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 3i5d_1_B DATA FIRST_RESID 34 DATA SEQUENCE LNRFTQALVI AYVIGYVCVY NKGYQDTDTV LSSVTTKVKG IALTNTSELG DATA SEQUENCE ERIWDVADYI IPPQEDGSFF VLTNMIITTN QTQSKcAENP TPASTcTSHR DATA SEQUENCE DcKRGFNDAR GDGVRTGRcV SYSASVKTcE VLSWcPLEKI VDPPNPPLLA DATA SEQUENCE DAENFTVLIK NNIRYPKFNF NKRNILPNIN SSYLTHcVFS RKTDPDcPIF DATA SEQUENCE RLGDIVGEAE EDFQIMAVRG GVMGVQIRWD cDLDMPQSWc VPRYTFRRLD DATA SEQUENCE NKDPDNNVAP GYNFRFAKYY KNSDGTETRT LIKGYGIRFD VMVFGQAGKF DATA SEQUENCE NIIPTLLNIG AGLALLGLVN VICDWIVL 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 34 L HA 0.000 nan 4.340 nan 0.000 0.249 34 L C 0.000 176.961 176.870 0.152 0.000 1.165 34 L CA 0.000 54.882 54.840 0.069 0.000 0.813 34 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 35 N N 0.575 119.330 118.700 0.092 0.000 2.216 35 N HA 0.030 4.770 4.740 -0.000 0.000 0.183 35 N C 2.109 177.664 175.510 0.076 0.000 1.017 35 N CA 2.777 55.873 53.050 0.075 0.000 0.861 35 N CB -0.473 38.039 38.487 0.041 0.000 0.986 35 N HN 1.358 nan 8.380 nan 0.000 0.428 36 R N -0.260 120.290 120.500 0.083 0.000 2.237 36 R HA 0.169 4.509 4.340 -0.000 0.000 0.219 36 R C 1.945 178.306 176.300 0.100 0.000 1.080 36 R CA 1.350 57.493 56.100 0.071 0.000 0.995 36 R CB -1.556 28.782 30.300 0.064 0.000 0.875 36 R HN 0.761 nan 8.270 nan 0.000 0.462 37 F N 1.452 121.399 119.950 -0.005 0.000 2.219 37 F HA -0.091 4.436 4.527 -0.000 0.000 0.294 37 F C 2.701 178.497 175.800 -0.007 0.000 1.086 37 F CA 2.178 60.175 58.000 -0.005 0.000 1.330 37 F CB -0.156 38.840 39.000 -0.007 0.000 1.047 37 F HN 0.261 nan 8.300 nan 0.000 0.495 38 T N -1.681 112.872 114.554 -0.001 0.000 2.867 38 T HA -0.126 4.223 4.350 -0.000 0.000 0.268 38 T C 2.026 176.641 174.700 -0.142 0.000 1.057 38 T CA 1.552 63.583 62.100 -0.115 0.000 1.136 38 T CB -1.181 67.695 68.868 0.014 0.000 0.874 38 T HN 0.430 nan 8.240 nan 0.000 0.466 39 Q N 0.972 120.725 119.800 -0.078 0.000 2.167 39 Q HA 0.395 4.735 4.340 -0.000 0.000 0.202 39 Q C 2.522 178.472 176.000 -0.083 0.000 0.970 39 Q CA 1.691 57.458 55.803 -0.060 0.000 0.855 39 Q CB -1.150 27.574 28.738 -0.023 0.000 0.911 39 Q HN 0.941 nan 8.270 nan 0.000 0.438 40 A N -0.624 122.117 122.820 -0.132 0.000 2.123 40 A HA 0.331 4.651 4.320 -0.000 0.000 0.214 40 A C 2.161 179.630 177.584 -0.192 0.000 1.152 40 A CA 1.218 53.172 52.037 -0.140 0.000 0.728 40 A CB -0.085 18.836 19.000 -0.132 0.000 0.814 40 A HN 0.573 nan 8.150 nan 0.000 0.464 41 L N 0.299 121.351 121.223 -0.284 0.000 2.102 41 L HA -0.026 4.314 4.340 -0.000 0.000 0.202 41 L C 2.472 179.290 176.870 -0.087 0.000 1.076 41 L CA 2.121 56.808 54.840 -0.255 0.000 0.761 41 L CB -0.334 41.499 42.059 -0.376 0.000 0.921 41 L HN 0.294 nan 8.230 nan 0.000 0.444 42 V N -2.755 117.109 119.914 -0.084 0.000 2.515 42 V HA -0.121 3.998 4.120 -0.000 0.000 0.250 42 V C 2.715 178.863 176.094 0.091 0.000 1.058 42 V CA 1.744 64.038 62.300 -0.010 0.000 1.064 42 V CB -1.800 29.981 31.823 -0.070 0.000 0.675 42 V HN 0.326 nan 8.190 nan 0.000 0.461 43 I N 0.795 121.382 120.570 0.028 0.000 2.226 43 I HA 0.191 4.361 4.170 -0.000 0.000 0.245 43 I C 2.798 178.945 176.117 0.050 0.000 1.100 43 I CA 2.515 63.836 61.300 0.035 0.000 1.374 43 I CB -1.596 36.404 38.000 -0.001 0.000 1.057 43 I HN 0.556 nan 8.210 nan 0.000 0.413 44 A N -1.959 120.883 122.820 0.036 0.000 2.167 44 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 44 A C 2.194 179.834 177.584 0.093 0.000 1.151 44 A CA 1.158 53.218 52.037 0.038 0.000 0.735 44 A CB -0.809 18.191 19.000 -0.000 0.000 0.802 44 A HN 0.945 nan 8.150 nan 0.000 0.467 45 Y N 0.368 120.665 120.300 -0.004 0.000 2.301 45 Y HA -0.035 4.515 4.550 -0.000 0.000 0.295 45 Y C 2.144 178.115 175.900 0.118 0.000 1.119 45 Y CA 1.677 59.792 58.100 0.025 0.000 1.162 45 Y CB 0.031 38.464 38.460 -0.046 0.000 1.046 45 Y HN 0.152 nan 8.280 nan 0.000 0.538 46 V N -0.882 119.154 119.914 0.204 0.000 2.300 46 V HA -0.145 3.975 4.120 -0.000 0.000 0.241 46 V C 2.098 178.219 176.094 0.045 0.000 1.034 46 V CA 1.772 64.140 62.300 0.113 0.000 1.021 46 V CB -1.067 30.869 31.823 0.189 0.000 0.662 46 V HN 0.386 nan 8.190 nan 0.000 0.458 47 I N 1.742 122.339 120.570 0.045 0.000 2.226 47 I HA -0.061 4.109 4.170 -0.000 0.000 0.245 47 I C 2.693 178.810 176.117 -0.000 0.000 1.100 47 I CA 1.845 63.149 61.300 0.007 0.000 1.374 47 I CB -0.995 37.002 38.000 -0.006 0.000 1.057 47 I HN 0.493 nan 8.210 nan 0.000 0.413 48 G N -0.497 108.314 108.800 0.019 0.000 2.411 48 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.213 48 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.213 48 G C 1.527 176.452 174.900 0.041 0.000 1.166 48 G CA 0.372 45.487 45.100 0.025 0.000 0.802 48 G HN 0.336 nan 8.290 nan 0.000 0.533 49 Y N 0.075 120.300 120.300 -0.125 0.000 2.222 49 Y HA 0.291 4.841 4.550 -0.000 0.000 0.290 49 Y C 2.450 178.290 175.900 -0.100 0.000 1.123 49 Y CA 0.998 58.994 58.100 -0.174 0.000 1.120 49 Y CB -0.221 38.009 38.460 -0.384 0.000 1.060 49 Y HN -0.035 nan 8.280 nan 0.000 0.508 50 V N -0.223 119.596 119.914 -0.158 0.000 3.510 50 V HA -0.090 4.030 4.120 -0.000 0.000 0.270 50 V C 0.723 176.797 176.094 -0.033 0.000 1.201 50 V CA 1.345 63.551 62.300 -0.155 0.000 1.166 50 V CB -0.843 30.969 31.823 -0.017 0.000 0.825 50 V HN 0.748 nan 8.190 nan 0.000 0.484 51 C N -1.557 117.751 119.300 0.014 0.000 3.243 51 C HA 0.353 4.813 4.460 -0.000 0.000 0.286 51 C C 1.719 176.814 174.990 0.175 0.000 1.373 51 C CA 0.430 59.539 59.018 0.152 0.000 1.749 51 C CB -0.190 27.599 27.740 0.081 0.000 2.313 51 C HN 0.573 nan 8.230 nan 0.000 0.644 52 V N -3.079 116.875 119.914 0.067 0.000 3.177 52 V HA 0.229 4.349 4.120 -0.000 0.000 0.220 52 V C 1.648 177.745 176.094 0.005 0.000 1.395 52 V CA 0.495 62.833 62.300 0.063 0.000 1.317 52 V CB -0.937 30.903 31.823 0.027 0.000 1.148 52 V HN 0.248 nan 8.190 nan 0.000 0.499 53 Y N 3.125 123.316 120.300 -0.182 0.000 2.200 53 Y HA 0.006 4.555 4.550 -0.000 0.000 0.290 53 Y C 2.627 178.360 175.900 -0.278 0.000 1.137 53 Y CA 3.041 60.985 58.100 -0.259 0.000 1.163 53 Y CB -0.435 37.768 38.460 -0.429 0.000 0.988 53 Y HN 0.503 nan 8.280 nan 0.000 0.518 54 N N -0.439 118.150 118.700 -0.186 0.000 2.356 54 N HA 0.149 4.889 4.740 -0.000 0.000 0.178 54 N C 1.141 176.577 175.510 -0.123 0.000 1.075 54 N CA 0.866 53.815 53.050 -0.169 0.000 0.889 54 N CB -0.417 37.984 38.487 -0.145 0.000 0.999 54 N HN 0.361 nan 8.380 nan 0.000 