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 3hc1_1_A DATA FIRST_RESID 7 DATA SEQUENCE DVETRLTLAR EFXSGVDELP TVPDIVLRIA GKLNDPDVAI DEVADLLLQD DATA SEQUENCE QVLTARVVHL ANSPLYSAAR PISSIRDAVI YLGLDLLREA IFTCAIVDLF DATA SEQUENCE KTGKGPLNRS TLWAHSLGVA RIAKLIAERT GFLNPVNVYV AGLLHDVGEV DATA SEQUENCE FINFFRGKEF SQVVTLVDEE KITFGQAEER LFGTSHCEVG FALAKRWSLN DATA SEQUENCE EFICDTILYH HDIEAVPYKQ AAIVAXVAFA DEYCTLRRLG FEGHKPVDSV DATA SEQUENCE RTLLENHPSW GVIRRSLGGS DFDEKLIVAE LDSSIVEIRA AVDELFLL 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.275 176.300 -0.042 0.000 2.045 7 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 7 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 8 V N 0.265 120.148 119.914 -0.051 0.000 2.427 8 V HA -0.117 3.999 4.120 -0.007 0.000 0.248 8 V C 2.620 178.659 176.094 -0.092 0.000 1.051 8 V CA 1.789 64.036 62.300 -0.089 0.000 1.048 8 V CB -0.033 31.721 31.823 -0.113 0.000 0.666 8 V HN 0.590 nan 8.190 nan 0.000 0.456 9 E N 0.283 120.445 120.200 -0.063 0.000 2.118 9 E HA -0.180 4.166 4.350 -0.007 0.000 0.195 9 E C 2.319 178.897 176.600 -0.036 0.000 0.992 9 E CA 1.803 58.175 56.400 -0.047 0.000 0.804 9 E CB -0.615 29.070 29.700 -0.024 0.000 0.741 9 E HN 0.598 nan 8.360 nan 0.000 0.458 10 T N 1.120 115.655 114.554 -0.031 0.000 2.674 10 T HA -0.134 4.212 4.350 -0.007 0.000 0.265 10 T C 2.013 176.697 174.700 -0.026 0.000 1.039 10 T CA 1.443 63.531 62.100 -0.021 0.000 1.150 10 T CB -0.123 68.735 68.868 -0.017 0.000 0.864 10 T HN 0.114 nan 8.240 nan 0.000 0.427 11 R N 0.400 120.873 120.500 -0.045 0.000 2.096 11 R HA 0.099 4.435 4.340 -0.007 0.000 0.235 11 R C 2.427 178.688 176.300 -0.064 0.000 1.127 11 R CA 0.921 56.988 56.100 -0.056 0.000 0.968 11 R CB -0.442 29.810 30.300 -0.080 0.000 0.861 11 R HN 0.340 nan 8.270 nan 0.000 0.440 12 L N -0.470 120.706 121.223 -0.078 0.000 2.056 12 L HA -0.144 4.192 4.340 -0.007 0.000 0.207 12 L C 2.182 179.039 176.870 -0.021 0.000 1.078 12 L CA 1.291 56.092 54.840 -0.065 0.000 0.749 12 L CB -0.521 41.483 42.059 -0.092 0.000 0.901 12 L HN 0.227 nan 8.230 nan 0.000 0.433 13 T N 0.328 114.874 114.554 -0.014 0.000 2.684 13 T HA -0.182 4.164 4.350 -0.007 0.000 0.267 13 T C 1.967 176.676 174.700 0.016 0.000 1.036 13 T CA 1.303 63.406 62.100 0.004 0.000 1.148 13 T CB -0.263 68.608 68.868 0.005 0.000 0.863 13 T HN 0.173 nan 8.240 nan 0.000 0.436 14 L N 0.664 121.897 121.223 0.015 0.000 2.046 14 L HA -0.129 4.207 4.340 -0.007 0.000 0.208 14 L C 3.031 179.933 176.870 0.053 0.000 1.077 14 L CA 1.235 56.099 54.840 0.041 0.000 0.747 14 L CB -0.686 41.392 42.059 0.031 0.000 0.896 14 L HN 0.252 nan 8.230 nan 0.000 0.432 15 A N 0.197 123.020 122.820 0.005 0.000 1.883 15 A HA -0.237 4.079 4.320 -0.007 0.000 0.217 15 A C 2.377 179.982 177.584 0.035 0.000 1.186 15 A CA 1.728 53.764 52.037 -0.001 0.000 0.624 15 A CB -0.514 18.458 19.000 -0.046 0.000 0.822 15 A HN 0.335 nan 8.150 nan 0.000 0.444 16 R N -0.497 120.010 120.500 0.011 0.000 2.081 16 R HA -0.103 4.233 4.340 -0.007 0.000 0.235 16 R C 2.058 178.373 176.300 0.024 0.000 1.131 16 R CA 1.329 57.425 56.100 -0.006 0.000 0.960 16 R CB -0.295 29.998 30.300 -0.012 0.000 0.856 16 R HN 0.554 nan 8.270 nan 0.000 0.436 17 E N 0.377 120.610 120.200 0.055 0.000 2.110 17 E HA -0.143 4.203 4.350 -0.007 0.000 0.193 17 E C 0.867 177.530 176.600 0.104 0.000 0.988 17 E CA 0.547 56.987 56.400 0.066 0.000 0.804 17 E CB -0.295 29.448 29.700 0.072 0.000 0.745 17 E HN 0.115 nan 8.360 nan 0.000 0.458 21 G N 1.631 110.409 108.800 -0.037 0.000 2.744 21 G HA2 0.277 4.233 3.960 -0.007 0.000 0.211 21 G HA3 0.277 4.233 3.960 -0.007 0.000 0.211 21 G C 0.303 175.178 174.900 -0.043 0.000 1.143 21 G CA 0.546 45.612 45.100 -0.055 0.000 0.788 21 G HN 0.377 nan 8.290 nan 0.000 0.534 22 V N 0.974 120.886 119.914 -0.004 0.000 2.432 22 V HA 0.164 4.280 4.120 -0.007 0.000 0.275 22 V C 1.036 177.154 176.094 0.041 0.000 1.043 22 V CA -0.413 61.910 62.300 0.039 0.000 0.925 22 V CB 1.638 33.538 31.823 0.127 0.000 0.985 22 V HN 0.195 nan 8.190 nan 0.000 0.466 23 D N 3.251 123.676 120.400 0.042 0.000 2.113 23 D HA -0.068 4.568 4.640 -0.007 0.000 0.206 23 D C 1.014 177.342 176.300 0.047 0.000 0.979 23 D CA 1.005 55.026 54.000 0.035 0.000 0.862 23 D CB 0.289 41.106 40.800 0.027 0.000 1.013 23 D HN 0.705 nan 8.370 nan 0.000 0.455 24 E N -0.042 120.204 120.200 0.077 0.000 2.259 24 E HA 0.336 4.682 4.350 -0.007 0.000 0.281 24 E C -0.695 175.939 176.600 0.057 0.000 1.027 24 E CA -0.345 56.106 56.400 0.085 0.000 0.838 24 E CB 0.671 30.441 29.700 0.117 0.000 1.066 24 E HN 0.200 nan 8.360 nan 0.000 0.401 25 L N 6.150 127.365 121.223 -0.014 0.000 2.331 25 L HA 0.502 4.838 4.340 -0.007 0.000 0.275 25 L C -1.992 174.787 176.870 -0.152 0.000 1.022 25 L CA -2.388 52.359 54.840 -0.154 0.000 0.812 25 L CB 1.538 43.565 42.059 -0.054 0.000 1.257 25 L HN 0.545 nan 8.230 nan 0.000 0.435 26 P HA 0.088 nan 4.420 nan 0.000 0.269 26 P C -0.760 176.711 177.300 0.284 0.000 1.215 26 P CA -0.147 62.981 63.100 0.047 0.000 0.780 26 P CB 0.723 32.511 31.700 0.147 0.000 0.898 27 T N -1.855 112.774 114.554 0.125 0.000 2.930 27 T HA 0.648 4.994 4.350 -0.007 0.000 0.290 27 T C -0.044 174.388 174.700 -0.448 0.000 1.052 27 T CA -0.840 61.184 62.100 -0.127 0.000 1.017 27 T CB 1.303 70.110 68.868 -0.102 0.000 1.137 27 T HN 0.361 nan 8.240 nan 0.000 0.511 28 V N -1.522 117.866 119.914 -0.878 0.000 2.628 28 V HA 0.728 4.844 4.120 -0.007 0.000 0.306 28 V C -2.872 172.972 176.094 -0.417 0.000 1.045 28 V CA -2.811 59.068 62.300 -0.702 0.000 0.905 28 V CB 0.613 31.841 31.823 -0.991 0.000 0.997 28 V HN 0.774 nan 8.190 nan 0.000 0.436 29 P HA 0.079 nan 4.420 nan 0.000 0.266 29 P C 0.094 177.308 177.300 -0.144 0.000 1.186 29 P CA 0.357 63.354 63.100 -0.172 0.000 0.767 29 P CB 0.424 32.041 31.700 -0.139 0.000 0.820 30 D N 1.069 121.412 120.400 -0.096 0.000 2.182 30 D HA -0.161 4.474 4.640 -0.007 0.000 0.201 30 D C 1.627 177.911 176.300 -0.026 0.000 0.986 30 D CA 0.829 54.794 54.000 -0.058 0.000 0.847 30 D CB -0.385 40.392 40.800 -0.037 0.000 0.942 30 D HN 0.373 nan 8.370 nan 0.000 0.467 31 I N -0.066 120.489 120.570 -0.025 0.000 2.394 31 I HA -0.227 3.939 4.170 -0.007 0.000 0.251 31 I C 1.762 177.914 176.117 0.058 0.000 1.136 31 I CA 0.778 62.087 61.300 0.015 0.000 1.425 31 I CB 0.193 38.199 38.000 0.009 0.000 1.079 31 I HN -0.083 nan 8.210 nan 0.000 0.425 32 V N 0.642 120.563 119.914 0.012 0.000 2.307 32 V HA -0.275 3.841 4.120 -0.007 0.000 0.245 32 V C 2.323 178.514 176.094 0.162 0.000 1.045 32 V CA 1.900 64.243 62.300 0.072 0.000 1.024 32 V CB -0.542 31.188 31.823 -0.155 0.000 0.651 32 V HN 0.454 nan 8.190 nan 0.000 0.449 33 L N 0.453 121.706 121.223 0.050 0.000 2.083 33 L HA -0.153 4.183 4.340 -0.007 0.000 0.209 33 L C 2.756 179.677 176.870 0.086 0.000 1.083 33 L CA 2.332 57.212 54.840 0.065 0.000 0.752 33 L CB -0.600 41.464 42.059 0.007 0.000 0.899 33 L HN 0.236 nan 8.230 nan 0.000 0.433 34 R N -0.223 120.320 120.500 0.071 0.000 2.070 34 R HA -0.099 4.237 4.340 -0.007 0.000 0.233 34 R C 2.250 178.610 176.300 0.099 0.000 1.137 34 R CA 1.939 58.082 56.100 0.071 0.000 0.945 34 R CB -1.140 29.192 30.300 0.053 0.000 0.845 34 R HN 0.644 nan 8.270 nan 0.000 0.430 35 I N 0.638 121.290 120.570 0.138 0.000 2.142 35 I HA -0.187 3.979 4.170 -0.007 0.000 0.240 35 I C 2.895 179.102 176.117 0.149 0.000 1.078 35 I CA 1.643 63.039 61.300 0.161 0.000 1.343 35 I CB -0.720 37.427 38.000 0.246 0.000 1.046 35 I HN 0.494 nan 8.210 nan 0.000 0.405 36 A N 0.908 123.840 122.820 0.188 0.000 1.940 36 A HA -0.258 4.058 4.320 -0.007 0.000 0.221 36 A C 2.365 180.035 177.584 0.142 0.000 1.190 36 A CA 2.333 54.459 52.037 0.148 0.000 0.647 36 A CB -1.556 17.552 19.000 0.180 0.000 0.821 36 A HN 0.530 nan 8.150 nan 0.000 0.457 37 G N -1.473 107.400 108.800 0.122 0.000 2.448 37 G HA2 -0.070 3.885 3.960 -0.007 0.000 0.218 37 G HA3 -0.070 3.885 3.960 -0.007 0.000 0.218 37 G C 1.408 176.367 174.900 0.098 0.000 1.135 37 G CA 0.746 45.911 45.100 0.108 0.000 0.784 37 G HN 0.477 nan 8.290 nan 0.000 0.543 38 K N 0.070 120.524 120.400 0.090 0.000 2.358 38 K HA 0.313 4.629 4.320 -0.007 0.000 0.197 38 K C 2.029 178.667 176.600 0.065 0.000 1.025 38 K CA -0.297 56.032 56.287 0.069 0.000 1.104 38 K CB 0.369 32.905 32.500 0.061 0.000 0.855 38 K HN 0.287 nan 8.250 nan 0.000 0.531 39 L N 1.168 122.441 121.223 0.083 0.000 2.189 39 L HA -0.209 4.127 4.340 -0.007 0.000 0.214 39 L C 1.387 178.277 176.870 0.034 0.000 1.097 39 L CA 1.096 55.977 54.840 0.068 0.000 0.764 39 L CB -0.305 41.818 42.059 0.106 0.000 0.900 39 L HN 0.204 nan 8.230 nan 0.000 0.436 40 N N -1.060 117.656 118.700 0.027 0.000 2.353 40 N HA -0.041 4.695 4.740 -0.007 0.000 0.185 40 N C 0.205 175.711 175.510 -0.006 0.000 1.098 40 N CA 0.312 53.358 53.050 -0.007 0.000 0.872 40 N CB -0.013 38.463 38.487 -0.018 0.000 0.970 40 N HN 0.179 nan 8.380 nan 0.000 0.467 41 D N 1.651 122.056 120.400 0.009 0.000 2.365 41 D HA 0.140 4.776 4.640 -0.007 0.000 0.237 41 D C -1.566 174.736 176.300 0.002 0.000 1.190 41 D CA -1.961 52.043 54.000 0.006 0.000 0.867 41 D CB 1.483 42.292 40.800 0.015 0.000 1.050 41 D HN 0.047 nan 8.370 nan 0.000 0.491 42 P HA 0.026 nan 4.420 nan 0.000 0.223 42 P C -0.160 177.138 177.300 -0.003 0.000 1.151 42 P CA 0.611 63.706 63.100 -0.008 0.000 0.787 42 P CB 0.413 32.102 31.700 -0.018 0.000 0.788 43 D N -0.294 120.106 120.400 -0.001 0.000 2.738 43 D HA 0.128 4.764 4.640 -0.007 0.000 0.246 43 D C -0.083 176.221 176.300 0.006 0.000 1.270 43 D CA -0.152 53.849 54.000 0.001 0.000 0.833 43 D CB 0.630 41.429 40.800 -0.001 0.000 1.040 43 D HN 0.005 nan 8.370 nan 0.000 0.487 44 V N 1.121 121.041 119.914 0.010 0.000 2.607 44 V HA 0.408 4.524 4.120 -0.007 0.000 0.289 44 V C 0.797 176.899 176.094 0.013 0.000 1.053 44 V CA -1.053 61.255 62.300 0.014 0.000 0.996 44 V CB 1.434 33.269 31.823 0.021 0.000 0.995 44 V HN 0.251 nan 8.190 nan 0.000 0.476 45 A N 4.291 127.119 122.820 0.013 0.000 2.451 45 A HA 0.347 4.663 4.320 -0.007 0.000 0.266 45 A C 1.154 178.748 177.584 0.016 0.000 1.119 45 A CA -0.174 51.870 52.037 0.012 0.000 0.786 45 A CB -0.115 18.891 19.000 0.011 0.000 1.061 45 A HN 0.967 nan 8.150 nan 0.000 0.503 46 I N 1.447 122.027 120.570 0.016 0.000 2.264 46 I HA -0.202 3.964 4.170 -0.007 0.000 0.248 46 I C 1.281 177.411 176.117 0.022 