0.000 0.316 322 H C -2.096 173.024 175.328 -0.347 0.000 1.014 322 H CA -1.102 54.665 56.048 -0.468 0.000 1.454 322 H CB 0.570 30.153 29.762 -0.298 0.000 1.472 322 H HN 0.180 nan 8.280 nan 0.000 0.571 323 P HA 0.046 nan 4.420 nan 0.000 0.272 323 P C -0.233 177.096 177.300 0.049 0.000 1.223 323 P CA -0.428 62.572 63.100 -0.166 0.000 0.784 323 P CB 1.079 32.643 31.700 -0.228 0.000 0.923 324 I N 2.747 123.317 120.570 -0.001 0.000 2.312 324 I HA 0.208 4.378 4.170 -0.001 0.000 0.291 324 I C 0.845 176.952 176.117 -0.017 0.000 1.031 324 I CA -0.571 60.735 61.300 0.010 0.000 1.293 324 I CB -0.369 37.620 38.000 -0.017 0.000 1.403 324 I HN 0.229 nan 8.210 nan 0.000 0.484 325 L N 7.928 129.160 121.223 0.015 0.000 2.395 325 L HA 0.358 4.698 4.340 -0.001 0.000 0.269 325 L C -1.854 174.969 176.870 -0.079 0.000 1.133 325 L CA -1.686 53.142 54.840 -0.020 0.000 0.812 325 L CB 0.133 42.242 42.059 0.083 0.000 1.125 325 L HN 0.333 nan 8.230 nan 0.000 0.452 326 P HA 0.017 nan 4.420 nan 0.000 0.267 326 P C -0.763 176.522 177.300 -0.026 0.000 1.200 326 P CA -0.256 62.747 63.100 -0.162 0.000 0.772 326 P CB 0.471 31.965 31.700 -0.343 0.000 0.855 327 V N 3.580 123.493 119.914 -0.002 0.000 2.583 327 V HA 0.173 4.292 4.120 -0.001 0.000 0.287 327 V C 1.141 177.267 176.094 0.053 0.000 1.051 327 V CA -0.434 61.883 62.300 0.028 0.000 1.010 327 V CB 0.490 32.324 31.823 0.018 0.000 0.988 327 V HN 0.591 nan 8.190 nan 0.000 0.478 328 R N 2.711 123.248 120.500 0.063 0.000 2.738 328 R HA 0.485 4.824 4.340 -0.001 0.000 0.268 328 R C 0.092 176.424 176.300 0.052 0.000 1.062 328 R CA -0.098 56.043 56.100 0.070 0.000 1.158 328 R CB 0.457 30.797 30.300 0.067 0.000 1.046 328 R HN 0.801 nan 8.270 nan 0.000 0.493 329 T N -2.254 112.331 114.554 0.051 0.000 2.773 329 T HA 0.407 4.756 4.350 -0.001 0.000 0.278 329 T C 1.247 175.966 174.700 0.032 0.000 1.011 329 T CA -0.506 61.617 62.100 0.039 0.000 1.014 329 T CB 1.353 70.246 68.868 0.040 0.000 1.293 329 T HN 0.522 nan 8.240 nan 0.000 0.554 330 G N 0.278 109.094 108.800 0.026 0.000 2.422 330 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.218 330 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.218 330 G C 1.358 176.269 174.900 0.018 0.000 1.146 330 G CA 1.400 46.512 45.100 0.020 0.000 0.769 330 G HN 1.091 nan 8.290 nan 0.000 0.547 331 T N -1.837 112.728 114.554 0.018 0.000 3.105 331 T HA 0.223 4.572 4.350 -0.001 0.000 0.253 331 T C 0.829 175.537 174.700 0.014 0.000 1.047 331 T CA 0.088 62.196 62.100 0.013 0.000 0.944 331 T CB -0.043 68.830 68.868 0.008 0.000 1.016 331 T HN -0.010 nan 8.240 nan 0.000 0.544 332 T N 5.067 119.636 114.554 0.025 0.000 2.908 332 T HA 0.218 4.567 4.350 -0.001 0.000 0.301 332 T C -2.356 172.356 174.700 0.020 0.000 1.019 332 T CA -0.531 61.587 62.100 0.030 0.000 1.152 332 T CB 0.398 69.296 68.868 0.049 0.000 0.966 332 T HN 0.239 nan 8.240 nan 0.000 0.540 333 P HA 0.085 nan 4.420 nan 0.000 0.265 333 P C -0.127 177.183 177.300 0.017 0.000 1.187 333 P CA -0.125 62.978 63.100 0.004 0.000 0.766 333 P CB 0.369 32.062 31.700 -0.011 0.000 0.820 334 L N 5.070 126.302 121.223 0.016 0.000 2.417 334 L HA 0.254 4.593 4.340 -0.001 0.000 0.268 334 L C -1.725 175.163 176.870 0.030 0.000 1.158 334 L CA -1.938 52.917 54.840 0.024 0.000 0.819 334 L CB -0.183 41.888 42.059 0.020 0.000 1.112 334 L HN 0.255 nan 8.230 nan 0.000 0.458 335 P HA 0.033 nan 4.420 nan 0.000 0.266 335 P C -0.370 176.963 177.300 0.054 0.000 1.195 335 P CA -0.075 63.057 63.100 0.053 0.000 0.768 335 P CB 0.423 32.157 31.700 0.057 0.000 0.838 336 T N -1.038 113.560 114.554 0.073 0.000 3.466 336 T HA 0.290 4.639 4.350 -0.001 0.000 0.297 336 T C -1.871 172.914 174.700 0.141 0.000 1.640 336 T CA -1.502 60.648 62.100 0.083 0.000 1.631 336 T CB 0.443 69.350 68.868 0.064 0.000 0.928 336 T HN 0.195 nan 8.240 nan 0.000 0.688 337 P HA 0.066 nan 4.420 nan 0.000 0.221 337 P C 0.497 177.812 177.300 0.025 0.000 1.150 337 P CA 0.651 63.788 63.100 0.061 0.000 0.800 337 P CB 0.223 31.933 31.700 0.017 0.000 0.787 338 M N 0.000 119.628 119.600 0.047 0.000 2.572 338 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 338 M CA 0.000 55.322 55.300 0.037 0.000 0.988 338 M CB 0.000 32.611 32.600 0.018 0.000 1.302 338 M HN 0.000 nan 8.290 nan 0.000 0.411