0.464 55 K N -0.125 120.237 120.400 -0.063 0.000 3.156 55 K HA -0.107 4.213 4.320 -0.000 0.000 0.266 55 K C 1.363 177.847 176.600 -0.193 0.000 0.966 55 K CA 1.247 57.491 56.287 -0.072 0.000 0.719 55 K CB -2.832 29.551 32.500 -0.195 0.000 1.333 55 K HN 1.410 nan 8.250 nan 0.000 0.468 56 G N -0.551 108.242 108.800 -0.011 0.000 2.776 56 G HA2 0.188 4.148 3.960 -0.000 0.000 0.209 56 G HA3 0.188 4.148 3.960 -0.000 0.000 0.209 56 G C 1.109 176.010 174.900 0.002 0.000 1.145 56 G CA 1.045 46.133 45.100 -0.019 0.000 0.791 56 G HN 1.445 nan 8.290 nan 0.000 0.530 57 Y N -0.741 119.547 120.300 -0.020 0.000 2.490 57 Y HA 0.456 5.006 4.550 -0.000 0.000 0.281 57 Y C 0.981 176.828 175.900 -0.090 0.000 1.174 57 Y CA -0.812 57.270 58.100 -0.030 0.000 1.295 57 Y CB -0.129 38.368 38.460 0.061 0.000 1.062 57 Y HN 0.130 nan 8.280 nan 0.000 0.522 58 Q N 1.546 121.062 119.800 -0.473 0.000 2.214 58 Q HA 0.460 4.800 4.340 -0.000 0.000 0.251 58 Q C -0.517 175.382 176.000 -0.169 0.000 0.936 58 Q CA -0.035 55.552 55.803 -0.359 0.000 0.894 58 Q CB 1.297 29.766 28.738 -0.449 0.000 1.252 58 Q HN 0.540 nan 8.270 nan 0.000 0.448 59 D N 0.472 120.828 120.400 -0.073 0.000 2.210 59 D HA 0.554 5.194 4.640 -0.000 0.000 0.249 59 D C 0.041 176.398 176.300 0.094 0.000 1.078 59 D CA 0.061 54.071 54.000 0.017 0.000 0.875 59 D CB 1.004 41.839 40.800 0.060 0.000 1.175 59 D HN 0.669 nan 8.370 nan 0.000 0.440 60 T N -0.311 114.269 114.554 0.044 0.000 2.899 60 T HA 0.531 4.881 4.350 -0.000 0.000 0.284 60 T C -0.337 174.389 174.700 0.043 0.000 1.004 60 T CA -0.274 61.860 62.100 0.057 0.000 1.043 60 T CB 0.806 69.689 68.868 0.026 0.000 1.013 60 T HN 0.515 nan 8.240 nan 0.000 0.518 61 D N 0.540 120.986 120.400 0.076 0.000 2.931 61 D HA 0.393 5.033 4.640 -0.000 0.000 0.215 61 D C -0.039 176.395 176.300 0.224 0.000 1.297 61 D CA -0.180 53.849 54.000 0.049 0.000 0.892 61 D CB 1.342 42.039 40.800 -0.172 0.000 1.642 61 D HN 0.663 nan 8.370 nan 0.000 0.560 62 T N -0.456 114.199 114.554 0.168 0.000 2.882 62 T HA 0.549 4.899 4.350 -0.000 0.000 0.287 62 T C 0.404 175.189 174.700 0.142 0.000 1.014 62 T CA -0.666 61.546 62.100 0.187 0.000 1.049 62 T CB 0.970 69.900 68.868 0.103 0.000 1.001 62 T HN 0.113 nan 8.240 nan 0.000 0.525 63 V N 1.494 121.431 119.914 0.038 0.000 2.583 63 V HA 0.542 4.662 4.120 -0.000 0.000 0.287 63 V C 0.947 176.915 176.094 -0.211 0.000 1.051 63 V CA -0.611 61.518 62.300 -0.284 0.000 1.010 63 V CB 0.337 31.968 31.823 -0.321 0.000 0.988 63 V HN 1.045 nan 8.190 nan 0.000 0.478 64 L N 3.525 124.575 121.223 -0.289 0.000 2.265 64 L HA 0.836 5.176 4.340 -0.000 0.000 0.288 64 L C 0.314 177.037 176.870 -0.245 0.000 1.058 64 L CA 0.116 54.835 54.840 -0.202 0.000 0.809 64 L CB 0.755 42.715 42.059 -0.166 0.000 1.179 64 L HN 0.817 nan 8.230 nan 0.000 0.429 65 S N 1.325 116.930 115.700 -0.159 0.000 2.607 65 S HA 0.886 5.356 4.470 -0.000 0.000 0.303 65 S C -0.247 174.301 174.600 -0.088 0.000 1.086 65 S CA 0.129 58.243 58.200 -0.144 0.000 0.995 65 S CB 1.492 64.647 63.200 -0.076 0.000 1.084 65 S HN 1.605 nan 8.310 nan 0.000 0.507 66 S N 1.816 117.471 115.700 -0.075 0.000 2.592 66 S HA 0.626 5.096 4.470 -0.000 0.000 0.275 66 S C -1.087 173.511 174.600 -0.004 0.000 1.169 66 S CA -0.428 57.751 58.200 -0.036 0.000 0.958 66 S CB 0.702 63.871 63.200 -0.052 0.000 1.095 66 S HN 1.147 nan 8.310 nan 0.000 0.471 67 V N 1.685 121.616 119.914 0.027 0.000 3.113 67 V HA 0.989 5.109 4.120 -0.000 0.000 0.316 67 V C -0.581 175.541 176.094 0.047 0.000 1.125 67 V CA -0.583 61.750 62.300 0.056 0.000 1.026 67 V CB 1.755 33.633 31.823 0.091 0.000 1.080 67 V HN 0.793 nan 8.190 nan 0.000 0.444 68 T N 1.523 116.107 114.554 0.049 0.000 3.172 68 T HA 0.635 4.985 4.350 -0.000 0.000 0.320 68 T C -0.465 174.235 174.700 0.001 0.000 1.085 68 T CA -0.132 61.981 62.100 0.022 0.000 1.052 68 T CB 1.460 70.334 68.868 0.010 0.000 1.107 68 T HN 1.330 nan 8.240 nan 0.000 0.458 69 T N -1.080 113.448 114.554 -0.044 0.000 2.912 69 T HA 0.930 5.279 4.350 -0.000 0.000 0.288 69 T C -0.590 173.994 174.700 -0.194 0.000 1.030 69 T CA -0.948 61.055 62.100 -0.162 0.000 1.020 69 T CB 1.641 70.309 68.868 -0.333 0.000 1.056 69 T HN 0.796 nan 8.240 nan 0.000 0.480 70 K N 1.530 121.790 120.400 -0.233 0.000 2.652 70 K HA 0.659 4.979 4.320 -0.000 0.000 0.249 70 K C -0.792 175.658 176.600 -0.249 0.000 0.986 70 K CA -0.849 55.314 56.287 -0.206 0.000 0.867 70 K CB 1.245 33.673 32.500 -0.120 0.000 1.201 70 K HN 0.774 nan 8.250 nan 0.000 0.450 71 V N 1.984 121.722 119.914 -0.294 0.000 2.498 71 V HA 0.786 4.906 4.120 -0.000 0.000 0.279 71 V C 0.570 176.538 176.094 -0.210 0.000 1.048 71 V CA -0.343 61.791 62.300 -0.276 0.000 0.967 71 V CB 1.095 32.742 31.823 -0.294 0.000 0.988 71 V HN 1.003 nan 8.190 nan 0.000 0.473 72 K N 2.422 122.718 120.400 -0.173 0.000 2.345 72 K HA 0.905 5.224 4.320 -0.000 0.000 0.255 72 K C -0.079 176.447 176.600 -0.123 0.000 0.934 72 K CA -0.054 56.150 56.287 -0.138 0.000 0.801 72 K CB 1.815 34.269 32.500 -0.075 0.000 1.137 72 K HN 1.624 nan 8.250 nan 0.000 0.424 73 G N 0.225 108.930 108.800 -0.158 0.000 2.328 73 G HA2 0.523 4.483 3.960 -0.000 0.000 0.299 73 G HA3 0.523 4.483 3.960 -0.000 0.000 0.299 73 G C -1.364 173.559 174.900 0.038 0.000 1.435 73 G CA -0.011 45.121 45.100 0.054 0.000 0.865 73 G HN 1.611 nan 8.290 nan 0.000 0.601 74 I N -2.653 118.144 120.570 0.379 0.000 2.994 74 I HA 0.965 5.134 4.170 -0.000 0.000 0.306 74 I C -0.260 176.128 176.117 0.453 0.000 1.195 74 I CA -1.520 59.979 61.300 0.332 0.000 1.001 74 I CB 2.263 40.374 38.000 0.186 0.000 1.244 74 I HN 1.370 nan 8.210 nan 0.000 0.437 75 A N 3.616 126.671 122.820 0.392 0.000 2.486 75 A HA 0.799 5.119 4.320 -0.000 0.000 0.300 75 A C -1.518 176.232 177.584 0.275 0.000 1.048 75 A CA -0.549 51.660 52.037 0.288 0.000 0.696 75 A CB 1.866 21.049 19.000 0.305 0.000 1.278 75 A HN 0.779 nan 8.150 nan 0.000 0.405 76 L N 1.581 122.910 121.223 0.177 0.000 2.352 76 L HA 0.913 5.253 4.340 -0.000 0.000 0.269 76 L C 0.201 177.174 176.870 0.173 0.000 1.034 76 L CA 0.517 55.465 54.840 0.179 0.000 0.806 76 L CB 2.102 44.222 42.059 0.102 0.000 1.244 76 L HN 0.964 nan 8.230 nan 0.000 0.447 77 T N -0.293 114.383 114.554 0.204 0.000 3.143 77 T HA 0.437 4.787 4.350 -0.000 0.000 0.312 77 T C -0.734 174.040 174.700 0.124 0.000 0.986 77 T CA -0.781 61.412 62.100 0.156 0.000 1.024 77 T CB 0.511 69.508 68.868 0.215 0.000 1.030 77 T HN 0.498 nan 8.240 nan 0.000 