0.000 1.111 46 I CA 1.690 63.002 61.300 0.020 0.000 1.382 46 I CB 0.046 38.057 38.000 0.019 0.000 1.060 46 I HN 0.715 nan 8.210 nan 0.000 0.418 47 D N 0.588 120.999 120.400 0.019 0.000 2.219 47 D HA -0.185 4.451 4.640 -0.007 0.000 0.205 47 D C 1.975 178.286 176.300 0.019 0.000 0.970 47 D CA 1.086 55.097 54.000 0.019 0.000 0.851 47 D CB -0.101 40.708 40.800 0.015 0.000 0.943 47 D HN 0.554 nan 8.370 nan 0.000 0.488 48 E N 0.316 120.527 120.200 0.018 0.000 2.072 48 E HA -0.106 4.240 4.350 -0.007 0.000 0.191 48 E C 2.342 178.956 176.600 0.023 0.000 0.985 48 E CA 0.590 57.002 56.400 0.019 0.000 0.801 48 E CB 0.152 29.863 29.700 0.018 0.000 0.750 48 E HN 0.072 nan 8.360 nan 0.000 0.452 49 V N 1.583 121.514 119.914 0.027 0.000 2.261 49 V HA -0.291 3.825 4.120 -0.007 0.000 0.246 49 V C 2.398 178.511 176.094 0.032 0.000 1.047 49 V CA 1.877 64.197 62.300 0.034 0.000 1.015 49 V CB -0.898 30.949 31.823 0.040 0.000 0.642 49 V HN 0.325 nan 8.190 nan 0.000 0.446 50 A N 0.075 122.912 122.820 0.029 0.000 1.917 50 A HA -0.311 4.005 4.320 -0.007 0.000 0.219 50 A C 1.955 179.553 177.584 0.023 0.000 1.182 50 A CA 2.321 54.374 52.037 0.028 0.000 0.633 50 A CB -0.773 18.244 19.000 0.027 0.000 0.819 50 A HN 0.546 nan 8.150 nan 0.000 0.448 51 D N -0.110 120.302 120.400 0.020 0.000 2.218 51 D HA -0.086 4.550 4.640 -0.007 0.000 0.204 51 D C 1.812 178.120 176.300 0.014 0.000 0.976 51 D CA 0.729 54.738 54.000 0.016 0.000 0.853 51 D CB -0.316 40.493 40.800 0.014 0.000 0.939 51 D HN 0.505 nan 8.370 nan 0.000 0.481 52 L N -0.037 121.196 121.223 0.017 0.000 2.187 52 L HA -0.140 4.196 4.340 -0.007 0.000 0.213 52 L C 2.219 179.096 176.870 0.011 0.000 1.100 52 L CA 0.660 55.510 54.840 0.015 0.000 0.765 52 L CB -0.316 41.756 42.059 0.022 0.000 0.904 52 L HN 0.087 nan 8.230 nan 0.000 0.437 53 L N -0.955 120.276 121.223 0.014 0.000 2.313 53 L HA -0.114 4.222 4.340 -0.007 0.000 0.214 53 L C 2.411 179.285 176.870 0.006 0.000 1.119 53 L CA 0.315 55.162 54.840 0.011 0.000 0.809 53 L CB -0.330 41.739 42.059 0.017 0.000 0.933 53 L HN 0.231 nan 8.230 nan 0.000 0.449 54 L N -0.192 121.036 121.223 0.008 0.000 2.064 54 L HA -0.297 4.039 4.340 -0.007 0.000 0.216 54 L C 2.593 179.464 176.870 0.001 0.000 1.077 54 L CA 1.416 56.260 54.840 0.006 0.000 0.766 54 L CB -0.479 41.584 42.059 0.006 0.000 0.890 54 L HN 0.409 nan 8.230 nan 0.000 0.435 55 Q N -1.182 118.617 119.800 -0.002 0.000 2.432 55 Q HA 0.002 4.338 4.340 -0.007 0.000 0.205 55 Q C 0.209 176.203 176.000 -0.010 0.000 0.945 55 Q CA 0.527 56.327 55.803 -0.006 0.000 0.924 55 Q CB -0.075 28.658 28.738 -0.007 0.000 1.016 55 Q HN 0.341 nan 8.270 nan 0.000 0.503 56 D N 0.300 120.694 120.400 -0.009 0.000 2.477 56 D HA 0.209 4.845 4.640 -0.007 0.000 0.239 56 D C 0.952 177.244 176.300 -0.012 0.000 1.102 56 D CA -0.045 53.946 54.000 -0.015 0.000 0.901 56 D CB 0.875 41.664 40.800 -0.019 0.000 1.026 56 D HN 0.121 nan 8.370 nan 0.000 0.515 57 Q N 2.217 122.009 119.800 -0.014 0.000 2.170 57 Q HA -0.098 4.238 4.340 -0.007 0.000 0.203 57 Q C 1.949 177.942 176.000 -0.012 0.000 0.976 57 Q CA 1.795 57.593 55.803 -0.010 0.000 0.858 57 Q CB -0.539 28.193 28.738 -0.011 0.000 0.907 57 Q HN 0.478 nan 8.270 nan 0.000 0.433 58 V N 0.016 119.915 119.914 -0.025 0.000 2.283 58 V HA -0.148 3.968 4.120 -0.007 0.000 0.243 58 V C 2.405 178.479 176.094 -0.032 0.000 1.039 58 V CA 1.455 63.733 62.300 -0.037 0.000 1.016 58 V CB -0.585 31.202 31.823 -0.059 0.000 0.650 58 V HN 0.575 nan 8.190 nan 0.000 0.449 59 L N 0.238 121.440 121.223 -0.034 0.000 2.012 59 L HA -0.170 4.166 4.340 -0.007 0.000 0.210 59 L C 2.496 179.372 176.870 0.011 0.000 1.073 59 L CA 2.472 57.298 54.840 -0.022 0.000 0.748 59 L CB -1.075 40.969 42.059 -0.025 0.000 0.891 59 L HN 0.357 nan 8.230 nan 0.000 0.431 60 T N -0.234 114.327 114.554 0.010 0.000 2.652 60 T HA -0.223 4.123 4.350 -0.007 0.000 0.267 60 T C 1.880 176.603 174.700 0.037 0.000 1.039 60 T CA 1.618 63.732 62.100 0.022 0.000 1.153 60 T CB -0.604 68.273 68.868 0.015 0.000 0.863 60 T HN 0.532 nan 8.240 nan 0.000 0.428 61 A N 1.501 124.341 122.820 0.034 0.000 1.940 61 A HA -0.147 4.169 4.320 -0.007 0.000 0.219 61 A C 2.364 180.008 177.584 0.100 0.000 1.176 61 A CA 1.571 53.640 52.037 0.052 0.000 0.631 61 A CB -0.516 18.503 19.000 0.031 0.000 0.814 61 A HN 0.424 nan 8.150 nan 0.000 0.446 62 R N -0.833 119.729 120.500 0.105 0.000 2.073 62 R HA -0.087 4.249 4.340 -0.007 0.000 0.234 62 R C 2.073 178.511 176.300 0.230 0.000 1.134 62 R CA 1.524 57.754 56.100 0.218 0.000 0.952 62 R CB -0.560 29.835 30.300 0.158 0.000 0.850 62 R HN 0.398 nan 8.270 nan 0.000 0.433 63 V N 0.538 120.529 119.914 0.128 0.000 2.295 63 V HA -0.217 3.898 4.120 -0.007 0.000 0.246 63 V C 2.352 178.469 176.094 0.039 0.000 1.049 63 V CA 1.617 63.960 62.300 0.072 0.000 1.024 63 V CB -0.322 31.526 31.823 0.043 0.000 0.648 63 V HN 0.136 nan 8.190 nan 0.000 0.447 64 V N 0.002 119.949 119.914 0.055 0.000 2.392 64 V HA -0.348 3.768 4.120 -0.007 0.000 0.249 64 V C 2.375 178.493 176.094 0.041 0.000 1.059 64 V CA 2.639 64.961 62.300 0.037 0.000 1.051 64 V CB -0.979 30.868 31.823 0.041 0.000 0.658 64 V HN 0.740 nan 8.190 nan 0.000 0.455 65 H N -0.283 118.788 119.070 0.001 0.000 2.321 65 H HA -0.169 4.383 4.556 -0.007 0.000 0.300 65 H C 1.970 177.259 175.328 -0.065 0.000 1.087 65 H CA 2.144 58.183 56.048 -0.015 0.000 1.319 65 H CB -0.134 29.640 29.762 0.019 0.000 1.379 65 H HN 0.274 nan 8.280 nan 0.000 0.501 66 L N 0.437 121.617 121.223 -0.072 0.000 2.093 66 L HA 0.017 4.352 4.340 -0.007 0.000 0.208 66 L C 2.447 179.148 176.870 -0.281 0.000 1.085 66 L CA 1.871 56.575 54.840 -0.228 0.000 0.755 66 L CB -1.299 40.624 42.059 -0.227 0.000 0.904 66 L HN 0.425 nan 8.230 nan 0.000 0.435 67 A N -0.544 122.151 122.820 -0.209 0.000 1.940 67 A HA -0.264 4.052 4.320 -0.007 0.000 0.219 67 A C 2.163 179.725 177.584 -0.036 0.000 1.176 67 A CA 1.931 53.898 52.037 -0.117 0.000 0.631 67 A CB -0.864 18.103 19.000 -0.056 0.000 0.814 67 A HN 0.574 nan 8.150 nan 0.000 0.446 68 N N 0.229 118.876 118.700 -0.089 0.000 2.494 68 N HA -0.035 4.701 4.740 -0.007 0.000 0.182 68 N C 0.720 176.174 175.510 -0.094 0.000 1.076 68 N CA 0.785 53.782 53.050 -0.088 0.000 0.908 68 N CB -0.355 38.071 38.487 -0.103 0.000 0.967 68 N HN 0.496 nan 8.380 nan 0.000 0.449 69 S N -0.223 115.410 115.700 -0.112 0.000 2.568 69 S HA 0.131 4.597 4.470 -0.007 0.000 0.282 69 S C -1.523 173.086 174.600 0.015 0.000 1.338 69 S CA -1.039 57.116 58.200 -0.074 0.000 1.045 69 S CB 1.043 64.209 63.200 -0.057 0.000 0.873 69 S HN 0.025 nan 8.310 nan 0.000 0.516 70 P HA -0.148 nan 4.420 nan 0.000 0.216 70 P C 1.675 178.975 177.300 -0.000 0.000 1.154 70 P CA 0.648 63.748 63.100 -0.001 0.000 0.865 70 P CB -0.108 31.586 31.700 -0.010 0.000 0.789 71 L N -2.115 119.105 121.223 -0.005 0.000 2.079 71 L HA -0.184 4.152 4.340 -0.007 0.000 0.210 71 L C 2.212 178.950 176.870 -0.219 0.000 1.081 71 L CA 1.941 56.719 54.840 -0.103 0.000 0.752 71 L CB -1.149 40.841 42.059 -0.115 0.000 0.896 71 L HN -0.071 nan 8.230 nan 0.000 0.433 72 Y N -2.124 118.157 120.300 -0.032 0.000 2.343 72 Y HA 0.055 4.601 4.550 -0.007 0.000 0.294 72 Y C 2.637 178.533 175.900 -0.006 0.000 1.122 72 Y CA 1.246 59.332 58.100 -0.023 0.000 1.173 72 Y CB -0.184 38.259 38.460 -0.028 0.000 1.077 72 Y HN 0.074 nan 8.280 nan 0.000 0.542 73 S N -1.151 114.626 115.700 0.128 0.000 2.475 73 S HA 0.410 4.876 4.470 -0.007 0.000 0.224 73 S C 1.030 175.659 174.600 0.048 0.000 1.042 73 S CA 0.355 58.602 58.200 0.079 0.000 0.935 73 S CB -0.246 62.970 63.200 0.026 0.000 0.801 73 S HN 0.513 nan 8.310 nan 0.000 0.509 74 A N 1.280 124.114 122.820 0.024 0.000 5.691 74 A HA -0.146 4.170 4.320 -0.007 0.000 0.271 74 A C 1.391 178.977 177.584 0.003 0.000 2.133 74 A CA 0.590 52.633 52.037 0.011 0.000 0.713 74 A CB -1.912 17.100 19.000 0.020 0.000 1.115 74 A HN 1.131 nan 8.150 nan 0.000 0.356 75 A N 0.025 122.847 122.820 0.004 0.000 2.238 75 A HA 0.325 4.641 4.320 -0.007 0.000 0.208 75 A C 0.988 178.561 177.584 -0.020 0.000 1.177 75 A CA 1.043 53.076 52.037 -0.006 0.000 0.804 75 A CB -0.419 18.581 19.000 0.000 0.000 0.823 75 A HN 0.830 nan 8.150 nan 0.000 0.482 76 R N 1.141 121.626 120.500 -0.024 0.000 2.267 76 R HA 0.323 4.659 4.340 -0.007 0.000 0.319 76 R C -3.018 173.192 176.300 -0.150 0.000 1.067 76 R CA -1.889 54.160 56.100 -0.084 0.000 0.936 76 R CB -0.220 30.031 30.300 -0.082 0.000 1.006 76 R HN 0.044 nan 8.270 nan 0.000 0.452 77 P HA 0.160 nan 4.420 nan 0.000 0.275 77 P C -0.306 176.874 177.300 -0.200 0.000 1.276 77 P CA -0.134 62.880 63.100 -0.143 0.000 0.782 77 P CB 0.507 32.147 31.700 -0.101 0.000 0.851 78 I N 3.367 123.844 120.570 -0.155 0.000 2.312 78 I HA 0.115 4.281 4.170 -0.007 0.000 0.290 78 I C 1.219 177.291 176.117 -0.075 0.000 1.008 78 I CA 0.014 61.233 61.300 -0.136 0.000 1.226 78 I CB 0.708 38.652 38.000 -0.094 0.000 1.371 78 I HN 0.332 nan 8.210 nan 0.000 0.468 79 S N 2.974 118.637 115.700 -0.062 0.000 2.741 79 S HA 0.123 4.589 4.470 -0.007 0.000 0.245 79 S C 0.726 175.320 174.600 -0.011 0.000 1.083 79 S CA -0.303 57.879 58.200 -0.029 0.000 0.873 79 S CB 0.335 63.516 63.200 -0.031 0.000 0.814 79 S HN 0.622 nan 8.310 nan 0.000 0.476 80 S N 0.889 116.582 115.700 -0.011 0.000 2.681 80 S HA 0.635 5.101 4.470 -0.007 0.000 0.299 80 S C 0.751 175.359 174.600 0.012 0.000 1.113 80 S CA -0.750 57.453 58.200 0.005 0.000 1.013 80 S CB 1.121 64.326 63.200 0.009 0.000 1.076 80 S HN 0.017 nan 8.310 nan 0.000 0.534 81 I N 0.789 121.371 120.570 0.020 0.000 2.361 81 I HA -0.053 4.113 4.170 -0.007 0.000 0.251 81 I C 2.507 178.647 176.117 0.038 0.000 1.133 81 I CA 1.282 62.598 61.300 0.027 0.000 1.413 81 I CB -0.543 37.472 38.000 0.025 0.000 1.073 81 I HN 0.822 nan 8.210 nan 0.000 0.424 82 R N 1.116 121.639 120.500 0.038 0.000 2.091 82 R HA -0.186 4.150 4.340 -0.007 0.000 0.238 82 R C 1.821 178.172 176.300 0.084 0.000 1.136 82 R CA 2.002 58.133 56.100 0.052 0.000 0.959 82 R CB -1.031 29.296 30.300 0.043 0.000 0.856 82 R HN 0.372 nan 8.270 nan 0.000 0.437 83 D N 0.023 120.465 120.400 0.071 0.000 2.104 83 D HA -0.145 4.491 4.640 -0.007 0.000 0.194 83 D C 1.710 178.100 176.300 0.149 0.000 0.994 83 D CA 1.864 55.919 54.000 0.091 0.000 0.830 83 D CB -0.462 40.307 40.800 -0.052 0.000 0.959 83 D HN 0.370 nan 8.370 nan 0.000 0.452 84 A N 0.748 