0.448 78 N N 3.643 122.388 118.700 0.074 0.000 2.807 78 N HA 0.248 4.988 4.740 -0.000 0.000 0.259 78 N C 0.799 176.342 175.510 0.054 0.000 1.149 78 N CA -0.175 52.909 53.050 0.057 0.000 1.042 78 N CB 0.542 39.051 38.487 0.037 0.000 1.367 78 N HN 0.902 nan 8.380 nan 0.000 0.516 79 T N -1.916 112.682 114.554 0.073 0.000 2.724 79 T HA -0.004 4.346 4.350 -0.000 0.000 0.324 79 T C 1.684 176.410 174.700 0.043 0.000 1.071 79 T CA -0.237 61.903 62.100 0.065 0.000 1.061 79 T CB 0.492 69.413 68.868 0.088 0.000 0.990 79 T HN 0.387 nan 8.240 nan 0.000 0.543 80 S N 0.842 116.563 115.700 0.035 0.000 2.363 80 S HA -0.112 4.358 4.470 -0.000 0.000 0.218 80 S C 2.212 176.828 174.600 0.026 0.000 1.035 80 S CA 1.330 59.546 58.200 0.026 0.000 1.043 80 S CB -1.416 61.797 63.200 0.021 0.000 0.986 80 S HN 1.051 nan 8.310 nan 0.000 0.423 81 E N 0.646 120.864 120.200 0.030 0.000 2.251 81 E HA 0.398 4.748 4.350 -0.000 0.000 0.194 81 E C 1.896 178.513 176.600 0.029 0.000 0.964 81 E CA 0.610 57.026 56.400 0.026 0.000 0.868 81 E CB -0.863 28.852 29.700 0.025 0.000 0.828 81 E HN 0.448 nan 8.360 nan 0.000 0.481 82 L N 0.126 121.373 121.223 0.039 0.000 2.465 82 L HA 0.365 4.705 4.340 -0.000 0.000 0.224 82 L C 1.685 178.577 176.870 0.035 0.000 1.145 82 L CA 1.017 55.881 54.840 0.039 0.000 0.834 82 L CB -0.860 41.233 42.059 0.057 0.000 0.944 82 L HN 0.584 nan 8.230 nan 0.000 0.451 83 G N 0.358 109.181 108.800 0.038 0.000 2.804 83 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.230 83 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.230 83 G C -0.125 174.801 174.900 0.043 0.000 1.386 83 G CA -0.161 44.960 45.100 0.034 0.000 0.875 83 G HN 0.523 nan 8.290 nan 0.000 0.557 84 E N -0.166 120.057 120.200 0.038 0.000 2.568 84 E HA 0.281 4.631 4.350 -0.000 0.000 0.262 84 E C 0.472 177.098 176.600 0.042 0.000 0.961 84 E CA 0.517 56.944 56.400 0.046 0.000 0.945 84 E CB 0.683 30.404 29.700 0.035 0.000 0.924 84 E HN 0.741 nan 8.360 nan 0.000 0.467 85 R N 2.556 123.096 120.500 0.065 0.000 2.594 85 R HA 0.396 4.736 4.340 -0.000 0.000 0.265 85 R C -1.381 174.948 176.300 0.048 0.000 1.070 85 R CA -0.602 55.508 56.100 0.017 0.000 0.909 85 R CB 1.526 31.829 30.300 0.004 0.000 1.243 85 R HN 0.659 nan 8.270 nan 0.000 0.455 86 I N 2.807 123.338 120.570 -0.065 0.000 2.460 86 I HA 0.397 4.567 4.170 -0.000 0.000 0.298 86 I C -1.147 174.873 176.117 -0.163 0.000 0.989 86 I CA -0.741 60.571 61.300 0.020 0.000 1.173 86 I CB 1.558 39.583 38.000 0.041 0.000 1.338 86 I HN 0.624 nan 8.210 nan 0.000 0.456 87 W N 4.618 125.935 121.300 0.029 0.000 2.453 87 W HA 0.242 4.902 4.660 -0.000 0.000 0.310 87 W C -0.695 175.880 176.519 0.093 0.000 1.000 87 W CA -0.870 56.481 57.345 0.009 0.000 1.367 87 W CB 0.888 30.317 29.460 -0.053 0.000 1.269 87 W HN 0.328 nan 8.180 nan 0.000 0.418 88 D N 1.677 122.241 120.400 0.275 0.000 2.402 88 D HA 0.005 4.644 4.640 -0.000 0.000 0.235 88 D C 1.168 177.535 176.300 0.112 0.000 1.226 88 D CA -0.291 53.806 54.000 0.161 0.000 0.918 88 D CB 1.157 42.017 40.800 0.101 0.000 1.043 88 D HN 0.250 nan 8.370 nan 0.000 0.506 89 V N 3.047 122.949 119.914 -0.022 0.000 2.409 89 V HA -0.424 3.696 4.120 -0.000 0.000 0.261 89 V C 2.138 178.164 176.094 -0.113 0.000 1.099 89 V CA 2.745 64.920 62.300 -0.208 0.000 1.100 89 V CB -0.583 30.667 31.823 -0.956 0.000 0.677 89 V HN 0.716 nan 8.190 nan 0.000 0.460 90 A N -0.651 122.117 122.820 -0.087 0.000 1.837 90 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 90 A C 2.084 179.679 177.584 0.018 0.000 1.210 90 A CA 3.122 55.131 52.037 -0.046 0.000 0.632 90 A CB -1.450 17.528 19.000 -0.036 0.000 0.843 90 A HN 0.722 nan 8.150 nan 0.000 0.448 91 D N -3.553 116.879 120.400 0.054 0.000 2.259 91 D HA 0.063 4.703 4.640 -0.000 0.000 0.216 91 D C 1.911 178.286 176.300 0.124 0.000 0.961 91 D CA 1.057 55.090 54.000 0.054 0.000 0.878 91 D CB -0.377 40.429 40.800 0.009 0.000 1.009 91 D HN 0.408 nan 8.370 nan 0.000 0.490 92 Y N -0.099 120.256 120.300 0.091 0.000 2.490 92 Y HA 0.356 4.906 4.550 -0.000 0.000 0.285 92 Y C 1.929 178.006 175.900 0.295 0.000 1.117 92 Y CA -0.052 58.153 58.100 0.176 0.000 1.262 92 Y CB 0.221 38.773 38.460 0.154 0.000 1.043 92 Y HN 0.172 nan 8.280 nan 0.000 0.553 93 I N -0.443 120.371 120.570 0.407 0.000 3.645 93 I HA 0.002 4.172 4.170 -0.000 0.000 0.300 93 I C -0.076 176.181 176.117 0.232 0.000 1.260 93 I CA 0.540 62.016 61.300 0.294 0.000 1.365 93 I CB 0.424 38.508 38.000 0.141 0.000 1.077 93 I HN -0.135 nan 8.210 nan 0.000 0.439 94 I N 2.951 123.655 120.570 0.223 0.000 2.555 94 I HA 0.269 4.439 4.170 -0.000 0.000 0.275 94 I C -2.644 173.637 176.117 0.273 0.000 1.082 94 I CA -1.602 59.851 61.300 0.255 0.000 1.167 94 I CB 1.019 39.132 38.000 0.188 0.000 1.312 94 I HN -0.238 nan 8.210 nan 0.000 0.493 95 P HA 0.393 nan 4.420 nan 0.000 0.297 95 P C -2.453 175.043 177.300 0.327 0.000 1.342 95 P CA -1.339 61.918 63.100 0.262 0.000 0.801 95 P CB 1.149 32.955 31.700 0.177 0.000 0.920 96 P HA 0.373 nan 4.420 nan 0.000 0.349 96 P C -0.906 176.472 177.300 0.130 0.000 1.263 96 P CA -0.348 62.800 63.100 0.081 0.000 0.783 96 P CB 0.513 32.217 31.700 0.006 0.000 1.657 97 Q N -0.313 119.537 119.800 0.084 0.000 2.655 97 Q HA 0.482 4.822 4.340 -0.000 0.000 0.228 97 Q C 0.214 176.266 176.000 0.085 0.000 1.186 97 Q CA -0.162 55.696 55.803 0.091 0.000 1.004 97 Q CB -0.823 27.946 28.738 0.051 0.000 1.242 97 Q HN 0.444 nan 8.270 nan 0.000 0.558 98 E N 1.377 121.653 120.200 0.125 0.000 2.397 98 E HA 0.098 4.448 4.350 -0.000 0.000 0.254 98 E C 0.474 177.135 176.600 0.101 0.000 1.231 98 E CA 0.129 56.593 56.400 0.107 0.000 0.954 98 E CB 0.256 30.035 29.700 0.132 0.000 1.024 98 E HN 0.585 nan 8.360 nan 0.000 0.481 99 D N -0.326 120.122 120.400 0.081 0.000 2.036 99 D HA -0.005 4.635 4.640 -0.000 0.000 0.236 99 D C 1.914 178.269 176.300 0.092 0.000 0.976 99 D CA 1.476 55.516 54.000 0.067 0.000 0.918 99 D CB -1.220 39.608 40.800 0.047 0.000 1.094 99 D HN 0.600 nan 8.370 nan 0.000 0.459 100 G N 0.367 109.226 108.800 0.097 0.000 2.679 100 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.214 100 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.214 100 G C 0.722 175.747 174.900 0.209 0.000 1.315 100 G CA 1.302 46.477 45.100 0.125 0.000 0.836 100 G HN 0.453 nan 8.290 nan 0.000 0.580 101 S N 0.114 115.928 115.700 0.189 0.000 2.580 101 S HA 0.481 4.951 4.470 -0.000 0.000 0.266 101 S C -0.404 174.409 174.600 0.355 0.000 1.354 101 S CA 0.224 58.558 58.200 0.223 0.000 1.008 101 S CB 0.460 63.716 63.200 0.094 0.000 0.898 101 S HN 0.618 nan 8.310 nan 0.000 0.555 102 F N -1.247 118.821 119.950 0.196 0.000 2.668 102 F HA 0.765 5.292 4.527 -0.000 0.000 0.309 102 F C -1.473 174.550 175.800 0.372 0.000 1.117 102 F CA -1.661 56.481 58.000 0.237 0.000 0.951 102 F CB 1.168 40.265 39.000 0.162 0.000 1.323 102 F HN 0.443 nan 8.300 nan 0.000 0.451 103 F N 2.869 123.009 119.950 0.316 0.000 2.539 103 F HA 0.743 5.270 4.527 -0.000 0.000 0.328 103 F C -1.812 174.198 175.800 0.351 0.000 1.148 103 F CA -1.019 57.135 58.000 0.258 0.000 0.940 103 F CB 1.730 40.919 39.000 0.316 0.000 1.194 103 F HN 0.473 nan 8.300 nan 0.000 0.438 104 V N 7.434 127.138 119.914 -0.350 0.000 2.350 104 V HA 0.239 4.359 4.120 -0.000 0.000 0.276 104 V C -0.156 175.592 176.094 -0.576 0.000 1.028 104 V CA -0.771 61.408 62.300 -0.201 0.000 0.860 104 V CB 0.996 32.967 31.823 0.247 0.000 0.990 104 V HN 0.695 nan 8.190 nan 0.000 0.453 105 L N 5.998 126.994 121.223 -0.378 0.000 2.462 105 L HA 0.295 4.634 4.340 -0.000 0.000 0.272 105 L C 1.221 178.036 176.870 -0.091 0.000 1.166 105 L CA 1.369 56.078 54.840 -0.218 0.000 0.880 105 L CB 1.185 43.265 42.059 0.035 0.000 1.142 105 L HN 0.901 nan 8.230 nan 0.000 0.473 106 T N 0.365 114.870 114.554 -0.083 0.000 2.980 106 T HA 0.365 4.714 4.350 -0.000 0.000 0.252 106 T C 0.575 175.226 174.700 -0.081 0.000 0.962 106 T CA -0.271 61.805 62.100 -0.039 0.000 0.932 106 T CB 0.046 68.896 68.868 -0.031 0.000 1.188 106 T HN 0.461 nan 8.240 nan 0.000 0.500 107 N N 0.569 119.241 118.700 -0.046 0.000 2.610 107 N HA 0.734 5.474 4.740 -0.000 0.000 0.264 107 N C -1.777 173.775 175.510 0.070 0.000 1.348 107 N CA -0.798 52.227 53.050 -0.043 0.000 0.819 107 N CB 2.425 40.863 38.487 -0.082 0.000 1.521 107 N HN 0.530 nan 8.380 nan 0.000 0.497 108 M N -0.411 119.226 119.600 0.062 0.000 2.694 108 M HA 0.524 5.003 4.480 -0.000 0.000 0.276 108 M C -1.776 174.571 176.300 0.078 0.000 1.167 108 M CA -0.730 54.623 55.300 0.089 0.000 0.849 108 M CB 1.896 34.467 32.600 -0.047 0.000 1.705 108 M HN 0.255 nan 8.290 nan 0.000 0.504 109 I N 2.662 123.273 120.570 0.068 0.000 2.476 109 I HA 0.457 4.627 4.170 -0.000 0.000 0.281 109 I C -1.209 174.906 176.117 -0.003 0.000 1.040 109 I CA -0.489 60.837 61.300 0.045 0.000 1.094 109 I CB 1.785 39.832 38.000 0.078 0.000 1.219 109 I HN 0.628 nan 8.210 nan 0.000 0.450 110 I N 5.503 126.084 120.570 0.018 0.000 2.304 110 I HA 0.253 4.423 4.170 -0.000 0.000 0.291 110 I C 0.023 176.150 176.117 0.017 0.000 1.018 110 I CA -0.108 61.204 61.300 0.020 0.000 1.260 110 I CB 1.315 39.364 38.000 0.083 0.000 1.390 110 I HN 0.482 nan 8.210 nan 0.000 0.475 111 T N 4.365 118.913 114.554 -0.011 0.000 2.749 111 T HA 0.410 4.760 4.350 -0.000 0.000 0.287 111 T C 0.326 175.029 174.700 0.005 0.000 0.970 111 T CA -0.669 61.432 62.100 0.001 0.000 0.980 111 T CB 1.109 69.971 68.868 -0.012 0.000 0.924 111 T HN 0.688 nan 8.240 nan 0.000 0.456 112 T N 0.170 114.744 114.554 0.034 0.000 2.938 112 T HA 0.521 4.871 4.350 -0.000 0.000 0.285 112 T C 0.503 175.243 174.700 0.065 0.000 1.028 112 T CA -0.880 61.252 62.100 0.053 0.000 1.005 112 T CB 0.670 69.580 68.868 0.070 0.000 1.157 112 T HN 0.449 nan 8.240 nan 0.000 0.550 113 N N 0.297 119.052 118.700 0.091 0.000 2.721 113 N HA -0.193 4.546 4.740 -0.000 0.000 0.249 113 N C -0.394 175.192 175.510 0.126 0.000 1.072 113 N CA 0.635 53.750 53.050 0.108 0.000 0.710 113 N CB -1.226 37.313 38.487 0.086 0.000 0.993 113 N HN 0.746 nan 8.380 nan 0.000 0.547 114 Q N -0.085 119.789 119.800 0.123 0.000 2.327 114 Q HA 0.371 4.711 4.340 -0.000 0.000 0.254 114 Q C 0.266 176.505 176.000 0.398 0.000 0.952 114 Q CA 0.745 56.679 55.803 0.218 0.000 0.884 114 Q CB 0.925 29.746 28.738 0.138 0.000 1.224 114 Q HN 0.527 nan 8.270 nan 0.000 0.422 115 T N -1.346 113.479 114.554 0.452 0.000 2.894 115 T HA 0.222 4.572 4.350 -0.000 0.000 0.309 115 T C -0.650 174.121 174.700 0.118 0.000 1.208 115 T CA -1.151 61.172 62.100 0.372 0.000 1.016 115 T CB 1.451 70.434 68.868 0.191 0.000 1.192 115 T HN 0.315 nan 8.240 nan 0.000 0.491 116 Q N 1.537 121.213 119.800 -0.207 0.000 2.244 116 Q HA 0.490 4.830 4.340 -0.000 0.000 0.278 116 Q C -0.179 175.732 176.000 -0.148 0.000 1.093 116 Q CA 0.335 55.912 55.803 -0.376 0.000 0.916 116 Q CB 0.855 29.319 28.738 -0.457 0.000 1.159 116 Q HN 0.825 nan 8.270 nan 0.000 0.384 117 S N 2.214 117.848 115.700 -0.109 0.000 2.615 117 S HA 0.398 4.868 4.470 -0.000 0.000 0.268 117 S C -1.451 173.131 174.600 -0.030 0.000 1.146 117 S CA -0.839 57.334 58.200 -0.044 0.000 0.818 117 S CB 1.165 64.366 63.200 0.000 0.000 1.111 117 S HN 0.440 nan 8.310 nan 0.000 0.465 118 K N 0.911 121.303 120.400 -0.013 0.000 2.118 118 K HA 0.750 5.070 4.320 -0.000 0.000 0.267 118 K C -0.512 176.097 176.600 0.015 0.000 0.991 118 K CA -0.453 55.833 56.287 -0.002 0.000 0.916 118 K CB 1.021 33.521 32.500 -0.001 0.000 1.041 118 K HN 0.854 nan 8.250 nan 0.000 0.455 119 c N -1.837 116.778 118.600 0.024 0.000 3.216 119 c HA 0.643 5.212 4.570 -0.000 0.000 0.346 119 c C -0.686 173.435 174.090 0.052 0.000 1.384 119 c CA -1.460 54.892 56.329 0.037 0.000 1.208 119 c CB 0.235 42.773 42.510 0.047 0.000 1.483 119 c HN 0.875 nan 8.230 nan 0.000 0.453 120 A N 0.855 123.720 122.820 0.076 0.000 2.440 120 A HA 0.538 4.858 4.320 -0.000 0.000 0.251 120 A C 0.317 177.986 177.584 0.141 0.000 1.089 120 A CA 0.128 52.236 52.037 0.118 0.000 0.779 120 A CB 0.001 19.112 19.000 0.186 0.000 1.022 120 A HN 0.877 nan 8.150 nan 0.000 0.492 121 E N 0.925 121.177 120.200 0.087 0.000 2.435 121 E HA 0.016 4.366 4.350 -0.000 0.000 0.254 121 E C -0.231 176.379 176.600 0.017 0.000 1.289 121 E CA -0.296 56.132 56.400 0.047 0.000 0.983 121 E CB 0.289 29.990 29.700 0.002 0.000 1.010 121 E HN 0.698 nan 8.360 nan 0.000 0.509 122 N N 1.442 120.105 118.700 -0.062 0.000 2.529 122 N HA 0.193 4.933 4.740 -0.000 0.000 0.278 122 N C -2.496 172.814 175.510 -0.334 0.000 1.146 122 N CA -1.384 51.529 53.050 -0.229 0.000 0.980 122 N CB 0.523 38.942 38.487 -0.114 0.000 1.124 122 N HN 0.099 nan 8.380 nan 0.000 0.458 123 P HA 0.082 nan 4.420 nan 0.000 0.262 123 P C -0.738 176.440 177.300 -0.203 0.000 1.199 123 P CA 0.640 63.506 63.100 -0.390 0.000 0.763 123 P CB 0.439 31.869 31.700 -0.450 0.000 0.790 124 T N 4.518 118.991 114.554 -0.134 0.000 3.087 124 T HA 0.203 4.553 4.350 -0.000 0.000 0.351 124 T C -2.145 172.519 