123.617 122.820 0.081 0.000 1.877 84 A HA -0.154 4.162 4.320 -0.007 0.000 0.216 84 A C 2.600 180.252 177.584 0.113 0.000 1.186 84 A CA 1.432 53.520 52.037 0.085 0.000 0.620 84 A CB -0.883 18.140 19.000 0.039 0.000 0.822 84 A HN 0.142 nan 8.150 nan 0.000 0.443 85 V N 0.231 120.200 119.914 0.091 0.000 2.282 85 V HA -0.312 3.804 4.120 -0.007 0.000 0.249 85 V C 2.446 178.588 176.094 0.079 0.000 1.057 85 V CA 2.287 64.631 62.300 0.074 0.000 1.032 85 V CB -0.675 31.181 31.823 0.055 0.000 0.645 85 V HN 0.585 nan 8.190 nan 0.000 0.447 86 I N -1.742 118.898 120.570 0.116 0.000 2.252 86 I HA -0.237 3.929 4.170 -0.007 0.000 0.245 86 I C 2.288 178.390 176.117 -0.025 0.000 1.102 86 I CA 1.799 63.132 61.300 0.055 0.000 1.385 86 I CB -0.291 37.779 38.000 0.117 0.000 1.064 86 I HN 0.283 nan 8.210 nan 0.000 0.414 87 Y N -0.530 119.781 120.300 0.017 0.000 2.347 87 Y HA -0.001 4.546 4.550 -0.005 0.000 0.294 87 Y C 2.097 178.014 175.900 0.029 0.000 1.117 87 Y CA 0.579 58.691 58.100 0.020 0.000 1.184 87 Y CB -0.147 38.325 38.460 0.021 0.000 1.047 87 Y HN -0.008 nan 8.280 nan 0.000 0.546 88 L N -1.009 120.313 121.223 0.166 0.000 2.162 88 L HA 0.221 4.557 4.340 -0.007 0.000 0.205 88 L C 1.347 178.260 176.870 0.072 0.000 1.086 88 L CA 1.230 56.145 54.840 0.125 0.000 0.778 88 L CB -1.082 41.050 42.059 0.120 0.000 0.928 88 L HN 0.267 nan 8.230 nan 0.000 0.446 89 G N -1.011 107.818 108.800 0.048 0.000 2.855 89 G HA2 -0.296 3.660 3.960 -0.007 0.000 0.352 89 G HA3 -0.296 3.660 3.960 -0.007 0.000 0.352 89 G C 0.453 175.373 174.900 0.033 0.000 1.415 89 G CA -0.031 45.084 45.100 0.025 0.000 0.871 89 G HN 0.233 nan 8.290 nan 0.000 0.543 90 L N -0.227 121.010 121.223 0.023 0.000 2.017 90 L HA 0.053 4.389 4.340 -0.007 0.000 0.208 90 L C 2.400 179.289 176.870 0.032 0.000 1.073 90 L CA 3.199 58.055 54.840 0.026 0.000 0.745 90 L CB -0.696 41.374 42.059 0.018 0.000 0.894 90 L HN 0.651 nan 8.230 nan 0.000 0.432 91 D N -0.410 120.006 120.400 0.026 0.000 2.084 91 D HA -0.161 4.475 4.640 -0.007 0.000 0.196 91 D C 2.328 178.650 176.300 0.036 0.000 0.985 91 D CA 1.746 55.761 54.000 0.026 0.000 0.826 91 D CB -0.347 40.462 40.800 0.014 0.000 0.978 91 D HN 0.362 nan 8.370 nan 0.000 0.456 92 L N 0.183 121.439 121.223 0.055 0.000 2.131 92 L HA -0.132 4.204 4.340 -0.007 0.000 0.210 92 L C 2.335 179.255 176.870 0.085 0.000 1.092 92 L CA 0.271 55.177 54.840 0.109 0.000 0.759 92 L CB -0.238 41.926 42.059 0.174 0.000 0.903 92 L HN 0.058 nan 8.230 nan 0.000 0.435 93 L N -0.004 121.256 121.223 0.061 0.000 2.027 93 L HA -0.174 4.162 4.340 -0.007 0.000 0.206 93 L C 2.712 179.616 176.870 0.058 0.000 1.074 93 L CA 1.662 56.530 54.840 0.046 0.000 0.745 93 L CB -0.426 41.661 42.059 0.046 0.000 0.898 93 L HN 0.059 nan 8.230 nan 0.000 0.433 94 R N -0.471 120.069 120.500 0.067 0.000 2.096 94 R HA -0.239 4.097 4.340 -0.007 0.000 0.240 94 R C 2.294 178.673 176.300 0.131 0.000 1.139 94 R CA 1.923 58.080 56.100 0.095 0.000 0.952 94 R CB -0.458 29.888 30.300 0.075 0.000 0.854 94 R HN 0.541 nan 8.270 nan 0.000 0.436 95 E N 0.193 120.437 120.200 0.072 0.000 2.051 95 E HA -0.199 4.147 4.350 -0.007 0.000 0.192 95 E C 1.942 178.603 176.600 0.102 0.000 0.991 95 E CA 1.237 57.657 56.400 0.034 0.000 0.799 95 E CB -0.040 29.587 29.700 -0.122 0.000 0.748 95 E HN 0.400 nan 8.360 nan 0.000 0.449 96 A N 0.915 123.744 122.820 0.015 0.000 1.898 96 A HA -0.140 4.176 4.320 -0.007 0.000 0.216 96 A C 2.160 179.799 177.584 0.092 0.000 1.181 96 A CA 1.201 53.202 52.037 -0.061 0.000 0.620 96 A CB -0.575 18.293 19.000 -0.221 0.000 0.819 96 A HN 0.316 nan 8.150 nan 0.000 0.442 97 I N -1.868 118.770 120.570 0.113 0.000 2.179 97 I HA -0.240 3.926 4.170 -0.007 0.000 0.242 97 I C 2.364 178.590 176.117 0.183 0.000 1.088 97 I CA 1.687 63.063 61.300 0.127 0.000 1.357 97 I CB -0.414 37.650 38.000 0.107 0.000 1.051 97 I HN 0.444 nan 8.210 nan 0.000 0.409 98 F N 1.813 121.834 119.950 0.119 0.000 2.091 98 F HA -0.311 4.213 4.527 -0.006 0.000 0.299 98 F C 2.576 178.516 175.800 0.234 0.000 1.103 98 F CA 2.323 60.423 58.000 0.167 0.000 1.228 98 F CB -0.552 38.572 39.000 0.207 0.000 0.984 98 F HN -0.034 nan 8.300 nan 0.000 0.477 99 T N -0.648 114.168 114.554 0.436 0.000 2.746 99 T HA -0.217 4.129 4.350 -0.007 0.000 0.267 99 T C 2.051 176.957 174.700 0.344 0.000 1.039 99 T CA 1.660 64.047 62.100 0.478 0.000 1.142 99 T CB -0.986 68.216 68.868 0.557 0.000 0.866 99 T HN 0.414 nan 8.240 nan 0.000 0.444 100 C N 1.320 120.765 119.300 0.241 0.000 2.448 100 C HA 0.346 4.801 4.460 -0.007 0.000 0.280 100 C C 3.070 178.020 174.990 -0.067 0.000 1.398 100 C CA 0.036 59.129 59.018 0.125 0.000 1.774 100 C CB -1.356 26.481 27.740 0.161 0.000 1.888 100 C HN 0.643 nan 8.230 nan 0.000 0.519 101 A N -0.032 122.751 122.820 -0.061 0.000 1.911 101 A HA 0.066 4.382 4.320 -0.007 0.000 0.212 101 A C 1.861 179.344 177.584 -0.168 0.000 1.189 101 A CA 0.718 52.678 52.037 -0.128 0.000 0.639 101 A CB -0.453 18.477 19.000 -0.116 0.000 0.839 101 A HN 0.406 nan 8.150 nan 0.000 0.449 102 I N -0.368 120.086 120.570 -0.193 0.000 2.614 102 I HA -0.107 4.059 4.170 -0.007 0.000 0.258 102 I C 2.136 178.290 176.117 0.062 0.000 1.189 102 I CA 0.713 61.946 61.300 -0.112 0.000 1.462 102 I CB 0.085 37.956 38.000 -0.215 0.000 1.092 102 I HN 0.132 nan 8.210 nan 0.000 0.442 103 V N 0.536 120.359 119.914 -0.151 0.000 2.594 103 V HA -0.283 3.833 4.120 -0.007 0.000 0.253 103 V C 1.942 177.870 176.094 -0.277 0.000 1.069 103 V CA 2.349 64.335 62.300 -0.524 0.000 1.082 103 V CB -0.629 30.559 31.823 -1.058 0.000 0.680 103 V HN 0.437 nan 8.190 nan 0.000 0.469 104 D N -0.152 120.130 120.400 -0.197 0.000 2.144 104 D HA -0.172 4.464 4.640 -0.007 0.000 0.199 104 D C 1.951 178.249 176.300 -0.003 0.000 0.984 104 D CA 1.565 55.489 54.000 -0.126 0.000 0.834 104 D CB -0.252 40.470 40.800 -0.131 0.000 0.955 104 D HN 0.496 nan 8.370 nan 0.000 0.465 105 L N -0.165 121.096 121.223 0.064 0.000 2.042 105 L HA -0.166 4.170 4.340 -0.007 0.000 0.210 105 L C 1.871 178.866 176.870 0.209 0.000 1.076 105 L CA 1.567 56.481 54.840 0.124 0.000 0.749 105 L CB -0.510 41.596 42.059 0.079 0.000 0.893 105 L HN -0.114 nan 8.230 nan 0.000 0.432 106 F N -0.645 119.395 119.950 0.150 0.000 2.512 106 F HA 0.023 4.546 4.527 -0.007 0.000 0.296 106 F C 2.311 178.271 175.800 0.267 0.000 1.110 106 F CA 0.779 58.913 58.000 0.223 0.000 1.446 106 F CB -0.265 38.846 39.000 0.186 0.000 1.092 106 F HN -0.007 nan 8.300 nan 0.000 0.554 107 K N -0.674 119.850 120.400 0.207 0.000 2.262 107 K HA 0.078 4.394 4.320 -0.007 0.000 0.200 107 K C 0.425 176.970 176.600 -0.092 0.000 1.049 107 K CA 0.660 56.969 56.287 0.037 0.000 0.979 107 K CB -0.005 32.426 32.500 -0.114 0.000 0.773 107 K HN -0.031 nan 8.250 nan 0.000 0.474 108 T N 1.908 116.395 114.554 -0.112 0.000 3.688 108 T HA 0.346 4.692 4.350 -0.007 0.000 0.307 108 T C -0.038 174.242 174.700 -0.700 0.000 1.382 108 T CA -0.213 61.725 62.100 -0.271 0.000 1.136 108 T CB 0.597 69.396 68.868 -0.114 0.000 1.207 108 T HN 0.418 nan 8.240 nan 0.000 0.854 109 G N 1.754 109.927 108.800 -1.045 0.000 2.337 109 G HA2 0.463 4.419 3.960 -0.007 0.000 0.298 109 G HA3 0.463 4.419 3.960 -0.007 0.000 0.298 109 G C -2.044 172.168 174.900 -1.147 0.000 1.335 109 G CA -1.003 43.151 45.100 -1.577 0.000 0.875 109 G HN 0.459 nan 8.290 nan 0.000 0.579 110 K N -0.383 119.609 120.400 -0.680 0.000 2.532 110 K HA 0.908 5.224 4.320 -0.007 0.000 0.265 110 K C -0.224 176.459 176.600 0.138 0.000 0.948 110 K CA -0.059 56.158 56.287 -0.117 0.000 0.842 110 K CB 1.674 34.108 32.500 -0.110 0.000 1.392 110 K HN 2.116 nan 8.250 nan 0.000 0.436 111 G N 0.581 109.529 108.800 0.245 0.000 2.619 111 G HA2 0.468 4.424 3.960 -0.007 0.000 0.305 111 G HA3 0.468 4.424 3.960 -0.007 0.000 0.305 111 G C -2.396 172.614 174.900 0.183 0.000 1.330 111 G CA -0.849 44.375 45.100 0.208 0.000 0.789 111 G HN 0.326 nan 8.290 nan 0.000 0.487 112 P HA 0.091 nan 4.420 nan 0.000 0.220 112 P C 0.461 177.847 177.300 0.144 0.000 1.148 112 P CA 0.530 63.726 63.100 0.161 0.000 0.803 112 P CB 0.271 32.062 31.700 0.151 0.000 0.782 113 L N 0.606 121.948 121.223 0.198 0.000 2.325 113 L HA 0.263 4.599 4.340 -0.007 0.000 0.279 113 L C 0.506 177.412 176.870 0.061 0.000 1.054 113 L CA -0.647 54.248 54.840 0.091 0.000 0.804 113 L CB 0.314 42.398 42.059 0.042 0.000 1.200 113 L HN -0.221 nan 8.230 nan 0.000 0.436 114 N N 2.292 121.011 118.700 0.031 0.000 2.492 114 N HA 0.122 4.858 4.740 -0.007 0.000 0.260 114 N C 1.075 176.631 175.510 0.076 0.000 1.215 114 N CA -0.054 53.034 53.050 0.065 0.000 0.923 114 N CB 0.739 39.260 38.487 0.057 0.000 1.092 114 N HN 0.420 nan 8.380 nan 0.000 0.448 115 R N 0.709 121.303 120.500 0.156 0.000 2.113 115 R HA -0.193 4.143 4.340 -0.007 0.000 0.244 115 R C 1.957 178.388 176.300 0.218 0.000 1.142 115 R CA 2.070 58.306 56.100 0.227 0.000 0.953 115 R CB -0.347 30.107 30.300 0.257 0.000 0.860 115 R HN 0.709 nan 8.270 nan 0.000 0.438 116 S N -0.275 115.532 115.700 0.179 0.000 2.423 116 S HA -0.106 4.360 4.470 -0.007 0.000 0.231 116 S C 1.901 176.618 174.600 0.196 0.000 1.014 116 S CA 1.568 59.901 58.200 0.221 0.000 0.965 116 S CB -0.363 62.938 63.200 0.169 0.000 0.785 116 S HN 0.219 nan 8.310 nan 0.000 0.495 117 T N 2.736 117.344 114.554 0.089 0.000 2.708 117 T HA 0.074 4.420 4.350 -0.007 0.000 0.266 117 T C 1.692 176.391 174.700 -0.002 0.000 1.037 117 T CA 1.436 63.539 62.100 0.004 0.000 1.146 117 T CB -0.501 68.281 68.868 -0.144 0.000 0.865 117 T HN 0.281 nan 8.240 nan 0.000 0.435 118 L N -0.207 120.989 121.223 -0.045 0.000 2.056 118 L HA -0.023 4.313 4.340 -0.007 0.000 0.207 118 L C 2.506 179.601 176.870 0.375 0.000 1.078 118 L CA 1.238 56.137 54.840 0.098 0.000 0.749 118 L CB -0.297 41.803 42.059 0.068 0.000 0.901 118 L HN 0.522 nan 8.230 nan 0.000 0.433 119 W N 0.657 122.045 121.300 0.148 0.000 2.354 119 W HA -0.266 4.390 4.660 -0.007 0.000 0.315 119 W C 2.335 178.819 176.519 -0.058 0.000 1.206 119 W CA 1.607 58.871 57.345 -0.135 0.000 1.290 119 W CB -0.140 29.267 29.460 -0.087 0.000 1.152 119 W HN 0.206 nan 8.180 nan 0.000 0.489 120 A N 0.129 122.948 122.820 -0.002 0.000 1.883 120 A HA -0.341 3.975 4.320 -0.007 0.000 0.217 120 A C 1.782 179.325 177.584 -0.068 0.000 1.186 120 A CA 2.328 54.310 52.037 -0.091 0.000 0.624 120 A CB -1.631 17.424 19.000 0.092 0.000 0.822 120 A HN 