174.700 -0.061 0.000 1.520 124 T CA -0.842 61.208 62.100 -0.085 0.000 1.111 124 T CB 1.630 70.455 68.868 -0.072 0.000 1.353 124 T HN -0.007 nan 8.240 nan 0.000 0.481 125 P HA -0.155 nan 4.420 nan 0.000 0.217 125 P C 1.239 178.522 177.300 -0.029 0.000 1.151 125 P CA 1.422 64.502 63.100 -0.033 0.000 0.849 125 P CB 0.131 31.815 31.700 -0.026 0.000 0.787 126 A N -0.685 122.118 122.820 -0.029 0.000 2.016 126 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 126 A C 2.264 179.833 177.584 -0.026 0.000 1.162 126 A CA 1.732 53.754 52.037 -0.024 0.000 0.662 126 A CB -1.118 17.870 19.000 -0.021 0.000 0.812 126 A HN 0.343 nan 8.150 nan 0.000 0.450 127 S N -1.126 114.552 115.700 -0.036 0.000 2.470 127 S HA 0.039 4.509 4.470 -0.000 0.000 0.222 127 S C 0.912 175.489 174.600 -0.039 0.000 1.024 127 S CA 0.627 58.804 58.200 -0.038 0.000 0.931 127 S CB -0.756 62.413 63.200 -0.052 0.000 0.791 127 S HN 0.308 nan 8.310 nan 0.000 0.513 128 T N 3.221 117.749 114.554 -0.044 0.000 2.932 128 T HA 0.403 4.753 4.350 -0.000 0.000 0.312 128 T C 0.294 174.979 174.700 -0.026 0.000 1.071 128 T CA 0.239 62.316 62.100 -0.038 0.000 1.128 128 T CB 0.191 69.037 68.868 -0.037 0.000 0.984 128 T HN 0.792 nan 8.240 nan 0.000 0.549 129 c N 1.240 119.826 118.600 -0.024 0.000 2.888 129 c HA 0.739 5.309 4.570 -0.000 0.000 0.308 129 c C 1.549 175.625 174.090 -0.023 0.000 1.213 129 c CA -0.240 56.074 56.329 -0.024 0.000 1.461 129 c CB 0.972 43.461 42.510 -0.035 0.000 1.934 129 c HN 0.960 nan 8.230 nan 0.000 0.474 130 T N -0.511 114.033 114.554 -0.017 0.000 3.044 130 T HA 0.413 4.763 4.350 -0.000 0.000 0.255 130 T C 0.665 175.355 174.700 -0.017 0.000 1.073 130 T CA 1.032 63.126 62.100 -0.010 0.000 1.125 130 T CB -0.372 68.497 68.868 0.001 0.000 0.908 130 T HN 2.003 nan 8.240 nan 0.000 0.480 131 S N -0.527 115.156 115.700 -0.029 0.000 2.669 131 S HA 0.307 4.777 4.470 -0.000 0.000 0.266 131 S C -0.061 174.504 174.600 -0.058 0.000 1.149 131 S CA -0.630 57.545 58.200 -0.042 0.000 0.842 131 S CB 0.213 63.457 63.200 0.073 0.000 1.160 131 S HN 0.178 nan 8.310 nan 0.000 0.487 132 H N 0.485 119.559 119.070 0.007 0.000 2.492 132 H HA 0.053 4.609 4.556 -0.000 0.000 0.296 132 H C 2.539 177.869 175.328 0.004 0.000 1.095 132 H CA 2.254 58.305 56.048 0.006 0.000 1.281 132 H CB -0.499 29.266 29.762 0.005 0.000 1.374 132 H HN 0.723 nan 8.280 nan 0.000 0.545 133 R N 0.926 121.494 120.500 0.113 0.000 2.115 133 R HA -0.072 4.267 4.340 -0.000 0.000 0.226 133 R C 1.634 177.956 176.300 0.036 0.000 1.100 133 R CA 1.722 57.861 56.100 0.065 0.000 0.980 133 R CB -0.792 29.538 30.300 0.051 0.000 0.875 133 R HN 0.397 nan 8.270 nan 0.000 0.445 134 D N -0.427 119.986 120.400 0.021 0.000 2.149 134 D HA 0.026 4.666 4.640 -0.000 0.000 0.201 134 D C 0.378 176.680 176.300 0.004 0.000 0.972 134 D CA 0.652 54.656 54.000 0.007 0.000 0.835 134 D CB -0.445 40.353 40.800 -0.004 0.000 0.966 134 D HN 0.432 nan 8.370 nan 0.000 0.476 135 c N 1.910 120.512 118.600 0.004 0.000 2.540 135 c HA 0.576 5.145 4.570 -0.000 0.000 0.377 135 c C 0.820 174.919 174.090 0.015 0.000 1.274 135 c CA -0.849 55.482 56.329 0.003 0.000 1.718 135 c CB -1.205 41.301 42.510 -0.005 0.000 2.391 135 c HN 0.280 nan 8.230 nan 0.000 0.565 136 K N 1.993 122.399 120.400 0.010 0.000 2.211 136 K HA 0.744 5.063 4.320 -0.000 0.000 0.275 136 K C 0.340 176.946 176.600 0.009 0.000 1.024 136 K CA -0.356 55.938 56.287 0.011 0.000 0.887 136 K CB 0.330 32.835 32.500 0.007 0.000 1.084 136 K HN 0.951 nan 8.250 nan 0.000 0.463 137 R N 0.587 121.094 120.500 0.010 0.000 2.421 137 R HA 0.518 4.858 4.340 -0.000 0.000 0.305 137 R C 1.665 177.966 176.300 0.003 0.000 1.039 137 R CA 0.953 57.057 56.100 0.007 0.000 1.003 137 R CB -1.006 29.299 30.300 0.008 0.000 0.959 137 R HN 2.437 nan 8.270 nan 0.000 0.427 138 G N -0.893 107.907 108.800 0.001 0.000 2.527 138 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.218 138 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.218 138 G C 1.542 176.442 174.900 -0.000 0.000 1.177 138 G CA 1.095 46.195 45.100 -0.001 0.000 0.695 138 G HN 1.826 nan 8.290 nan 0.000 0.517 139 F N 1.135 121.085 119.950 0.001 0.000 2.149 139 F HA 0.358 4.885 4.527 -0.000 0.000 0.294 139 F C 2.780 178.580 175.800 -0.000 0.000 1.095 139 F CA 2.473 60.473 58.000 0.000 0.000 1.276 139 F CB -1.453 37.547 39.000 0.000 0.000 1.023 139 F HN 1.053 nan 8.300 nan 0.000 0.480 140 N N 1.010 119.710 118.700 -0.000 0.000 2.609 140 N HA 0.083 4.823 4.740 -0.000 0.000 0.190 140 N C 1.438 176.948 175.510 -0.001 0.000 1.157 140 N CA 2.074 55.123 53.050 -0.002 0.000 0.918 140 N CB -1.921 36.565 38.487 -0.002 0.000 0.978 140 N HN 0.770 nan 8.380 nan 0.000 0.448 141 D N 0.058 120.459 120.400 0.001 0.000 2.077 141 D HA 0.211 4.851 4.640 -0.000 0.000 0.197 141 D C 2.508 178.811 176.300 0.004 0.000 0.983 141 D CA 2.285 56.287 54.000 0.002 0.000 0.841 141 D CB -1.078 39.722 40.800 0.001 0.000 0.992 141 D HN 0.758 nan 8.370 nan 0.000 0.450 142 A N 0.472 123.294 122.820 0.003 0.000 1.969 142 A HA -0.110 4.210 4.320 -0.000 0.000 0.223 142 A C 2.599 180.186 177.584 0.005 0.000 1.218 142 A CA 4.192 56.232 52.037 0.005 0.000 0.667 142 A CB -1.309 17.692 19.000 0.002 0.000 0.826 142 A HN 0.872 nan 8.150 nan 0.000 0.472 143 R N -1.155 119.346 120.500 0.001 0.000 2.064 143 R HA 0.086 4.426 4.340 -0.000 0.000 0.228 143 R C 2.376 178.676 176.300 0.000 0.000 1.144 143 R CA 1.870 57.969 56.100 -0.001 0.000 0.932 143 R CB -2.010 28.287 30.300 -0.006 0.000 0.833 143 R HN 1.013 nan 8.270 nan 0.000 0.429 144 G N -0.340 108.461 108.800 0.002 0.000 3.424 144 G HA2 0.360 4.320 3.960 -0.000 0.000 0.263 144 G HA3 0.360 4.320 3.960 -0.000 0.000 0.263 144 G C 0.583 175.493 174.900 0.018 0.000 1.310 144 G CA 1.163 46.265 45.100 0.004 0.000 1.089 144 G HN 1.407 nan 8.290 nan 0.000 0.534 145 D N -1.762 118.651 120.400 0.023 0.000 2.705 145 D HA 0.372 5.012 4.640 -0.000 0.000 0.240 145 D C 0.839 177.171 176.300 0.053 0.000 1.137 145 D CA 1.051 55.075 54.000 0.040 0.000 0.677 145 D CB -1.410 39.416 40.800 0.043 0.000 1.049 145 D HN 1.746 nan 8.370 nan 0.000 0.427 146 G N -1.972 106.850 108.800 0.037 0.000 2.429 146 G HA2 0.630 4.590 3.960 -0.000 0.000 0.300 146 G HA3 0.630 4.590 3.960 -0.000 0.000 0.300 146 G C -0.776 174.131 174.900 0.013 0.000 1.598 146 G CA 0.209 45.328 45.100 0.030 0.000 0.863 146 G HN 1.122 nan 8.290 nan 0.000 0.614 147 V N 1.010 120.924 119.914 0.000 0.000 2.498 147 V HA 0.673 4.793 4.120 -0.000 0.000 0.279 147 V C 1.177 177.269 176.094 -0.003 0.000 1.048 147 V CA 0.019 62.317 62.300 -0.004 0.000 0.967 147 V CB 0.917 32.733 31.823 -0.012 0.000 0.988 147 V HN 1.206 nan 8.190 nan 0.000 0.473 148 R N 2.531 123.031 120.500 -0.000 0.000 2.347 148 R HA 0.529 4.869 4.340 -0.000 0.000 0.304 148 R C 0.290 176.591 176.300 0.002 0.000 1.072 148 R CA 0.286 56.387 56.100 0.002 0.000 0.980 148 R CB 0.619 30.921 30.300 0.002 0.000 0.986 148 R HN 0.825 nan 8.270 nan 0.000 0.448 149 T N 0.670 115.226 114.554 0.003 0.000 2.909 149 T HA 0.424 4.774 4.350 -0.000 0.000 0.286 149 T C 1.882 176.591 174.700 0.015 0.000 1.002 149 T CA 0.349 62.454 62.100 0.008 0.000 1.074 149 T CB 1.186 70.059 68.868 0.008 0.000 0.984 149 T HN 0.763 nan 8.240 nan 0.000 0.495 150 G N 3.387 112.201 108.800 0.023 0.000 2.517 150 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.222 150 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.222 150 G C 0.777 175.707 174.900 0.051 0.000 1.109 150 G CA 0.442 45.564 45.100 0.036 0.000 0.746 150 G HN 0.759 nan 8.290 nan 0.000 0.576 151 R N -0.552 119.982 120.500 0.056 0.000 2.537 151 R HA 0.306 4.646 4.340 -0.000 0.000 0.280 151 R C -0.334 175.943 176.300 -0.038 0.000 1.058 151 R CA -0.396 55.741 56.100 0.061 0.000 1.057 151 R CB 0.714 31.056 30.300 0.070 0.000 0.973 151 R HN 0.173 nan 8.270 nan 0.000 0.438 152 c N 5.083 123.572 118.600 -0.185 0.000 2.319 152 c HA 0.675 5.244 4.570 -0.000 0.000 0.335 152 c C 0.087 174.072 174.090 -0.174 0.000 1.274 152 c CA -0.347 55.863 56.329 -0.199 0.000 1.806 152 c CB -0.308 42.037 42.510 -0.275 0.000 2.329 152 c HN 0.660 nan 8.230 nan 0.000 0.524 153 V N 3.993 123.862 119.914 -0.075 0.000 3.074 153 V HA 0.821 4.941 4.120 -0.000 0.000 0.314 153 V C -0.056 176.038 176.094 0.000 0.000 1.117 153 V CA -0.441 61.837 62.300 -0.036 0.000 1.014 153 V CB 1.548 33.367 31.823 -0.006 0.000 1.057 153 V HN 0.981 nan 8.190 nan 0.000 0.438 154 S N 0.603 116.309 115.700 0.011 0.000 2.499 154 S HA 0.310 4.780 4.470 -0.000 0.000 0.275 154 S C 0.302 174.944 174.600 0.070 0.000 1.257 154 S CA -0.130 58.093 58.200 0.038 0.000 1.050 154 S CB 0.355 63.565 63.200 0.016 0.000 0.937 154 S HN 1.108 nan 8.310 nan 0.000 0.490 155 Y N 3.751 124.044 120.300 -0.011 0.000 2.439 155 Y HA 0.081 4.631 4.550 -0.000 0.000 0.292 155 Y C 0.804 176.704 175.900 -0.001 0.000 1.130 155 Y CA 1.133 59.230 58.100 -0.005 0.000 1.254 155 Y CB 0.059 38.517 38.460 -0.005 0.000 1.000 155 Y HN 1.008 nan 8.280 nan 0.000 0.554 156 S N -2.292 113.396 115.700 -0.021 0.000 2.694 156 S HA 0.578 5.048 4.470 -0.000 0.000 0.273 156 S C 0.628 175.226 174.600 -0.003 0.000 1.180 156 S CA -0.569 57.583 58.200 -0.079 0.000 0.864 156 S CB 0.419 63.583 63.200 -0.060 0.000 1.198 156 S HN 0.198 nan 8.310 nan 0.000 0.499 157 A N 1.247 124.062 122.820 -0.008 0.000 1.873 157 A HA 0.112 4.432 4.320 -0.000 0.000 0.215 157 A C 2.120 179.717 177.584 0.021 0.000 1.186 157 A CA 2.185 54.224 52.037 0.004 0.000 0.616 157 A CB -1.442 17.558 19.000 -0.001 0.000 0.823 157 A HN 0.913 nan 8.150 nan 0.000 0.442 158 S N -1.525 114.194 115.700 0.032 0.000 2.436 158 S HA 0.180 4.650 4.470 -0.000 0.000 0.228 158 S C 0.724 175.351 174.600 0.046 0.000 1.014 158 S CA 0.798 59.020 58.200 0.036 0.000 0.950 158 S CB -0.331 62.892 63.200 0.038 0.000 0.784 158 S HN 0.774 nan 8.310 nan 0.000 0.504 159 V N -2.733 117.225 119.914 0.074 0.000 3.102 159 V HA 1.001 5.120 4.120 -0.000 0.000 0.312 159 V C -0.745 175.404 176.094 0.092 0.000 1.135 159 V CA -0.998 61.349 62.300 0.079 0.000 1.022 159 V CB 1.456 33.335 31.823 0.094 0.000 1.056 159 V HN 0.052 nan 8.190 nan 0.000 0.436 160 K N -0.207 120.229 120.400 0.060 0.000 2.498 160 K HA 0.899 5.219 4.320 -0.000 0.000 0.254 160 K C -0.616 175.999 176.600 0.025 0.000 0.933 160 K CA -0.098 56.218 56.287 0.049 0.000 0.806 160 K CB 1.735 34.241 32.500 0.010 0.000 1.301 160 K HN 1.499 nan 8.250 nan 0.000 0.432 161 T N -0.317 114.256 114.554 0.031 0.000 2.821 161 T HA 0.456 4.806 4.350 -0.000 0.000 0.306 161 T C -0.784 173.917 174.700 0.001 0.000 1.313 161 T CA -0.283 61.818 62.100 0.003 0.000 1.012 161 T CB 1.033 69.892 68.868 -0.015 0.000 1.298 161 T HN 0.881 nan 8.240 nan 0.000 0.502 162 c N 3.084 121.678 118.600 -0.011 0.000 2.590 162 c HA 0.220 4.790 4.570 -0.000 0.000 0.411 162 c C 0.949 175.042 174.090 0.005 0.000 1.420 162 c CA -0.099 56.223 56.329 -0.011 0.000 1.643 162 c CB -1.133 41.371 42.510 -0.011 0.000 2.528 162 c HN 0.853 nan 8.230 nan 0.000 0.606 163 E N 2.247 122.448 120.200 0.001 0.000 2.360 163 E HA 0.418 4.768 4.350 -0.000 0.000 0.269 163 E C -0.499 176.108 176.600 0.011 0.000 1.022 163 E CA -0.219 56.188 56.400 0.012 0.000 0.887 163 E CB 0.695 30.399 29.700 0.007 0.000 0.990 163 E HN 0.636 nan 8.360 nan 0.000 0.426 164 V N 2.298 122.222 119.914 0.017 0.000 2.760 164 V HA 0.504 4.624 4.120 -0.000 0.000 0.309 164 V C -0.614 175.483 176.094 0.005 0.000 1.077 164 V CA -1.213 61.093 62.300 0.011 0.000 0.910 164 V CB 1.136 32.969 31.823 0.017 0.000 1.008 164 V HN 0.610 nan 8.190 nan 0.000 0.424 165 L N 2.345 123.562 121.223 -0.011 0.000 2.375 165 L HA 1.006 5.346 4.340 -0.000 0.000 0.271 165 L C 0.326 177.171 176.870 -0.042 0.000 1.107 165 L CA 0.453 55.273 54.840 -0.032 0.000 0.806 165 L CB 0.945 42.975 42.059 -0.048 0.000 1.146 165 L HN 1.252 nan 8.230 nan 0.000 0.447 166 S N 0.577 116.234 115.700 -0.071 0.000 2.631 166 S HA 0.350 4.820 4.470 -0.000 0.000 0.267 166 S C -2.165 172.384 174.600 -0.085 0.000 1.096 166 S CA -0.896 57.270 58.200 -0.057 0.000 0.911 166 S CB -0.463 62.761 63.200 0.040 0.000 1.175 166 S HN 0.622 nan 8.310 nan 0.000 0.478 167 W N 1.537 122.857 121.300 0.034 0.000 2.419 167 W HA 0.549 5.208 4.660 -0.000 0.000 0.312 167 W C 0.024 176.563 176.519 0.032 0.000 1.323 167 W CA -0.322 57.046 57.345 0.038 0.000 1.293 167 W CB 0.683 30.166 29.460 0.039 0.000 1.324 167 W HN 0.583 nan 8.180 nan 0.000 0.512 168 c N 5.725 124.482 118.600 0.263 0.000 2.507 168 c HA 0.522 5.092 4.570 -0.000 0.000 0.319 168 c C -1.897 172.286 174.090 0.155 0.000 1.208 168 c CA -1.754 54.673 56.329 0.163 0.000 1.619 168 c CB 1.687 44.254 42.510 0.096 0.000 2.230 168 c HN 0.351 nan 8.230 nan 0.000 0.492 169 P HA 0.185 nan 4.420 nan 0.000 0.274 169 P C -0.279 177.084 177.300 0.104 0.000 1.237 169 P CA -0.410 62.745 63.100 0.092 0.000 0.793 169 P CB 0.364 32.104 31.700 0.066 