0.633 nan 8.150 nan 0.000 0.444 121 H N 0.088 119.168 119.070 0.017 0.000 2.353 121 H HA -0.051 4.502 4.556 -0.006 0.000 0.300 121 H C 2.201 177.559 175.328 0.050 0.000 1.090 121 H CA 2.060 58.167 56.048 0.098 0.000 1.327 121 H CB -0.214 29.735 29.762 0.311 0.000 1.383 121 H HN 0.379 nan 8.280 nan 0.000 0.508 122 S N 0.036 115.659 115.700 -0.129 0.000 2.355 122 S HA -0.096 4.369 4.470 -0.007 0.000 0.222 122 S C 2.098 176.453 174.600 -0.409 0.000 1.031 122 S CA 1.013 59.098 58.200 -0.191 0.000 0.993 122 S CB -0.443 62.724 63.200 -0.055 0.000 0.859 122 S HN 0.353 nan 8.310 nan 0.000 0.453 123 L N 2.166 122.983 121.223 -0.676 0.000 2.083 123 L HA -0.000 4.336 4.340 -0.007 0.000 0.209 123 L C 2.223 178.883 176.870 -0.351 0.000 1.083 123 L CA 1.939 56.391 54.840 -0.646 0.000 0.752 123 L CB -1.355 40.176 42.059 -0.880 0.000 0.899 123 L HN 0.315 nan 8.230 nan 0.000 0.433 124 G N -1.281 107.353 108.800 -0.277 0.000 2.433 124 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.216 124 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.216 124 G C 1.562 176.351 174.900 -0.185 0.000 1.186 124 G CA 1.052 46.057 45.100 -0.158 0.000 0.779 124 G HN 0.311 nan 8.290 nan 0.000 0.543 125 V N 1.796 121.534 119.914 -0.293 0.000 2.287 125 V HA -0.198 3.918 4.120 -0.007 0.000 0.248 125 V C 3.369 179.283 176.094 -0.299 0.000 1.053 125 V CA 2.176 64.271 62.300 -0.343 0.000 1.027 125 V CB -1.071 30.399 31.823 -0.589 0.000 0.646 125 V HN 0.502 nan 8.190 nan 0.000 0.447 126 A N -0.028 122.582 122.820 -0.350 0.000 1.873 126 A HA -0.293 4.023 4.320 -0.007 0.000 0.218 126 A C 2.380 179.827 177.584 -0.228 0.000 1.193 126 A CA 2.356 54.103 52.037 -0.483 0.000 0.629 126 A CB -0.577 17.816 19.000 -1.011 0.000 0.826 126 A HN 0.528 nan 8.150 nan 0.000 0.447 127 R N -0.911 119.527 120.500 -0.104 0.000 2.075 127 R HA 0.015 4.351 4.340 -0.007 0.000 0.232 127 R C 2.089 178.387 176.300 -0.002 0.000 1.126 127 R CA 1.518 57.658 56.100 0.067 0.000 0.963 127 R CB -0.430 29.902 30.300 0.054 0.000 0.858 127 R HN 0.589 nan 8.270 nan 0.000 0.435 128 I N 0.461 120.994 120.570 -0.062 0.000 2.252 128 I HA -0.222 3.944 4.170 -0.007 0.000 0.245 128 I C 2.558 178.625 176.117 -0.082 0.000 1.102 128 I CA 1.080 62.330 61.300 -0.083 0.000 1.385 128 I CB -0.333 37.604 38.000 -0.105 0.000 1.064 128 I HN 0.185 nan 8.210 nan 0.000 0.414 129 A N 0.542 123.302 122.820 -0.100 0.000 1.940 129 A HA -0.271 4.045 4.320 -0.007 0.000 0.219 129 A C 2.380 179.920 177.584 -0.073 0.000 1.176 129 A CA 1.864 53.835 52.037 -0.109 0.000 0.631 129 A CB -0.512 18.402 19.000 -0.144 0.000 0.814 129 A HN 0.340 nan 8.150 nan 0.000 0.446 130 K N -0.512 119.885 120.400 -0.004 0.000 2.057 130 K HA -0.062 4.254 4.320 -0.007 0.000 0.206 130 K C 2.002 178.599 176.600 -0.005 0.000 1.050 130 K CA 1.323 57.636 56.287 0.043 0.000 0.935 130 K CB -0.299 32.291 32.500 0.150 0.000 0.715 130 K HN 0.482 nan 8.250 nan 0.000 0.439 131 L N 1.228 122.436 121.223 -0.026 0.000 2.042 131 L HA -0.209 4.127 4.340 -0.007 0.000 0.210 131 L C 2.107 178.940 176.870 -0.062 0.000 1.076 131 L CA 1.378 56.189 54.840 -0.047 0.000 0.749 131 L CB -0.191 41.832 42.059 -0.060 0.000 0.893 131 L HN 0.232 nan 8.230 nan 0.000 0.432 132 I N -0.098 120.421 120.570 -0.085 0.000 2.226 132 I HA -0.304 3.862 4.170 -0.007 0.000 0.245 132 I C 2.787 178.834 176.117 -0.117 0.000 1.100 132 I CA 1.139 62.367 61.300 -0.119 0.000 1.374 132 I CB -0.643 37.250 38.000 -0.177 0.000 1.057 132 I HN 0.360 nan 8.210 nan 0.000 0.413 133 A N 0.683 123.450 122.820 -0.088 0.000 1.873 133 A HA -0.276 4.040 4.320 -0.007 0.000 0.218 133 A C 2.227 179.841 177.584 0.050 0.000 1.193 133 A CA 2.104 54.133 52.037 -0.014 0.000 0.629 133 A CB -0.722 18.295 19.000 0.030 0.000 0.826 133 A HN 0.478 nan 8.150 nan 0.000 0.447 134 E N -0.840 119.370 120.200 0.017 0.000 2.051 134 E HA -0.180 4.166 4.350 -0.007 0.000 0.192 134 E C 2.210 178.806 176.600 -0.007 0.000 0.991 134 E CA 1.058 57.464 56.400 0.010 0.000 0.799 134 E CB -0.167 29.528 29.700 -0.009 0.000 0.748 134 E HN 0.323 nan 8.360 nan 0.000 0.449 135 R N 0.235 120.711 120.500 -0.039 0.000 2.235 135 R HA -0.038 4.298 4.340 -0.007 0.000 0.213 135 R C 2.086 178.353 176.300 -0.056 0.000 1.059 135 R CA 1.399 57.469 56.100 -0.050 0.000 0.997 135 R CB -0.573 29.679 30.300 -0.080 0.000 0.884 135 R HN 0.330 nan 8.270 nan 0.000 0.462 136 T N -3.956 110.544 114.554 -0.090 0.000 3.069 136 T HA 0.255 4.601 4.350 -0.007 0.000 0.252 136 T C 1.141 175.887 174.700 0.076 0.000 1.053 136 T CA 0.423 62.467 62.100 -0.093 0.000 0.964 136 T CB 0.638 69.298 68.868 -0.347 0.000 1.005 136 T HN 0.308 nan 8.240 nan 0.000 0.532 137 G N 1.423 110.264 108.800 0.068 0.000 2.147 137 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.244 137 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.244 137 G C -0.194 174.754 174.900 0.080 0.000 1.005 137 G CA -0.136 45.005 45.100 0.068 0.000 0.713 137 G HN 0.661 nan 8.290 nan 0.000 0.515 138 F N 0.980 120.914 119.950 -0.026 0.000 2.543 138 F HA 0.461 4.987 4.527 -0.002 0.000 0.375 138 F C 1.653 177.434 175.800 -0.031 0.000 1.075 138 F CA -0.395 57.588 58.000 -0.028 0.000 1.225 138 F CB 0.411 39.386 39.000 -0.041 0.000 1.099 138 F HN -0.001 nan 8.300 nan 0.000 0.561 139 L N 4.096 124.941 121.223 -0.630 0.000 2.141 139 L HA -0.135 4.201 4.340 -0.007 0.000 0.209 139 L C 0.215 176.927 176.870 -0.263 0.000 1.094 139 L CA 1.159 55.771 54.840 -0.379 0.000 0.763 139 L CB -0.429 41.410 42.059 -0.367 0.000 0.908 139 L HN 0.607 nan 8.230 nan 0.000 0.437 140 N N -0.579 117.936 118.700 -0.309 0.000 2.841 140 N HA 0.137 4.873 4.740 -0.007 0.000 0.257 140 N C -1.975 173.651 175.510 0.193 0.000 1.396 140 N CA -0.933 52.089 53.050 -0.047 0.000 0.823 140 N CB 1.162 39.598 38.487 -0.084 0.000 1.162 140 N HN -0.076 nan 8.380 nan 0.000 0.503 141 P HA -0.091 nan 4.420 nan 0.000 0.223 141 P C 1.244 178.637 177.300 0.154 0.000 1.151 141 P CA 0.630 63.858 63.100 0.214 0.000 0.787 141 P CB 0.454 32.229 31.700 0.125 0.000 0.788 142 V N 0.663 120.642 119.914 0.108 0.000 2.469 142 V HA -0.242 3.874 4.120 -0.007 0.000 0.251 142 V C 2.070 178.252 176.094 0.146 0.000 1.064 142 V CA 2.058 64.416 62.300 0.097 0.000 1.066 142 V CB -1.615 30.227 31.823 0.031 0.000 0.667 142 V HN 0.107 nan 8.190 nan 0.000 0.461 143 N N 0.188 118.980 118.700 0.154 0.000 2.223 143 N HA -0.124 4.612 4.740 -0.007 0.000 0.185 143 N C 1.611 177.272 175.510 0.253 0.000 1.016 143 N CA 1.272 54.448 53.050 0.211 0.000 0.863 143 N CB -0.478 38.037 38.487 0.046 0.000 0.983 143 N HN 0.393 nan 8.380 nan 0.000 0.429 144 V N -0.049 119.953 119.914 0.146 0.000 2.379 144 V HA -0.192 3.924 4.120 -0.007 0.000 0.245 144 V C 1.859 178.001 176.094 0.080 0.000 1.044 144 V CA 1.141 63.471 62.300 0.049 0.000 1.036 144 V CB -0.781 30.987 31.823 -0.093 0.000 0.664 144 V HN 0.270 nan 8.190 nan 0.000 0.453 145 Y N 0.998 121.300 120.300 0.004 0.000 2.081 145 Y HA -0.277 4.269 4.550 -0.007 0.000 0.280 145 Y C 2.441 178.344 175.900 0.005 0.000 1.163 145 Y CA 2.231 60.332 58.100 0.002 0.000 1.135 145 Y CB -0.325 38.145 38.460 0.017 0.000 0.970 145 Y HN 0.028 nan 8.280 nan 0.000 0.498 146 V N 0.330 120.304 119.914 0.100 0.000 2.343 146 V HA -0.326 3.790 4.120 -0.007 0.000 0.247 146 V C 2.667 178.766 176.094 0.008 0.000 1.051 146 V CA 1.763 63.988 62.300 -0.125 0.000 1.036 146 V CB -1.528 30.050 31.823 -0.408 0.000 0.654 146 V HN 0.596 nan 8.190 nan 0.000 0.451 147 A N 0.448 123.311 122.820 0.070 0.000 1.908 147 A HA -0.150 4.166 4.320 -0.007 0.000 0.218 147 A C 2.403 180.016 177.584 0.048 0.000 1.181 147 A CA 2.138 54.219 52.037 0.074 0.000 0.627 147 A CB -1.232 17.860 19.000 0.154 0.000 0.818 147 A HN 0.540 nan 8.150 nan 0.000 0.445 148 G N -0.476 108.302 108.800 -0.037 0.000 2.421 148 G HA2 -0.123 3.833 3.960 -0.007 0.000 0.216 148 G HA3 -0.123 3.833 3.960 -0.007 0.000 0.216 148 G C 1.426 176.321 174.900 -0.007 0.000 1.171 148 G CA 1.107 46.134 45.100 -0.121 0.000 0.775 148 G HN 0.451 nan 8.290 nan 0.000 0.543 149 L N 0.271 121.441 121.223 -0.089 0.000 2.191 149 L HA 0.186 4.522 4.340 -0.007 0.000 0.212 149 L C 2.309 179.341 176.870 0.270 0.000 1.103 149 L CA 1.178 56.025 54.840 0.013 0.000 0.769 149 L CB -0.190 41.885 42.059 0.028 0.000 0.908 149 L HN 0.198 nan 8.230 nan 0.000 0.438 150 L N -1.030 120.358 121.223 0.275 0.000 2.607 150 L HA -0.000 4.336 4.340 -0.007 0.000 0.228 150 L C 2.338 179.308 176.870 0.165 0.000 1.123 150 L CA 0.171 55.185 54.840 0.290 0.000 0.890 150 L CB -0.683 41.550 42.059 0.290 0.000 1.103 150 L HN 0.429 nan 8.230 nan 0.000 0.468 151 H N -0.509 118.572 119.070 0.018 0.000 2.352 151 H HA -0.177 4.375 4.556 -0.007 0.000 0.299 151 H C 0.381 175.661 175.328 -0.081 0.000 1.097 151 H CA 1.501 57.464 56.048 -0.142 0.000 1.311 151 H CB -0.121 29.409 29.762 -0.387 0.000 1.377 151 H HN 0.239 nan 8.280 nan 0.000 0.504 152 D N 0.941 120.951 120.400 -0.650 0.000 2.427 152 D HA 0.062 4.698 4.640 -0.007 0.000 0.224 152 D C 1.801 178.107 176.300 0.009 0.000 1.157 152 D CA -0.055 53.813 54.000 -0.220 0.000 0.828 152 D CB 0.396 41.029 40.800 -0.278 0.000 0.974 152 D HN 0.225 nan 8.370 nan 0.000 0.498 153 V N 0.413 120.344 119.914 0.029 0.000 2.568 153 V HA -0.162 3.954 4.120 -0.007 0.000 0.253 153 V C 2.105 178.205 176.094 0.010 0.000 1.072 153 V CA 2.316 64.619 62.300 0.005 0.000 1.084 153 V CB -0.287 31.578 31.823 0.070 0.000 0.676 153 V HN 0.337 nan 8.190 nan 0.000 0.469 154 G N -0.922 107.926 108.800 0.080 0.000 2.432 154 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.219 154 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.219 154 G C 1.438 176.437 174.900 0.165 0.000 1.135 154 G CA 0.717 45.900 45.100 0.138 0.000 0.767 154 G HN 0.549 nan 8.290 nan 0.000 0.550 155 E N 0.386 120.644 120.200 0.097 0.000 2.152 155 E HA -0.044 4.302 4.350 -0.007 0.000 0.192 155 E C 2.828 179.271 176.600 -0.261 0.000 0.983 155 E CA 0.462 56.812 56.400 -0.084 0.000 0.818 155 E CB -0.312 29.394 29.700 0.009 0.000 0.758 155 E HN 0.331 nan 8.360 nan 0.000 0.467 156 V N 1.330 121.115 119.914 -0.216 0.000 2.295 156 V HA -0.242 3.874 4.120 -0.007 0.000 0.246 156 V C 2.149 178.113 176.094 -0.216 0.000 1.049 156 V CA 1.788 63.845 62.300 -0.405 0.000 1.024 156 V CB -0.618 30.922 31.823 -0.472 0.000 0.648 156 V HN 0.157 nan 8.190 nan 0.000 0.447 157 F N 0.647 120.535 119.950 -0.104 0.000 2.075 157 F HA -0.191 4.332 4.527 -0.007 0.000 0.297 157 F C 2.134 177.997 175.800 0.105 0.000 1.113 157 F CA 1.877 59.928 58.000 0.085 0.000 1.218 157 F CB -0.248 38.728 39.000 -0.041 0.000 0.984 157 F HN 0.052 nan 8.300 nan 0.000 0.472 158 I N 0.316 120.861 120.570 -0.041 0.000 2.226 158 I HA -0.314 3.852 4.170 -0.007 0.000 0.245 158 I C 2.199 178.046 176.117 -0.450 0.000 1.100 158 I CA 1.623 62.812 61.300 -0.185 0.000 1.374 158 I CB -0.730 37.184 38.000 -0.143 0.000 1.057 158 I HN 0.248 nan 8.210 nan 0.000 0.413 159 N N 1.015 119.295 118.700 -0.701 0.000 2.120 159 N HA -0.197 4.539 4.740 -0.007 0.000 0.188 159 N C 1.638 177.094 175.510 -0.089 0.000 1.024 159 N CA 1.884 54.657 53.050 -0.461 0.000 0.852 159 N CB -0.090 38.115 38.487 -0.470 0.000 1.003 159 N HN 0.120 nan 8.380 nan 0.000 0.424 160 F N -1.432 118.361 119.950 -0.262 0.000 2.530 160 F HA 0.261 4.784 4.527 -0.007 0.000 0.292 160 F C 1.194 176.549 175.800 -0.743 0.000 1.109 160 F CA 0.259 57.982 58.000 -0.461 0.000 1.450 160 F CB -0.408 38.265 39.000 -0.546 0.000 1.114 160 F HN 0.009 nan 8.300 nan 0.000 0.560 161 F N -1.197 118.591 119.950 -0.269 0.000 2.727 161 F HA 0.258 4.781 4.527 -0.007 0.000 0.302 161 F C 1.124 176.668 175.800 -0.427 0.000 1.107 161 F CA 0.127 57.861 58.000 -0.443 0.000 1.277 161 F CB 0.309 38.800 39.000 -0.847 0.000 1.079 161 F HN -0.405 nan 8.300 nan 0.000 0.594 162 R N 0.305 120.660 120.500 -0.240 0.000 2.734 162 R HA 0.325 4.661 4.340 -0.007 0.000 0.395 162 R C 1.424 177.729 176.300 0.009 0.000 1.096 162 R CA 0.054 56.051 56.100 -0.172 0.000 1.071 162 R CB -0.153 29.976 30.300 -0.285 0.000 1.348 162 R HN 0.254 nan 8.270 nan 0.000 0.600 163 G N 1.179 109.990 108.800 0.017 0.000 2.418 163 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.217 163 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.217 163 G C 1.448 176.455 174.900 0.178 0.000 1.158 163 G CA 0.603 45.788 45.100 0.142 0.000 0.771 163 G HN 0.293 nan 8.290 nan 0.000 0.545 164 K N 0.232 120.688 120.400 0.094 0.000 2.089 164 K HA -0.204 4.112 4.320 -0.007 0.000 0.210 164 K C 2.453 179.143 176.600 0.149 0.000 1.048 164 K CA 1.927 58.268 56.287 0.090 0.000 0.926 164 K CB -0.068 32.457 32.500 0.041 0.000 0.714 164 K HN 0.290 nan 8.250 nan 0.000 0.448 165 E N -0.221 120.096 120.200 0.194 0.000 2.046 165 E HA -0.117 4.229 4.350 -0.007 0.000 0.190 165 E C 1.628 178.538 176.600 0.517 0.000 0.982 165 E CA 0.965 57.566 56.400 0.335 0.000 0.800 165 E CB -0.332 29.549 29.700 0.302 0.000 0.756 165 E HN 0.247 nan 8.360 nan 0.000 0.449 166 F N 1.640 121.788 119.950 0.330 0.000 2.202 166 F HA -0.225 4.298 4.527 -0.007 0.000 0.301 166 F C 2.079 177.996 175.800 0.195 0.000 1.082 166 F CA 1.103 59.301 58.000 0.330 0.000 1.313 166 F CB -0.423 38.733 39.000 0.259 0.000 1.024 166 F HN -0.104 nan 8.300 nan 0.000 0.495 167 S N -0.216 115.619 115.700 0.225 0.000 2.389 167 S HA -0.394 4.072 4.470 -0.007 0.000 0.231 167 S C 2.296 176.883 174.600 -0.020 0.000 1.052 167 S CA 1.951 60.188 58.200 0.062 0.000 1.053 167 S CB -0.981 62.267 63.200 0.080 0.000 0.886 167 S HN 0.694 nan 8.310 nan 0.000 0.456 168 Q N 0.433 120.251 119.800 0.030 0.000 2.172 168 Q HA 0.059 4.395 4.340 -0.007 0.000 0.200 168 Q C 2.387 178.295 176.000 -0.154 0.000 0.964 168 Q CA 1.491 57.274 55.803 -0.033 0.000 0.855 168 Q CB -1.208 27.547 28.738 0.029 0.000 0.918 168 Q HN 0.509 nan 8.270 nan 0.000 0.444 169 V N 0.454 120.256 119.914 -0.187 0.000 2.295 169 V HA -0.255 3.861 4.120 -0.007 0.000 0.246 169 V C 2.493 178.236 176.094 -0.585 0.000 1.049 169 V CA 1.876 63.943 62.300 -0.388 0.000 1.024 169 V CB -0.556 31.086 31.823 -0.301 0.000 0.648 169 V HN 0.536 nan 8.190 nan 0.000 0.447 170 V N 0.869 120.440 119.914 -0.573 0.000 2.332 170 V HA -0.264 3.852 4.120 -0.007 0.000 0.248 170 V C 2.791 178.696 176.094 -0.315 0.000 1.055 170 V CA 2.657 64.656 62.300 -0.500 0.000 1.038 170 V CB -0.960 30.704 31.823 -0.266 0.000 0.651 170 V HN 0.861 nan 8.190 nan 0.000 0.450 171 T N -1.873 112.549 114.554 -0.220 0.000 2.937 171 T HA -0.090 4.256 4.350 -0.007 0.000 0.260 171 T C 1.885 176.490 174.700 -0.158 0.000 1.051 171 T CA 1.199 63.213 62.100 -0.143 0.000 1.141 171 T CB -0.311 68.504 68.868 -0.088 0.000 0.879 171 T HN 0.254 nan 8.240 nan 0.000 0.459 172 L N 1.551 122.655 121.223 -0.199 0.000 2.083 172 L HA 0.071 4.407 4.340 -0.007 0.000 0.209 172 L C 2.513 179.252 176.870 -0.219 0.000 1.083 172 L CA 1.327 56.050 54.840 -0.196 0.000 0.752 172 L CB -0.837 41.091 42.059 -0.218 0.000 0.899 172 L HN 0.188 nan 8.230 nan 0.000 0.433 173 V N -0.187 119.532 119.914 -0.324 0.000 2.270 173 V HA -0.268 3.848 4.120 -0.007 0.000 0.245 173 V C 2.167 178.164 176.094 -0.161 0.000 1.043 173 V CA 2.025 64.139 62.300 -0.310 0.000 1.014 173 V CB -0.767 30.701 31.823 -0.592 0.000 0.645 173 V HN 0.398 nan 8.190 nan 0.000 0.447 174 D N 0.061 120.376 120.400 -0.141 0.000 2.263 174 D HA -0.067 4.569 4.640 -0.007 0.000 0.208 174 D C 2.151 178.418 176.300 -0.054 0.000 0.971 174 D CA 1.423 55.384 54.000 -0.064 0.000 0.867 174 D CB 0.011 40.783 40.800 -0.048 0.000 0.929 174 D HN 0.668 nan 8.370 nan 0.000 0.492 175 E N 0.350 120.506 120.200 -0.074 0.000 2.244 175 E HA 0.057 4.403 4.350 -0.007 0.000 0.196 175 E C 1.590 178.157 176.600 -0.055 0.000 0.939 175 E CA 0.587 56.952 56.400 -0.057 0.000 0.884 175 E CB -0.400 29.264 29.700 -0.060 0.000 0.850 175 E HN 0.356 nan 8.360 nan 0.000 0.481 176 E N -0.301 119.857 120.200 -0.071 0.000 2.526 176 E HA 0.022 4.368 4.350 -0.007 0.000 0.208 176 E C -0.303 176.262 176.600 -0.057 0.000 0.997 176 E CA 0.065 56.427 56.400 -0.063 0.000 0.961 176 E CB 0.148 29.802 29.700 -0.076 0.000 1.030 176 E HN 0.088 nan 8.360 nan 0.000 0.483 177 K N 0.729 121.096 120.400 -0.055 0.000 3.077 177 K HA -0.204 4.112 4.320 -0.007 0.000 0.264 177 K C 0.279 176.856 176.600 -0.039 0.000 1.008 177 K CA 1.232 57.498 56.287 -0.035 0.000 0.740 177 K CB -2.844 29.645 32.500 -0.018 0.000 1.273 177 K HN 0.569 nan 8.250 nan 0.000 0.477 178 I N -2.950 117.580 120.570 -0.068 0.000 3.062 178 I HA 0.458 4.624 4.170 -0.007 0.000 0.316 178 I C 1.037 177.117 176.117 -0.061 0.000 1.041 178 I CA -0.850 60.408 61.300 -0.071 0.000 1.069 178 I CB 1.454 39.398 38.000 -0.094 0.000 1.300 178 I HN 0.129 nan 8.210 nan 0.000 0.518 179 T N -0.851 113.672 114.554 -0.051 0.000 2.868 179 T HA 0.270 4.616 4.350 -0.007 0.000 0.292 179 T C 0.641 175.349 174.700 0.013 0.000 1.028 179 T CA -0.120 61.982 62.100 0.003 0.000 1.059 179 T CB 0.746 69.588 68.868 -0.043 0.000 0.991 179 T HN 0.513 nan 8.240 nan 0.000 0.531 180 F N 1.631 121.520 119.950 -0.102 0.000 2.134 180 F HA 0.105 4.628 4.527 -0.006 0.000 0.299 180 F C 2.759 178.544 175.800 -0.026 0.000 1.097 180 F CA 2.016 59.984 58.000 -0.053 0.000 1.264 180 F CB -1.067 37.924 39.000 -0.016 0.000 1.001 180 F HN 0.834 nan 8.300 nan 0.000 0.479 181 G N -1.019 107.849 108.800 0.114 0.000 2.440 181 G HA2 -0.253 3.703 3.960 -0.007 0.000 0.218 181 G HA3 -0.253 3.703 3.960 -0.007 0.000 0.218 181 G C 1.525 176.398 174.900 -0.045 0.000 1.154 181 G CA 0.744 45.858 45.100 0.023 0.000 0.767 181 G HN 0.350 nan 8.290 nan 0.000 0.552 182 Q N 0.161 119.913 119.800 -0.079 0.000 2.016 182 Q HA 0.028 4.364 4.340 -0.007 0.000 0.200 182 Q C 3.077 178.999 176.000 -0.129 0.000 0.978 182 Q CA 1.229 56.972 55.803 -0.100 0.000 0.833 182 Q CB -0.308 28.370 28.738 -0.100 0.000 0.895 182 Q HN 0.456 nan 8.270 nan 0.000 0.427 183 A N 1.427 124.149 122.820 -0.163 0.000 1.883 183 A HA -0.280 4.036 4.320 -0.007 0.000 0.217 183 A C 1.863 179.272 177.584 -0.290 0.000 1.186 183 A CA 1.838 53.730 52.037 -0.243 0.000 0.624 183 A CB -0.558 18.238 19.000 -0.339 0.000 0.822 183 A HN 0.368 nan 8.150 nan 0.000 0.444 184 E N -0.953 119.134 120.200 -0.189 0.000 2.058 184 E HA -0.241 4.105 4.350 -0.007 0.000 0.194 184 E C 2.089 178.570 176.600 -0.197 0.000 0.997 184 E CA 1.335 57.619 56.400 -0.194 0.000 0.801 184 E CB -0.136 29.661 29.700 0.161 0.000 0.746 184 E HN 0.681 nan 8.360 nan 0.000 0.450 185 E N 1.242 121.376 120.200 -0.110 0.000 2.085 185 E HA -0.218 4.128 4.350 -0.007 0.000 0.194 185 E C 1.962 178.497 176.600 -0.108 0.000 0.994 185 E CA 1.439 57.788 56.400 -0.085 0.000 0.801 185 E CB -0.039 29.614 29.700 -0.078 0.000 0.743 185 E HN 0.086 nan 8.360 nan 0.000 0.453 186 R N -0.429 119.980 120.500 -0.153 0.000 2.062 186 R HA 0.001 4.337 4.340 -0.007 0.000 0.229 186 R C 2.409 178.607 176.300 -0.170 0.000 1.128 186 R CA 1.387 57.403 56.100 -0.141 0.000 0.960 186 R CB -0.236 29.977 30.300 -0.146 0.000 0.855 186 R HN 0.271 nan 8.270 nan 0.000 0.432 187 L N -0.457 120.565 121.223 -0.335 0.000 2.240 187 L HA -0.020 4.316 4.340 -0.007 0.000 0.211 187 L C 1.089 177.829 176.870 -0.216 0.000 1.106 187 L CA 0.742 55.334 54.840 -0.412 0.000 0.793 187 L CB 0.035 41.633 42.059 -0.769 0.000 0.927 187 L HN 0.212 nan 8.230 nan 0.000 0.446 188 F N -1.290 118.656 119.950 -0.006 0.000 2.767 188 F HA 0.382 4.905 4.527 -0.007 0.000 0.323 188 F C 1.751 177.524 175.800 -0.045 0.000 1.091 188 F CA -0.169 57.816 58.000 -0.025 0.000 1.192 188 F CB -0.562 38.319 39.000 -0.198 0.000 1.056 188 F HN 0.031 nan 8.300 nan 0.000 0.571 189 G N 1.027 109.878 108.800 0.084 0.000 2.180 189 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.263 189 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.263 189 G C 0.406 175.313 174.900 0.010 0.000 0.989 189 G CA 1.040 46.160 45.100 0.034 0.000 0.692 189 G HN 0.579 nan 8.290 nan 0.000 0.526 190 T N -1.566 112.995 114.554 0.012 0.000 2.769 190 T HA 0.724 5.070 4.350 -0.007 0.000 0.306 190 T C -0.154 174.534 174.700 -0.020 0.000 1.400 190 T CA 0.978 63.056 62.100 -0.037 0.000 1.007 190 T CB 1.518 70.343 68.868 -0.072 0.000 1.392 190 T HN 1.455 nan 8.240 nan 0.000 0.500 191 S N 0.091 115.761 115.700 -0.049 0.000 2.745 191 S HA 0.432 4.898 4.470 -0.007 0.000 0.306 191 S C 1.263 175.868 174.600 0.009 0.000 1.137 191 S CA -0.153 58.054 58.200 0.012 0.000 0.900 191 S CB 0.880 64.046 63.200 -0.056 0.000 1.176 191 S HN 0.997 nan 8.310 nan 0.000 0.520 192 H N -0.538 118.584 119.070 0.088 0.000 2.489 192 H HA -0.040 4.512 4.556 -0.007 0.000 0.293 192 H C 1.835 177.229 175.328 0.109 0.000 1.066 192 H CA 1.566 57.682 56.048 0.113 0.000 1.305 192 H CB -1.421 