0.000 0.977 170 L N 1.046 122.329 121.223 0.101 0.000 2.483 170 L HA 0.017 4.357 4.340 -0.000 0.000 0.277 170 L C 1.054 177.971 176.870 0.078 0.000 1.248 170 L CA 0.617 55.516 54.840 0.099 0.000 0.825 170 L CB -0.633 41.488 42.059 0.104 0.000 1.096 170 L HN 0.572 nan 8.230 nan 0.000 0.512 171 E N 1.373 121.610 120.200 0.062 0.000 2.257 171 E HA 0.225 4.575 4.350 -0.000 0.000 0.278 171 E C -0.055 176.575 176.600 0.050 0.000 1.049 171 E CA -0.468 55.956 56.400 0.040 0.000 0.876 171 E CB 0.649 30.358 29.700 0.015 0.000 1.035 171 E HN 0.555 nan 8.360 nan 0.000 0.419 172 K N 4.563 124.994 120.400 0.052 0.000 2.469 172 K HA 0.077 4.397 4.320 -0.000 0.000 0.274 172 K C 0.127 176.755 176.600 0.047 0.000 0.983 172 K CA 0.183 56.508 56.287 0.062 0.000 0.974 172 K CB 0.057 32.592 32.500 0.057 0.000 0.913 172 K HN 0.588 nan 8.250 nan 0.000 0.493 173 I N 2.864 123.462 120.570 0.047 0.000 2.294 173 I HA 0.299 4.469 4.170 -0.000 0.000 0.295 173 I C 0.100 176.233 176.117 0.027 0.000 1.098 173 I CA -0.445 60.873 61.300 0.029 0.000 1.277 173 I CB 0.328 38.337 38.000 0.015 0.000 1.434 173 I HN 0.569 nan 8.210 nan 0.000 0.498 174 V N 1.013 120.943 119.914 0.026 0.000 3.147 174 V HA 0.713 4.833 4.120 -0.000 0.000 0.306 174 V C -0.447 175.651 176.094 0.008 0.000 1.209 174 V CA -0.714 61.596 62.300 0.016 0.000 1.023 174 V CB 1.518 33.351 31.823 0.017 0.000 1.059 174 V HN 0.571 nan 8.190 nan 0.000 0.435 175 D N 1.846 122.237 120.400 -0.015 0.000 2.264 175 D HA 0.760 5.400 4.640 -0.000 0.000 0.249 175 D C -2.562 173.688 176.300 -0.084 0.000 1.070 175 D CA -1.608 52.364 54.000 -0.047 0.000 0.912 175 D CB 0.938 41.705 40.800 -0.055 0.000 1.193 175 D HN 0.865 nan 8.370 nan 0.000 0.427 176 P HA 0.287 nan 4.420 nan 0.000 0.269 176 P C -2.467 174.724 177.300 -0.182 0.000 1.215 176 P CA -0.825 62.122 63.100 -0.255 0.000 0.780 176 P CB -0.173 31.124 31.700 -0.672 0.000 0.898 177 P HA 0.123 nan 4.420 nan 0.000 0.268 177 P C -0.386 176.848 177.300 -0.110 0.000 1.208 177 P CA 0.366 63.409 63.100 -0.096 0.000 0.777 177 P CB 0.342 31.998 31.700 -0.073 0.000 0.875 178 N N 1.687 120.339 118.700 -0.080 0.000 2.478 178 N HA 0.353 5.093 4.740 -0.000 0.000 0.291 178 N C -2.635 172.845 175.510 -0.050 0.000 1.090 178 N CA -1.557 51.449 53.050 -0.073 0.000 0.911 178 N CB 0.611 39.053 38.487 -0.076 0.000 1.546 178 N HN 0.145 nan 8.380 nan 0.000 0.500 179 P HA 0.376 nan 4.420 nan 0.000 0.272 179 P C -2.607 174.657 177.300 -0.060 0.000 1.254 179 P CA -0.692 62.380 63.100 -0.046 0.000 0.795 179 P CB -0.296 31.385 31.700 -0.032 0.000 1.022 180 P HA 0.041 nan 4.420 nan 0.000 0.271 180 P C 0.441 177.693 177.300 -0.080 0.000 1.218 180 P CA -0.150 62.902 63.100 -0.080 0.000 0.780 180 P CB 0.352 32.016 31.700 -0.061 0.000 0.901 181 L N 2.349 123.504 121.223 -0.113 0.000 2.005 181 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 181 L C 1.547 178.319 176.870 -0.163 0.000 1.072 181 L CA 1.826 56.586 54.840 -0.133 0.000 0.744 181 L CB -0.952 40.994 42.059 -0.188 0.000 0.895 181 L HN 0.384 nan 8.230 nan 0.000 0.433 182 L N 0.507 121.602 121.223 -0.213 0.000 2.919 182 L HA 0.154 4.494 4.340 -0.000 0.000 0.242 182 L C 1.786 178.620 176.870 -0.061 0.000 1.366 182 L CA 0.367 55.106 54.840 -0.167 0.000 1.212 182 L CB -1.628 40.316 42.059 -0.192 0.000 1.604 182 L HN 0.192 nan 8.230 nan 0.000 0.433 183 A N -0.541 122.243 122.820 -0.061 0.000 2.067 183 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 183 A C 1.663 179.173 177.584 -0.123 0.000 1.158 183 A CA 0.860 52.880 52.037 -0.029 0.000 0.661 183 A CB -0.134 18.848 19.000 -0.030 0.000 0.801 183 A HN 0.384 nan 8.150 nan 0.000 0.452 184 D N 0.251 120.538 120.400 -0.188 0.000 2.378 184 D HA 0.019 4.658 4.640 -0.000 0.000 0.222 184 D C 1.932 177.761 176.300 -0.784 0.000 0.980 184 D CA 0.941 54.739 54.000 -0.336 0.000 0.907 184 D CB -0.119 40.560 40.800 -0.201 0.000 0.899 184 D HN 0.479 nan 8.370 nan 0.000 0.527 185 A N 0.809 123.215 122.820 -0.691 0.000 2.019 185 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 185 A C 2.087 179.068 177.584 -1.005 0.000 1.164 185 A CA 1.322 52.803 52.037 -0.927 0.000 0.644 185 A CB -0.427 18.652 19.000 0.133 0.000 0.805 185 A HN 0.269 nan 8.150 nan 0.000 0.449 186 E N 0.058 119.597 120.200 -1.101 0.000 2.118 186 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 186 E C 0.964 177.109 176.600 -0.758 0.000 0.992 186 E CA 1.309 56.849 56.400 -1.432 0.000 0.804 186 E CB -0.114 29.072 29.700 -0.857 0.000 0.741 186 E HN 0.524 nan 8.360 nan 0.000 0.458 187 N N -0.292 118.048 118.700 -0.599 0.000 2.398 187 N HA 0.058 4.798 4.740 -0.000 0.000 0.188 187 N C -0.366 175.028 175.510 -0.195 0.000 1.122 187 N CA 0.159 53.003 53.050 -0.344 0.000 0.866 187 N CB 0.056 38.382 38.487 -0.268 0.000 0.970 187 N HN 0.109 nan 8.380 nan 0.000 0.462 188 F N -0.081 119.780 119.950 -0.149 0.000 2.472 188 F HA 0.146 4.673 4.527 -0.000 0.000 0.312 188 F C 1.390 177.134 175.800 -0.093 0.000 1.256 188 F CA -0.189 57.757 58.000 -0.090 0.000 1.275 188 F CB 0.695 39.666 39.000 -0.049 0.000 1.228 188 F HN -0.227 nan 8.300 nan 0.000 0.567 189 T N 0.696 115.339 114.554 0.149 0.000 2.993 189 T HA 0.435 4.785 4.350 -0.000 0.000 0.312 189 T C -1.863 172.815 174.700 -0.038 0.000 1.115 189 T CA -0.626 61.491 62.100 0.028 0.000 1.027 189 T CB 1.426 70.283 68.868 -0.018 0.000 1.116 189 T HN 0.441 nan 8.240 nan 0.000 0.464 190 V N 6.704 126.591 119.914 -0.046 0.000 2.409 190 V HA 0.730 4.850 4.120 -0.000 0.000 0.291 190 V C -0.481 175.580 176.094 -0.054 0.000 1.020 190 V CA -0.914 61.304 62.300 -0.136 0.000 0.848 190 V CB 1.201 32.870 31.823 -0.256 0.000 0.990 190 V HN 0.930 nan 8.190 nan 0.000 0.430 191 L N 8.368 129.530 121.223 -0.101 0.000 2.319 191 L HA 0.570 4.910 4.340 -0.000 0.000 0.280 191 L C -0.473 176.381 176.870 -0.026 0.000 1.099 191 L CA 0.588 55.393 54.840 -0.058 0.000 0.828 191 L CB 0.721 42.735 42.059 -0.076 0.000 1.150 191 L HN 0.604 nan 8.230 nan 0.000 0.442 192 I N 5.895 126.509 120.570 0.074 0.000 2.420 192 I HA 0.395 4.565 4.170 -0.000 0.000 0.282 192 I C -0.016 176.186 176.117 0.142 0.000 1.019 192 I CA -0.545 60.829 61.300 0.123 0.000 1.130 192 I CB 1.092 39.233 38.000 0.234 0.000 1.262 192 I HN 0.677 nan 8.210 nan 0.000 0.454 193 K N 4.645 125.104 120.400 0.097 0.000 2.213 193 K HA 0.488 4.808 4.320 -0.000 0.000 0.270 193 K C -0.813 175.859 176.600 0.120 0.000 1.002 193 K CA -0.688 55.662 56.287 