28.456 29.762 0.192 0.000 1.386 192 H HN 0.550 nan 8.280 nan 0.000 0.551 193 C N 1.429 120.454 119.300 -0.459 0.000 2.413 193 C HA -0.111 4.345 4.460 -0.007 0.000 0.277 193 C C 2.727 177.642 174.990 -0.125 0.000 1.228 193 C CA 1.442 60.302 59.018 -0.264 0.000 1.731 193 C CB -0.643 26.890 27.740 -0.344 0.000 2.042 193 C HN 0.580 nan 8.230 nan 0.000 0.468 194 E N 0.506 120.621 120.200 -0.142 0.000 2.072 194 E HA -0.105 4.241 4.350 -0.007 0.000 0.190 194 E C 2.159 178.739 176.600 -0.034 0.000 0.982 194 E CA 0.798 57.136 56.400 -0.103 0.000 0.803 194 E CB -0.317 29.305 29.700 -0.130 0.000 0.755 194 E HN 0.416 nan 8.360 nan 0.000 0.453 195 V N 0.706 120.583 119.914 -0.061 0.000 2.343 195 V HA -0.216 3.900 4.120 -0.007 0.000 0.247 195 V C 2.257 178.259 176.094 -0.153 0.000 1.051 195 V CA 2.069 64.305 62.300 -0.105 0.000 1.036 195 V CB -1.081 30.714 31.823 -0.046 0.000 0.654 195 V HN 0.453 nan 8.190 nan 0.000 0.451 196 G N -1.125 107.639 108.800 -0.059 0.000 2.422 196 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.218 196 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.218 196 G C 1.556 176.387 174.900 -0.114 0.000 1.146 196 G CA 0.899 45.947 45.100 -0.086 0.000 0.769 196 G HN 0.490 nan 8.290 nan 0.000 0.547 197 F N 2.349 122.189 119.950 -0.184 0.000 2.102 197 F HA 0.040 4.562 4.527 -0.007 0.000 0.298 197 F C 2.814 178.483 175.800 -0.219 0.000 1.105 197 F CA 1.589 59.479 58.000 -0.184 0.000 1.239 197 F CB -0.249 38.642 39.000 -0.183 0.000 0.991 197 F HN 0.219 nan 8.300 nan 0.000 0.474 198 A N 0.217 123.007 122.820 -0.050 0.000 1.940 198 A HA -0.188 4.128 4.320 -0.007 0.000 0.219 198 A C 2.087 179.433 177.584 -0.398 0.000 1.176 198 A CA 1.841 53.768 52.037 -0.183 0.000 0.631 198 A CB -1.222 17.696 19.000 -0.137 0.000 0.814 198 A HN 0.511 nan 8.150 nan 0.000 0.446 199 L N -0.423 120.486 121.223 -0.522 0.000 2.027 199 L HA 0.013 4.349 4.340 -0.007 0.000 0.206 199 L C 2.722 178.997 176.870 -0.992 0.000 1.074 199 L CA 2.155 56.494 54.840 -0.836 0.000 0.745 199 L CB -0.841 40.645 42.059 -0.955 0.000 0.898 199 L HN 0.327 nan 8.230 nan 0.000 0.433 200 A N -0.803 121.599 122.820 -0.697 0.000 1.933 200 A HA -0.170 4.146 4.320 -0.007 0.000 0.218 200 A C 2.235 179.621 177.584 -0.329 0.000 1.175 200 A CA 1.498 53.282 52.037 -0.423 0.000 0.628 200 A CB -0.461 18.379 19.000 -0.266 0.000 0.814 200 A HN 0.377 nan 8.150 nan 0.000 0.444 201 K N -0.253 119.865 120.400 -0.469 0.000 2.057 201 K HA -0.155 4.161 4.320 -0.007 0.000 0.207 201 K C 2.174 178.640 176.600 -0.223 0.000 1.049 201 K CA 1.542 57.601 56.287 -0.381 0.000 0.931 201 K CB -0.467 31.741 32.500 -0.485 0.000 0.714 201 K HN 0.646 nan 8.250 nan 0.000 0.440 202 R N 0.014 120.355 120.500 -0.265 0.000 2.105 202 R HA -0.159 4.177 4.340 -0.007 0.000 0.239 202 R C 1.492 177.809 176.300 0.028 0.000 1.135 202 R CA 1.498 57.505 56.100 -0.156 0.000 0.967 202 R CB -0.166 29.993 30.300 -0.234 0.000 0.861 202 R HN 0.203 nan 8.270 nan 0.000 0.442 203 W N 0.754 121.988 121.300 -0.111 0.000 3.077 203 W HA 0.220 4.875 4.660 -0.007 0.000 0.245 203 W C 0.519 177.000 176.519 -0.064 0.000 1.316 203 W CA 0.340 57.638 57.345 -0.077 0.000 1.537 203 W CB -0.410 29.010 29.460 -0.067 0.000 1.131 203 W HN 0.127 nan 8.180 nan 0.000 0.695 204 S N -0.156 115.613 115.700 0.115 0.000 3.586 204 S HA -0.202 4.264 4.470 -0.007 0.000 0.309 204 S C 0.240 174.868 174.600 0.047 0.000 1.195 204 S CA 0.291 58.520 58.200 0.049 0.000 0.895 204 S CB -2.142 61.088 63.200 0.051 0.000 0.983 204 S HN 0.122 nan 8.310 nan 0.000 0.563 205 L N 1.487 122.739 121.223 0.048 0.000 2.439 205 L HA 0.238 4.574 4.340 -0.007 0.000 0.269 205 L C 1.021 177.855 176.870 -0.059 0.000 1.179 205 L CA -0.606 54.242 54.840 0.014 0.000 0.828 205 L CB 0.219 42.296 42.059 0.030 0.000 1.106 205 L HN 0.182 nan 8.230 nan 0.000 0.467 206 N N 1.681 120.341 118.700 -0.066 0.000 2.395 206 N HA -0.066 4.670 4.740 -0.007 0.000 0.246 206 N C 0.845 176.296 175.510 -0.098 0.000 1.246 206 N CA 0.190 53.219 53.050 -0.035 0.000 0.879 206 N CB 0.530 39.065 38.487 0.080 0.000 1.098 206 N HN 0.558 nan 8.380 nan 0.000 0.444 207 E N 0.283 120.494 120.200 0.019 0.000 2.333 207 E HA -0.175 4.171 4.350 -0.007 0.000 0.198 207 E C 1.350 178.039 176.600 0.149 0.000 1.007 207 E CA 0.653 57.093 56.400 0.066 0.000 0.845 207 E CB -0.225 29.551 29.700 0.127 0.000 0.766 207 E HN 0.688 nan 8.360 nan 0.000 0.507 208 F N -0.094 119.927 119.950 0.119 0.000 2.216 208 F HA -0.098 4.426 4.527 -0.005 0.000 0.300 208 F C 1.762 177.659 175.800 0.161 0.000 1.085 208 F CA 0.888 58.981 58.000 0.154 0.000 1.326 208 F CB -0.339 38.734 39.000 0.121 0.000 1.027 208 F HN -0.116 nan 8.300 nan 0.000 0.497 209 I N -0.135 120.037 120.570 -0.664 0.000 2.277 209 I HA -0.200 3.966 4.170 -0.007 0.000 0.243 209 I C 2.509 178.565 176.117 -0.102 0.000 1.094 209 I CA 0.910 61.943 61.300 -0.445 0.000 1.393 209 I CB -0.813 36.867 38.000 -0.532 0.000 1.078 209 I HN 0.273 nan 8.210 nan 0.000 0.417 210 C N 1.022 120.261 119.300 -0.103 0.000 2.398 210 C HA -0.218 4.238 4.460 -0.007 0.000 0.276 210 C C 2.417 177.558 174.990 0.251 0.000 1.222 210 C CA 1.136 60.125 59.018 -0.049 0.000 1.746 210 C CB -1.066 26.485 27.740 -0.315 0.000 2.039 210 C HN 0.528 nan 8.230 nan 0.000 0.470 211 D N -0.025 120.556 120.400 0.302 0.000 2.178 211 D HA -0.071 4.565 4.640 -0.007 0.000 0.202 211 D C 2.187 178.674 176.300 0.311 0.000 0.974 211 D CA 1.285 55.500 54.000 0.358 0.000 0.841 211 D CB -0.619 40.533 40.800 0.585 0.000 0.953 211 D HN 0.448 nan 8.370 nan 0.000 0.478 212 T N 0.828 115.544 114.554 0.271 0.000 2.746 212 T HA -0.056 4.290 4.350 -0.007 0.000 0.267 212 T C 2.175 177.040 174.700 0.274 0.000 1.039 212 T CA 0.554 62.804 62.100 0.250 0.000 1.142 212 T CB -0.159 68.819 68.868 0.184 0.000 0.866 212 T HN 0.165 nan 8.240 nan 0.000 0.444 213 I N 0.648 121.358 120.570 0.233 0.000 2.226 213 I HA -0.136 4.030 4.170 -0.007 0.000 0.245 213 I C 2.268 178.532 176.117 0.247 0.000 1.100 213 I CA 0.855 62.328 61.300 0.289 0.000 1.374 213 I CB -0.322 37.775 38.000 0.160 0.000 1.057 213 I HN 0.169 nan 8.210 nan 0.000 0.413 214 L N -0.209 121.038 121.223 0.041 0.000 2.109 214 L HA -0.158 4.178 4.340 -0.007 0.000 0.207 214 L C 1.629 178.282 176.870 -0.362 0.000 1.086 214 L CA 2.014 56.665 54.840 -0.316 0.000 0.760 214 L CB -0.446 41.139 42.059 -0.791 0.000 0.910 214 L HN 0.191 nan 8.230 nan 0.000 0.437 215 Y N -1.384 118.915 120.300 -0.002 0.000 2.481 215 Y HA 0.133 4.679 4.550 -0.007 0.000 0.247 215 Y C 2.184 178.051 175.900 -0.055 0.000 1.151 215 Y CA 0.031 58.096 58.100 -0.058 0.000 1.238 215 Y CB -0.734 37.695 38.460 -0.053 0.000 1.179 215 Y HN 0.395 nan 8.280 nan 0.000 0.524 216 H N -1.830 117.295 119.070 0.092 0.000 2.518 216 H HA -0.078 4.474 4.556 -0.007 0.000 0.289 216 H C 0.510 175.761 175.328 -0.129 0.000 1.051 216 H CA 1.554 57.593 56.048 -0.014 0.000 1.280 216 H CB -0.179 29.567 29.762 -0.025 0.000 1.380 216 H HN 0.402 nan 8.280 nan 0.000 0.566 217 H N -0.154 118.772 119.070 -0.241 0.000 2.539 217 H HA 0.132 4.684 4.556 -0.006 0.000 0.269 217 H C -0.291 175.009 175.328 -0.047 0.000 0.980 217 H CA 0.436 56.418 56.048 -0.110 0.000 1.152 217 H CB 0.738 30.390 29.762 -0.183 0.000 1.407 217 H HN 0.382 nan 8.280 nan 0.000 0.564 218 D N 0.374 120.805 120.400 0.052 0.000 2.351 218 D HA 0.014 4.650 4.640 -0.007 0.000 0.235 218 D C 0.753 177.056 176.300 0.004 0.000 1.331 218 D CA -0.372 53.642 54.000 0.024 0.000 0.959 218 D CB 0.128 40.933 40.800 0.008 0.000 1.432 218 D HN -0.112 nan 8.370 nan 0.000 0.544 219 I N 2.710 123.281 120.570 0.002 0.000 2.399 219 I HA -0.166 4.000 4.170 -0.007 0.000 0.254 219 I C 1.549 177.599 176.117 -0.112 0.000 1.146 219 I CA 1.790 63.069 61.300 -0.035 0.000 1.412 219 I CB 0.045 38.054 38.000 0.014 0.000 1.076 219 I HN 0.426 nan 8.210 nan 0.000 0.432 220 E N 0.183 120.327 120.200 -0.094 0.000 2.347 220 E HA -0.083 4.263 4.350 -0.007 0.000 0.196 220 E C 2.080 178.588 176.600 -0.154 0.000 1.008 220 E CA 0.784 57.119 56.400 -0.109 0.000 0.852 220 E CB -0.215 29.439 29.700 -0.076 0.000 0.783 220 E HN 0.621 nan 8.360 nan 0.000 0.505 221 A N 1.195 123.909 122.820 -0.177 0.000 2.119 221 A HA 0.018 4.334 4.320 -0.007 0.000 0.216 221 A C 1.229 178.459 177.584 -0.590 0.000 1.152 221 A CA 0.060 51.950 52.037 -0.245 0.000 0.708 221 A CB 0.050 19.006 19.000 -0.073 0.000 0.805 221 A HN 0.016 nan 8.150 nan 0.000 0.460 222 V N 2.218 121.673 119.914 -0.764 0.000 2.540 222 V HA 0.055 4.171 4.120 -0.007 0.000 0.297 222 V C -1.289 174.338 176.094 -0.777 0.000 1.024 222 V CA -0.302 61.301 62.300 -1.162 0.000 1.105 222 V CB 0.632 31.918 31.823 -0.895 0.000 0.938 222 V HN 0.406 nan 8.190 nan 0.000 0.482 223 P HA 0.154 nan 4.420 nan 0.000 0.256 223 P C -0.779 176.473 177.300 -0.080 0.000 1.384 223 P CA 0.284 63.226 63.100 -0.263 0.000 0.879 223 P CB -0.175 31.477 31.700 -0.080 0.000 1.403 224 Y N -3.585 116.671 120.300 -0.073 0.000 2.615 224 Y HA 0.519 5.066 4.550 -0.006 0.000 0.341 224 Y C 1.212 177.101 175.900 -0.020 0.000 1.089 224 Y CA -1.489 56.596 58.100 -0.024 0.000 1.049 224 Y CB 0.656 39.122 38.460 0.011 0.000 1.296 224 Y HN -0.427 nan 8.280 nan 0.000 0.470 225 K N -0.324 120.216 120.400 0.233 0.000 2.137 225 K HA 0.083 4.399 4.320 -0.007 0.000 0.202 225 K C -0.012 176.694 176.600 0.177 0.000 1.052 225 K CA 0.765 57.133 56.287 0.134 0.000 0.961 225 K CB 0.150 32.710 32.500 0.100 0.000 0.741 225 K HN 0.756 nan 8.250 nan 0.000 0.452 226 Q N 0.709 120.662 119.800 0.256 0.000 2.534 226 Q HA 0.148 4.484 4.340 -0.007 0.000 0.223 226 Q C -0.771 175.430 176.000 0.335 0.000 1.239 226 Q CA -0.021 55.916 55.803 0.223 0.000 0.936 226 Q CB 1.306 30.130 28.738 0.143 0.000 1.457 226 Q HN 0.258 nan 8.270 nan 0.000 0.547 227 A N 1.003 123.961 122.820 0.229 0.000 2.705 227 A HA 0.467 4.783 4.320 -0.007 0.000 0.294 227 A C 1.327 178.956 177.584 0.076 0.000 1.039 227 A CA 0.206 52.353 52.037 0.184 0.000 1.005 227 A CB 0.315 19.306 19.000 -0.015 0.000 1.192 227 A HN 0.607 nan 8.150 nan 0.000 0.513 228 A N 0.468 123.324 122.820 0.061 0.000 1.877 228 A HA -0.097 4.219 4.320 -0.007 0.000 0.216 228 A C 1.871 179.322 177.584 -0.222 0.000 1.186 228 A CA 1.826 53.816 52.037 -0.077 0.000 0.620 228 A CB -0.526 18.438 19.000 -0.061 0.000 0.822 228 A HN 0.580 nan 8.150 nan 0.000 0.443 229 I N -0.292 120.150 120.570 -0.214 0.000 2.179 229 I HA -0.224 3.942 4.170 -0.007 0.000 0.242 229 I C 2.359 178.442 176.117 -0.058 0.000 1.088 229 I CA 1.326 62.506 61.300 -0.200 0.000 1.357 229 I CB -0.422 37.565 38.000 -0.022 0.000 1.051 229 I HN 0.169 nan 8.210 nan 0.000 0.409 230 V N 1.144 121.085 119.914 0.045 0.000 2.295 230 V HA -0.203 3.913 4.120 -0.007 0.000 0.246 230 V C 1.725 177.819 176.094 -0.001 0.000 1.049 230 V CA 1.292 63.635 62.300 0.072 0.000 1.024 230 V CB -1.294 30.599 31.823 0.117 0.000 0.648 230 V HN 0.449 nan 8.190 nan 0.000 0.447 234 A N 0.194 122.971 122.820 -0.073 0.000 1.902 234 A HA -0.187 4.129 4.320 -0.007 0.000 0.217 234 A C 1.855 179.380 177.584 -0.098 0.000 1.181 234 A CA 2.483 54.508 52.037 -0.021 0.000 0.623 234 A CB -0.573 18.474 19.000 0.077 0.000 0.818 234 A HN 0.636 nan 8.150 nan 0.000 0.443 235 F N 1.033 120.771 119.950 -0.354 0.000 2.095 235 F HA -0.103 4.421 4.527 -0.006 0.000 0.298 235 F C 2.532 178.144 175.800 -0.314 0.000 1.104 235 F CA 1.440 59.069 58.000 -0.618 0.000 1.232 235 F CB -0.482 37.983 39.000 -0.892 0.000 0.987 235 F HN 0.244 nan 8.300 nan 0.000 0.475 236 A N -0.353 122.388 122.820 -0.132 0.000 1.940 236 A HA -0.260 4.055 4.320 -0.007 0.000 0.219 236 A C 1.862 179.334 177.584 -0.187 0.000 1.176 236 A CA 2.123 54.077 52.037 -0.138 0.000 0.631 236 A CB -1.248 17.665 19.000 -0.144 0.000 0.814 236 A HN 0.574 nan 8.150 nan 0.000 0.446 237 D N -0.743 119.516 120.400 -0.234 0.000 2.084 237 D HA -0.186 4.450 4.640 -0.007 0.000 0.196 237 D C 1.938 178.233 176.300 -0.007 0.000 0.985 237 D CA 1.584 55.506 54.000 -0.130 0.000 0.826 237 D CB -0.245 40.472 40.800 -0.138 0.000 0.978 237 D HN 0.572 nan 8.370 nan 0.000 0.456 238 E N -1.574 118.582 120.200 -0.074 0.000 2.085 238 E HA -0.254 4.092 4.350 -0.007 0.000 0.194 238 E C 1.956 178.462 176.600 -0.157 0.000 0.994 238 E CA 0.878 57.257 56.400 -0.035 0.000 0.801 238 E CB -0.326 29.393 29.700 0.032 0.000 0.743 238 E HN 0.485 nan 8.360 nan 0.000 0.453 239 Y N 0.492 120.531 120.300 -0.434 0.000 2.097 239 Y HA -0.315 4.232 4.550 -0.006 0.000 0.282 239 Y C 2.370 178.178 175.900 -0.154 0.000 1.152 239 Y CA 1.921 59.800 58.100 -0.369 0.000 1.136 239 Y CB -0.615 37.573 38.460 -0.452 0.000 0.975 239 Y HN 0.172 nan 8.280 nan 0.000 0.498 240 C N -0.196 119.138 119.300 0.058 0.000 2.413 240 C HA -0.206 4.250 4.460 -0.007 0.000 0.276 240 C C 2.653 177.651 174.990 0.014 0.000 1.248 240 C CA 1.894 60.959 59.018 0.077 0.000 1.742 240 C CB -1.409 26.416 27.740 0.141 0.000 2.017 240 C HN 0.673 nan 8.230 nan 0.000 0.481 241 T N 1.176 115.740 114.554 0.018 0.000 2.821 241 T HA -0.083 4.263 4.350 -0.007 0.000 0.267 241 T C 1.576 176.218 174.700 -0.097 0.000 1.046 241 T CA 1.150 63.237 62.100 -0.021 0.000 1.139 241 T CB -0.230 68.653 68.868 0.026 0.000 0.871 241 T HN 0.479 nan 8.240 nan 0.000 0.454 242 L N 0.063 121.168 121.223 -0.197 0.000 2.395 242 L HA 0.125 4.461 4.340 -0.007 0.000 0.218 242 L C 1.559 178.258 176.870 -0.285 0.000 1.130 242 L CA 0.600 55.273 54.840 -0.279 0.000 0.826 242 L CB 0.039 41.878 42.059 -0.366 0.000 0.941 242 L HN -0.047 nan 8.230 nan 0.000 0.451 243 R N 0.463 120.769 120.500 -0.323 0.000 2.816 243 R HA 0.265 4.601 4.340 -0.007 0.000 0.382 243 R C -0.148 176.083 176.300 -0.115 0.000 1.140 243 R CA -0.254 55.677 56.100 -0.280 0.000 1.050 243 R CB 0.150 30.135 30.300 -0.525 0.000 1.396 243 R HN 0.180 nan 8.270 nan 0.000 0.583 244 R N -0.106 120.353 120.500 -0.068 0.000 3.656 244 R HA -0.175 4.161 4.340 -0.007 0.000 0.297 244 R C -0.048 176.274 176.300 0.035 0.000 1.166 244 R CA 0.558 56.654 56.100 -0.008 0.000 0.799 244 R CB -1.528 28.771 30.300 -0.001 0.000 1.285 244 R HN 0.057 nan 8.270 nan 0.000 0.477 245 L N -0.461 120.796 121.223 0.056 0.000 3.083 245 L HA 0.551 4.887 4.340 -0.007 0.000 0.286 245 L C 0.306 177.326 176.870 0.249 0.000 1.307 245 L CA 0.521 55.438 54.840 0.128 0.000 0.897 245 L CB 1.181 43.307 42.059 0.112 0.000 1.306 245 L HN 0.322 nan 8.230 nan 0.000 0.569 246 G N -1.126 107.767 108.800 0.156 0.000 2.619 246 G HA2 0.422 4.378 3.960 -0.007 0.000 0.305 246 G HA3 0.422 4.378 3.960 -0.007 0.000 0.305 246 G C -0.709 174.205 174.900 0.022 0.000 1.330 246 G CA 0.120 45.227 45.100 0.011 0.000 0.789 246 G HN 0.154 nan 8.290 nan 0.000 0.487 247 F N -2.736 117.026 119.950 -0.313 0.000 3.020 247 F HA 0.444 4.967 4.527 -0.007 0.000 0.392 247 F C 1.194 176.805 175.800 -0.316 0.000 1.018 247 F CA 0.043 57.887 58.000 -0.260 0.000 1.045 247 F CB 0.563 39.375 39.000 -0.313 0.000 1.261 247 F HN 0.402 nan 8.300 nan 0.000 0.549 248 E N 1.793 121.381 120.200 -1.020 0.000 2.435 248 E HA 0.382 4.728 4.350 -0.007 0.000 0.195 248 E C 1.195 177.757 176.600 -0.063 0.000 1.029 248 E CA 0.581 56.539 56.400 -0.738 0.000 0.865 248 E CB -0.034 29.236 29.700 -0.717 0.000 0.833 248 E HN 0.591 nan 8.360 nan 0.000 0.510 249 G N 0.870 109.651 108.800 -0.032 0.000 2.746 249 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.685 249 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.685 249 G C -1.006 173.958 174.900 0.107 0.000 1.350 249 G CA -0.389 44.758 45.100 0.078 0.000 0.837 249 G HN 0.267 nan 8.290 nan 0.000 0.564 250 H N 0.177 119.248 119.070 0.002 0.000 3.121 250 H HA 0.390 4.941 4.556 -0.007 0.000 0.337 250 H C 0.321 175.648 175.328 -0.002 0.000 1.198 250 H CA -0.073 55.975 56.048 0.000 0.000 1.274 250 H CB 1.460 31.218 29.762 -0.007 0.000 1.954 250 H HN 0.999 nan 8.280 nan 0.000 0.531 251 K N 3.466 123.859 120.400 -0.013 0.000 2.336 251 K HA 0.277 4.593 4.320 -0.007 0.000 0.262 251 K C -2.582 174.159 176.600 0.235 0.000 0.992 251 K CA -1.390 54.941 56.287 0.074 0.000 0.927 251 K CB 0.006 32.490 32.500 -0.027 0.000 0.956 251 K HN 0.132 nan 8.250 nan 0.000 0.495 252 P HA -0.031 nan 4.420 nan 0.000 0.266 252 P C -1.060 176.298 177.300 0.096 0.000 1.195 252 P CA -0.214 62.938 63.100 0.087 0.000 0.768 252 P CB 0.689 32.416 31.700 0.045 0.000 0.838 253 V N 2.835 122.783 119.914 0.056 0.000 2.588 253 V HA 0.112 4.228 4.120 -0.007 0.000 0.304 253 V C 1.091 177.196 176.094 0.019 0.000 1.042 253 V CA -0.145 62.179 62.300 0.041 0.000 0.877 253 V CB 1.775 33.592 31.823 -0.010 0.000 0.996 253 V HN 0.470 nan 8.190 nan 0.000 0.425 254 D N 2.442 122.858 120.400 0.026 0.000 2.097 254 D HA -0.091 4.545 4.640 -0.007 0.000 0.195 254 D C 0.925 177.234 176.300 0.015 0.000 0.989 254 D CA 1.786 55.798 54.000 0.019 0.000 0.827 254 D CB 0.335 41.149 40.800 0.023 0.000 0.966 254 D HN 0.567 nan 8.370 nan 0.000 0.456 255 S N -1.165 114.547 115.700 0.020 0.000 2.736 255 S HA 0.305 4.771 4.470 -0.007 0.000 0.285 255 S C 0.685 175.298 174.600 0.022 0.000 1.163 255 S CA -0.836 57.376 58.200 0.019 0.000 1.025 255 S CB 1.277 64.496 63.200 0.030 0.000 1.030 255 S HN -0.061 nan 8.310 nan 0.000 0.486 256 V N 6.200 126.113 119.914 -0.002 0.000 2.295 256 V HA -0.101 4.015 4.120 -0.007 0.000 0.246 256 V C 2.771 178.893 176.094 0.047 0.000 1.049 256 V CA 2.225 64.514 62.300 -0.017 0.000 1.024 256 V CB -0.725 31.053 31.823 -0.074 0.000 0.648 256 V HN 0.896 nan 8.190 nan 0.000 0.447 257 R N -0.206 120.331 120.500 0.061 0.000 2.083 257 R HA -0.184 4.152 4.340 -0.007 0.000 0.237 257 R C 2.408 178.788 176.300 0.133 0.000 1.137 257 R CA 2.228 58.392 56.100 0.107 0.000 0.951 257 R CB -0.551 29.798 30.300 0.082 0.000 0.851 257 R HN 0.516 nan 8.270 nan 0.000 0.434 258 T N 1.951 116.565 114.554 0.101 0.000 2.684 258 T HA -0.172 4.174 4.350 -0.007 0.000 0.267 258 T C 1.780 176.571 174.700 0.151 0.000 1.036 258 T CA 1.422 63.587 62.100 0.109 0.000 1.148 258 T CB -0.263 68.651 68.868 0.076 0.000 0.863 258 T HN 0.266 nan 8.240 nan 0.000 0.436 259 L N 0.592 121.899 121.223 0.141 0.000 1.990 259 L HA -0.138 4.198 4.340 -0.007 0.000 0.213 259 L C 2.282 179.337 176.870 0.307 0.000 1.072 259 L CA 1.633 56.580 54.840 0.178 0.000 0.755 259 L CB -0.349 41.786 42.059 0.126 0.000 0.889 259 L HN 0.273 nan 8.230 nan 0.000 0.432 260 L N -0.559 120.861 121.223 0.329 0.000 2.046 260 L HA -0.223 4.113 4.340 -0.007 0.000 0.208 260 L C 2.528 179.837 176.870 0.732 0.000 1.077 260 L CA 1.500 56.677 54.840 0.562 0.000 0.747 260 L CB -0.630 41.736 42.059 0.512 0.000 0.896 260 L HN 0.338 nan 8.230 nan 0.000 0.432 261 E N 0.148 120.612 120.200 0.440 0.000 2.110 261 E HA -0.170 4.176 4.350 -0.007 0.000 0.193 261 E C 1.295 178.106 176.600 0.351 0.000 0.988 261 E CA 1.025 57.606 56.400 0.302 0.000 0.804 261 E CB -0.005 29.780 29.700 0.140 0.000 0.745 261 E HN 0.464 nan 8.360 nan 0.000 0.458 262 N N 0.105 119.018 118.700 0.355 0.000 2.336 262 N HA -0.056 4.680 4.740 -0.007 0.000 0.189 262 N C 0.057 175.799 175.510 0.386 0.000 1.113 262 N CA 0.173 53.409 53.050 0.310 0.000 0.858 262 N CB -0.006 38.592 38.487 0.185 0.000 0.970 262 N HN 0.197 nan 8.380 nan 0.000 0.471 263 H N 2.961 122.286 119.070 0.426 0.000 3.064 263 H HA -0.008 4.544 4.556 -0.007 0.000 0.329 263 H C -1.277 174.157 175.328 0.177 0.000 1.020 263 H CA -0.481 55.736 56.048 0.282 0.000 1.402 263 H CB 1.301 31.267 29.762 0.341 0.000 1.379 263 H HN 0.024 nan 8.280 nan 0.000 0.594 264 P HA -0.085 nan 4.420 nan 0.000 0.225 264 P C 1.363 178.735 177.300 0.121 0.000 1.148 264 P CA 0.710 63.834 63.100 0.040 0.000 0.779 264 P CB 0.291 31.938 31.700 -0.089 0.000 0.780 265 S N -1.015 114.834 115.700 0.248 0.000 2.399 265 S HA -0.134 4.332 4.470 -0.007 0.000 0.231 265 S C 1.597 176.142 174.600 -0.093 0.000 1.022 265 S CA 1.023 59.220 58.200 -0.006 0.000 0.983 265 S CB -0.908 62.170 63.200 -0.204 0.000 0.803 265 S HN 0.336 nan 8.310 nan 0.000 0.480 266 W N 1.500 122.901 121.300 0.169 0.000 2.355 266 W HA -0.007 4.649 4.660 -0.008 0.000 0.309 266 W C 2.681 179.320 176.519 0.200 0.000 1.206 266 W CA 0.536 57.985 57.345 0.175 0.000 1.284 266 W CB -0.977 28.598 29.460 0.191 0.000 1.145 266 W HN 0.339 nan 8.180 nan 0.000 0.502 267 G N 0.241 109.245 108.800 0.341 0.000 2.442 267 G HA2 -0.245 3.711 3.960 -0.007 0.000 0.219 267 G HA3 -0.245 3.711 3.960 -0.007 0.000 0.219 267 G C 1.410 176.404 174.900 0.156 0.000 1.141 267 G CA 1.473 46.697 45.100 0.206 0.000 0.763 267 G HN 0.160 nan 8.290 nan 0.000 0.554 268 V N 0.949 120.937 119.914 0.122 0.000 2.427 268 V HA -0.100 4.016 4.120 -0.007 0.000 0.248 268 V C 2.759 178.915 176.094 0.102 0.000 1.051 268 V CA 1.327 63.673 62.300 0.076 0.000 1.048 268 V CB -0.295 31.542 31.823 0.024 0.000 0.666 268 V HN 0.395 nan 8.190 nan 0.000 0.456 269 I N -0.477 120.173 120.570 0.132 0.000 2.179 269 I HA -0.234 3.932 4.170 -0.007 0.000 0.242 269 I C 2.774 179.045 176.117 0.257 0.000 1.088 269 I CA 1.582 62.980 61.300 0.164 0.000 1.357 269 I CB -0.449 37.633 38.000 0.136 0.000 1.051 269 I HN 0.194 nan 8.210 nan 0.000 0.409 270 R N 0.749 121.440 120.500 0.318 0.000 2.081 270 R HA -0.193 4.143 4.340 -0.007 0.000 0.235 270 R C 2.434 178.816 176.300 0.138 0.000 1.131 270 R CA 1.677 57.912 56.100 0.225 0.000 0.960 270 R CB -0.492 29.884 30.300 0.127 0.000 0.856 270 R HN 0.483 nan 8.270 nan 0.000 0.436 271 R N 0.301 120.872 120.500 0.118 0.000 2.115 271 R HA -0.008 4.328 4.340 -0.007 0.000 0.230 271 R C 1.669 178.027 176.300 0.096 0.000 1.111 271 R CA 1.867 58.019 56.100 0.087 0.000 0.976 271 R CB -0.185 30.158 30.300 0.071 0.000 0.870 271 R HN -0.012 nan 8.270 nan 0.000 0.445 272 S N 0.817 116.588 115.700 0.119 0.000 2.414 272 S HA 0.156 4.622 4.470 -0.007 0.000 0.227 272 S C 0.825 175.506 174.600 0.134 0.000 1.022 272 S CA 0.452 58.729 58.200 0.129 0.000 0.958 272 S CB 0.163 63.451 63.200 0.146 0.000 0.797 272 S HN 0.240 nan 8.310 nan 0.000 0.493 273 L N 1.678 122.991 121.223 0.149 0.000 2.445 273 L HA 0.416 4.752 4.340 -0.007 0.000 0.252 273 L C 1.488 178.426 176.870 0.114 0.000 1.105 273 L CA -0.607 54.318 54.840 0.142 0.000 0.943 273 L CB 0.683 42.861 42.059 0.198 0.000 1.277 273 L HN 0.226 nan 8.230 nan 0.000 0.465 274 G N 1.330 110.176 108.800 0.076 0.000 2.469 274 G HA2 -0.233 3.722 3.960 -0.007 0.000 0.220 274 G HA3 -0.233 3.722 3.960 -0.007 0.000 0.220 274 G C 1.321 176.246 174.900 0.042 0.000 1.136 274 G CA 1.058 46.189 45.100 0.053 0.000 0.759 274 G HN 0.697 nan 8.290 nan 0.000 0.562 275 G N -0.019 108.808 108.800 0.044 0.000 2.777 275 G HA2 0.234 4.190 3.960 -0.007 0.000 0.211 275 G HA3 0.234 4.190 3.960 -0.007 0.000 0.211 275 G C 1.001 175.932 174.900 0.051 0.000 1.149 275 G CA 0.760 45.880 45.100 0.034 0.000 0.785 275 G HN 0.704 nan 8.290 nan 0.000 0.536 276 S N 0.906 116.664 115.700 0.097 0.000 2.510 276 S HA 0.365 4.830 4.470 -0.007 0.000 0.279 276 S C -1.166 173.508 174.600 0.123 0.000 1.284 276 S CA -0.548 57.749 58.200 0.162 0.000 1.059 276 S CB 1.507 64.877 63.200 0.282 0.000 0.901 276 S HN 0.005 nan 8.310 nan 0.000 0.491 277 D N 3.155 123.616 120.400 0.103 0.000 2.425 277 D HA 0.643 5.279 4.640 -0.007 0.000 0.240 277 D C -0.487 175.864 176.300 0.084 0.000 1.080 277 D CA -0.183 53.809 54.000 -0.013 0.000 0.836 277 D CB 0.913 41.700 40.800 -0.023 0.000 1.125 277 D HN 0.586 nan 8.370 nan 0.000 0.525 278 F N -0.750 119.171 119.950 -0.049 0.000 2.662 278 F HA 0.586 5.108 4.527 -0.008 0.000 0.312 278 F C -1.257 174.456 175.800 -0.144 0.000 1.113 278 F CA -1.259 56.689 58.000 -0.087 0.000 0.951 278 F CB 1.522 40.473 39.000 -0.081 0.000 1.344 278 F HN -0.108 nan 8.300 nan 0.000 0.462 279 D N 1.757 122.189 120.400 0.054 0.000 2.461 279 D HA 0.155 4.791 4.640 -0.007 0.000 0.240 279 D C 0.840 177.060 176.300 -0.134 0.000 1.094 279 D CA -0.337 53.606 54.000 -0.094 0.000 0.868 279 D CB 1.115 41.861 40.800 -0.091 0.000 1.062 279 D HN 0.727 nan 8.370 nan 0.000 0.530 280 E N 3.810 123.823 120.200 -0.311 0.000 2.204 280 E HA -0.223 4.123 4.350 -0.007 0.000 0.195 280 E C 0.799 177.096 176.600 -0.505 0.000 0.990 280 E CA 0.854 56.741 56.400 -0.856 0.000 0.821 280 E CB -0.001 28.603 29.700 -1.827 0.000 0.750 280 E HN 0.467 nan 8.360 nan 0.000 0.477 281 K N 0.701 120.932 120.400 -0.282 0.000 2.032 281 K HA -0.066 4.250 4.320 -0.007 0.000 0.209 281 K C 2.470 179.012 176.600 -0.095 0.000 1.048 281 K CA 1.612 57.817 56.287 -0.137 0.000 0.927 281 K CB -0.224 32.222 32.500 -0.091 0.000 0.712 281 K HN 0.162 nan 8.250 nan 0.000 0.441 282 L N 0.696 121.858 121.223 -0.102 0.000 2.156 282 L HA -0.127 4.209 4.340 -0.007 0.000 0.208 282 L C 2.317 179.146 176.870 -0.069 0.000 1.095 282 L CA 0.837 55.638 54.840 -0.065 0.000 0.770 282 L CB -0.407 41.619 42.059 -0.054 0.000 0.914 282 L HN 0.161 nan 8.230 nan 0.000 0.439 283 I N -0.840 119.656 120.570 -0.123 0.000 2.179 283 I HA -0.246 3.920 4.170 -0.007 0.000 0.242 283 I C 2.488 178.577 176.117 -0.046 0.000 1.088 283 I CA 1.023 62.254 61.300 -0.115 0.000 1.357 283 I CB -0.377 37.499 38.000 -0.207 0.000 1.051 283 I HN -0.015 nan 8.210 nan 0.000 0.409 284 V N 1.222 121.128 119.914 -0.012 0.000 2.332 284 V HA -0.324 3.792 4.120 -0.007 0.000 0.248 284 V C 2.773 178.936 176.094 0.114 0.000 1.055 284 V CA 2.074 64.458 62.300 0.140 0.000 1.038 284 V CB -1.077 30.880 31.823 0.224 0.000 0.651 284 V HN 0.512 nan 8.190 nan 0.000 0.450 285 A N -0.486 122.367 122.820 0.055 0.000 1.908 285 A HA -0.305 4.011 4.320 -0.007 0.000 0.218 285 A C 2.307 179.917 177.584 0.043 0.000 1.181 285 A CA 2.153 54.221 52.037 0.050 0.000 0.627 285 A CB -0.553 18.460 19.000 0.022 0.000 0.818 285 A HN 0.645 nan 8.150 nan 0.000 0.445 286 E N -0.141 120.068 120.200 0.015 0.000 2.051 286 E HA -0.185 4.161 4.350 -0.007 0.000 0.192 286 E C 1.990 178.596 176.600 0.010 0.000 0.991 286 E CA 1.227 57.629 56.400 0.004 0.000 0.799 286 E CB -0.239 29.449 29.700 -0.020 0.000 0.748 286 E HN 0.629 nan 8.360 nan 0.000 0.449 287 L N 0.995 122.214 121.223 -0.007 0.000 2.012 287 L HA -0.241 4.095 4.340 -0.007 0.000 0.210 287 L C 2.336 179.281 176.870 0.124 0.000 1.073 287 L CA 1.541 56.357 54.840 -0.040 0.000 0.748 287 L CB -0.468 41.405 42.059 -0.310 0.000 0.891 287 L HN 0.156 nan 8.230 nan 0.000 0.431 288 D N -0.560 119.958 120.400 0.197 0.000 2.144 288 D HA -0.140 4.496 4.640 -0.007 0.000 0.199 288 D C 2.372 178.744 176.300 0.119 0.000 0.984 288 D CA 1.197 55.325 54.000 0.214 0.000 0.834 288 D CB -0.042 40.864 40.800 0.178 0.000 0.955 288 D HN 0.122 nan 8.370 nan 0.000 0.465 289 S N -0.530 115.218 115.700 0.080 0.000 2.481 289 S HA -0.066 4.400 4.470 -0.007 0.000 0.231 289 S C 1.723 176.351 174.600 0.047 0.000 0.996 289 S CA 0.975 59.207 58.200 0.052 0.000 0.942 289 S CB 0.052 63.272 63.200 0.034 0.000 0.768 289 S HN 0.345 nan 8.310 nan 0.000 0.520 290 S N -0.322 115.409 115.700 0.053 0.000 2.603 290 S HA 0.264 4.730 4.470 -0.007 0.000 0.232 290 S C 1.248 175.882 174.600 0.058 0.000 1.016 290 S CA -0.393 57.832 58.200 0.041 0.000 0.976 290 S CB -0.190 63.020 63.200 0.018 0.000 0.921 290 S HN 0.273 nan 8.310 nan 0.000 0.516 291 I N 2.275 122.904 120.570 0.098 0.000 2.394 291 I HA -0.028 4.138 4.170 -0.007 0.000 0.251 291 I C 2.075 178.241 176.117 0.081 0.000 1.136 291 I CA 0.855 62.230 61.300 0.126 0.000 1.425 291 I CB -0.352 37.781 38.000 0.221 0.000 1.079 291 I HN 0.195 nan 8.210 nan 0.000 0.425 292 V N 0.561 120.512 119.914 0.062 0.000 2.287 292 V HA -0.317 3.799 4.120 -0.007 0.000 0.248 292 V C 2.413 178.531 176.094 0.040 0.000 1.053 292 V CA 2.279 64.606 62.300 0.046 0.000 1.027 292 V CB -0.785 31.060 31.823 0.037 0.000 0.646 292 V HN 0.451 nan 8.190 nan 0.000 0.447 293 E N -0.231 119.990 120.200 0.036 0.000 2.077 293 E HA -0.206 4.140 4.350 -0.007 0.000 0.193 293 E C 2.128 178.745 176.600 0.028 0.000 0.989 293 E CA 1.537 57.954 56.400 0.028 0.000 0.800 293 E CB -0.228 29.484 29.700 0.020 0.000 0.746 293 E HN 0.567 nan 8.360 nan 0.000 0.452 294 I N 0.728 121.318 120.570 0.033 0.000 2.179 294 I HA -0.289 3.877 4.170 -0.007 0.000 0.242 294 I C 2.496 178.633 176.117 0.033 0.000 1.088 294 I CA 1.149 62.467 61.300 0.029 0.000 1.357 294 I CB -0.194 37.828 38.000 0.036 0.000 1.051 294 I HN 0.036 nan 8.210 nan 0.000 0.409 295 R N 0.638 121.165 120.500 0.045 0.000 2.081 295 R HA -0.160 4.176 4.340 -0.007 0.000 0.235 295 R C 2.443 178.769 176.300 0.044 0.000 1.131 295 R CA 1.515 57.642 56.100 0.046 0.000 0.960 295 R CB -0.559 29.772 30.300 0.052 0.000 0.856 295 R HN 0.387 nan 8.270 nan 0.000 0.436 296 A N 1.370 124.215 122.820 0.041 0.000 1.883 296 A HA -0.164 4.152 4.320 -0.007 0.000 0.217 296 A C 2.395 180.004 177.584 0.041 0.000 1.186 296 A CA 1.879 53.940 52.037 0.040 0.000 0.624 296 A CB -0.640 18.380 19.000 0.034 0.000 0.822 296 A HN 0.414 nan 8.150 nan 0.000 0.444 297 A N -0.673 122.167 122.820 0.033 0.000 1.855 297 A HA 0.019 4.335 4.320 -0.007 0.000 0.215 297 A C 2.235 179.842 177.584 0.039 0.000 1.191 297 A CA 1.723 53.779 52.037 0.032 0.000 0.613 297 A CB -1.101 17.913 19.000 0.024 0.000 0.829 297 A HN 0.414 nan 8.150 nan 0.000 0.442 298 V N 0.866 120.798 119.914 0.029 0.000 2.282 298 V HA -0.307 3.809 4.120 -0.007 0.000 0.249 298 V C 2.167 178.303 176.094 0.070 0.000 1.057 298 V CA 2.544 64.853 62.300 0.016 0.000 1.032 298 V CB -0.842 30.965 31.823 -0.027 0.000 0.645 298 V HN 0.514 nan 8.190 nan 0.000 0.447 299 D N -0.661 119.785 120.400 0.077 0.000 2.219 299 D HA -0.112 4.524 4.640 -0.007 0.000 0.205 299 D C 2.191 178.564 176.300 0.122 0.000 0.970 299 D CA 0.956 55.021 54.000 0.108 0.000 0.851 299 D CB -0.076 40.776 40.800 0.086 0.000 0.943 299 D HN 0.577 nan 8.370 nan 0.000 0.488 300 E N -0.428 119.830 120.200 0.097 0.000 2.385 300 E HA -0.002 4.344 4.350 -0.007 0.000 0.194 300 E C 1.748 178.411 176.600 0.105 0.000 1.013 300 E CA -0.190 56.266 56.400 0.094 0.000 0.866 300 E CB 0.271 30.014 29.700 0.071 0.000 0.832 300 E HN 0.085 nan 8.360 nan 0.000 0.500 301 L N 0.050 121.328 121.223 0.090 0.000 1.973 301 L HA 0.000 4.336 4.340 -0.007 0.000 0.208 301 L C -0.038 176.748 176.870 -0.139 0.000 1.073 301 L CA 1.686 56.508 54.840 -0.029 0.000 0.746 301 L CB 0.084 42.069 42.059 -0.124 0.000 0.891 301 L HN -0.135 nan 8.230 nan 0.000 0.433 302 F N -0.533 119.563 119.950 0.243 0.000 2.532 302 F HA 0.569 5.092 4.527 -0.007 0.000 0.321 302 F C 0.229 176.081 175.800 0.086 0.000 1.089 302 F CA -0.933 57.117 58.000 0.083 0.000 0.926 302 F CB 1.020 39.991 39.000 -0.048 0.000 1.168 302 F HN -0.139 nan 8.300 nan 0.000 0.459 303 L N 4.759 126.110 121.223 0.212 0.000 2.259 303 L HA 0.703 5.039 4.340 -0.007 0.000 0.288 303 L C -0.612 176.299 176.870 0.068 0.000 1.051 303 L CA -0.543 54.375 54.840 0.130 0.000 0.824 303 L CB -0.103 42.006 42.059 0.084 0.000 1.206 303 L HN 0.679 nan 8.230 nan 0.000 0.429 304 L N 0.000 121.265 121.223 0.071 0.000 2.949 304 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 304 L CA 0.000 54.851 54.840 0.018 0.000 0.813 304 L CB 0.000 42.068 42.059 0.015 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502