0.104 0.000 0.868 193 K CB 1.398 33.931 32.500 0.054 0.000 1.093 193 K HN 0.784 nan 8.250 nan 0.000 0.454 194 N N 2.540 121.339 118.700 0.166 0.000 2.540 194 N HA 0.131 4.871 4.740 -0.000 0.000 0.275 194 N C -1.501 174.063 175.510 0.089 0.000 1.053 194 N CA -0.555 52.593 53.050 0.164 0.000 0.876 194 N CB 0.775 39.440 38.487 0.298 0.000 1.284 194 N HN 0.615 nan 8.380 nan 0.000 0.518 195 N N 3.801 122.484 118.700 -0.029 0.000 2.434 195 N HA 0.361 5.101 4.740 -0.000 0.000 0.272 195 N C -0.915 174.418 175.510 -0.295 0.000 1.040 195 N CA -0.251 52.711 53.050 -0.147 0.000 0.956 195 N CB 0.668 39.090 38.487 -0.109 0.000 1.108 195 N HN 0.543 nan 8.380 nan 0.000 0.481 196 I N -0.405 119.849 120.570 -0.527 0.000 3.042 196 I HA 0.713 4.883 4.170 -0.000 0.000 0.310 196 I C -0.544 175.199 176.117 -0.623 0.000 1.117 196 I CA -0.948 59.947 61.300 -0.675 0.000 1.003 196 I CB 2.069 39.364 38.000 -1.175 0.000 1.228 196 I HN 0.558 nan 8.210 nan 0.000 0.443 197 R N 2.272 122.427 120.500 -0.575 0.000 2.626 197 R HA 0.518 4.858 4.340 -0.000 0.000 0.274 197 R C -2.204 173.828 176.300 -0.445 0.000 1.031 197 R CA -0.658 55.181 56.100 -0.434 0.000 0.898 197 R CB 1.597 31.744 30.300 -0.256 0.000 1.222 197 R HN 0.734 nan 8.270 nan 0.000 0.455 198 Y N 4.422 124.716 120.300 -0.009 0.000 2.417 198 Y HA 0.304 4.854 4.550 -0.000 0.000 0.336 198 Y C -1.704 174.192 175.900 -0.007 0.000 0.961 198 Y CA -2.080 56.049 58.100 0.049 0.000 1.215 198 Y CB 1.725 40.340 38.460 0.259 0.000 1.120 198 Y HN 0.560 nan 8.280 nan 0.000 0.499 199 P HA -0.268 nan 4.420 nan 0.000 0.214 199 P C 1.818 179.089 177.300 -0.048 0.000 1.163 199 P CA 2.659 65.749 63.100 -0.017 0.000 0.889 199 P CB 0.340 32.011 31.700 -0.049 0.000 0.790 200 K N -0.525 119.764 120.400 -0.185 0.000 2.020 200 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 200 K C 1.636 178.093 176.600 -0.237 0.000 1.050 200 K CA 2.036 58.116 56.287 -0.344 0.000 0.929 200 K CB -2.167 29.912 32.500 -0.702 0.000 0.714 200 K HN 0.150 nan 8.250 nan 0.000 0.443 201 F N 0.834 120.849 119.950 0.109 0.000 2.731 201 F HA 0.241 4.768 4.527 -0.000 0.000 0.304 201 F C 0.896 176.793 175.800 0.161 0.000 1.133 201 F CA -0.954 57.108 58.000 0.103 0.000 1.380 201 F CB -1.123 37.913 39.000 0.060 0.000 1.079 201 F HN 0.336 nan 8.300 nan 0.000 0.550 202 N N 1.445 120.291 118.700 0.244 0.000 2.698 202 N HA -0.313 4.427 4.740 -0.000 0.000 0.258 202 N C -0.899 174.777 175.510 0.276 0.000 0.978 202 N CA 0.464 53.629 53.050 0.191 0.000 0.777 202 N CB -1.218 37.349 38.487 0.134 0.000 0.907 202 N HN 0.332 nan 8.380 nan 0.000 0.543 203 F N 1.002 121.056 119.950 0.173 0.000 2.556 203 F HA 0.584 5.111 4.527 -0.000 0.000 0.314 203 F C -0.752 175.134 175.800 0.144 0.000 1.106 203 F CA -0.922 57.181 58.000 0.172 0.000 0.911 203 F CB 1.223 40.360 39.000 0.229 0.000 1.190 203 F HN 0.256 nan 8.300 nan 0.000 0.448 204 N N 4.490 122.616 118.700 -0.956 0.000 2.494 204 N HA 0.505 5.245 4.740 -0.000 0.000 0.270 204 N C -2.183 172.809 175.510 -0.863 0.000 1.285 204 N CA -1.112 51.424 53.050 -0.857 0.000 0.812 204 N CB 3.270 41.512 38.487 -0.409 0.000 1.557 204 N HN 0.707 nan 8.380 nan 0.000 0.487 205 K N 0.240 120.269 120.400 -0.618 0.000 2.615 205 K HA 0.406 4.726 4.320 -0.000 0.000 0.291 205 K C -1.670 174.774 176.600 -0.259 0.000 1.017 205 K CA -0.665 55.423 56.287 -0.332 0.000 0.882 205 K CB 2.533 34.947 32.500 -0.145 0.000 1.522 205 K HN 0.662 nan 8.250 nan 0.000 0.412 206 R N 1.267 121.759 120.500 -0.013 0.000 2.750 206 R HA 0.230 4.570 4.340 -0.000 0.000 0.281 206 R C 0.587 177.085 176.300 0.330 0.000 0.972 206 R CA -0.892 55.263 56.100 0.091 0.000 0.912 206 R CB 1.127 31.456 30.300 0.047 0.000 1.187 206 R HN 0.758 nan 8.270 nan 0.000 0.464 207 N N 2.133 121.091 118.700 0.430 0.000 2.573 207 N HA -0.086 4.653 4.740 -0.000 0.000 0.187 207 N C 0.139 175.813 175.510 0.273 0.000 1.107 207 N CA 0.885 54.191 53.050 0.427 0.000 0.918 207 N CB 0.043 38.794 38.487 0.440 0.000 0.966 207 N HN 0.542 nan 8.380 nan 0.000 0.448 208 I N 1.721 122.415 120.570 0.206 0.000 2.282 208 I HA 0.147 4.317 4.170 -0.000 0.000 0.290 208 I C -0.241 175.957 176.117 0.135 0.000 1.090 208 I CA -0.946 60.444 61.300 0.150 0.000 1.231 208 I CB 0.511 38.576 38.000 0.109 0.000 1.434 208 I HN -0.180 nan 8.210 nan 0.000 0.487 209 L N 9.059 130.362 121.223 0.134 0.000 2.483 209 L HA 0.121 4.461 4.340 -0.000 0.000 0.276 209 L C -1.181 175.736 176.870 0.077 0.000 1.213 209 L CA -0.754 54.150 54.840 0.107 0.000 0.843 209 L CB -0.310 41.802 42.059 0.089 0.000 1.107 209 L HN 0.334 nan 8.230 nan 0.000 0.487 210 P HA -0.053 nan 4.420 nan 0.000 0.223 210 P C 0.502 177.819 177.300 0.028 0.000 1.151 210 P CA 1.201 64.329 63.100 0.045 0.000 0.787 210 P CB -0.049 31.677 31.700 0.043 0.000 0.788 211 N N 0.467 119.177 118.700 0.016 0.000 2.878 211 N HA 0.235 4.975 4.740 -0.000 0.000 0.282 211 N C 0.068 175.567 175.510 -0.019 0.000 1.284 211 N CA 0.116 53.160 53.050 -0.010 0.000 1.053 211 N CB -1.194 37.275 38.487 -0.030 0.000 1.382 211 N HN 0.123 nan 8.380 nan 0.000 0.529 212 I N 0.304 120.881 120.570 0.012 0.000 2.512 212 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 212 I C -1.055 175.100 176.117 0.063 0.000 1.069 212 I CA -1.139 60.181 61.300 0.033 0.000 1.056 212 I CB 1.790 39.855 38.000 0.108 0.000 1.229 212 I HN 0.222 nan 8.210 nan 0.000 0.429 213 N N 3.739 122.475 118.700 0.061 0.000 2.441 213 N HA 0.049 4.789 4.740 -0.000 0.000 0.251 213 N C 0.779 176.368 175.510 0.132 0.000 1.242 213 N CA 0.052 53.154 53.050 0.086 0.000 0.898 213 N CB 0.947 39.485 38.487 0.085 0.000 1.100 213 N HN 0.528 nan 8.380 nan 0.000 0.443 214 S N 0.547 116.298 115.700 0.084 0.000 2.395 214 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 214 S C 1.878 176.515 174.600 0.063 0.000 1.027 214 S CA 0.399 58.638 58.200 0.065 0.000 0.965 214 S CB -0.024 63.199 63.200 0.039 0.000 0.812 214 S HN 0.546 nan 8.310 nan 0.000 0.482 215 S N 0.588 116.330 115.700 0.070 0.000 2.419 215 S HA -0.078 4.392 4.470 -0.000 0.000 0.233 215 S C 1.446 176.109 174.600 0.104 0.000 1.016 215 S CA 0.798 59.038 58.200 0.067 0.000 0.974 215 S CB -0.359 62.876 63.200 0.058 0.000 0.786 215 S HN 0.673 nan 8.310 nan 0.000 0.492 216 Y N 1.963 122.267 120.300 0.007 0.000 2.145 216 Y HA -0.066 4.483 4.550 -0.000 0.000 0.286 216 Y C 1.641 177.544 175.900 0.004 0.000 1.145 216 Y CA 1.367 59.471 58.100 0.006 0.000 1.148 216 Y CB -0.158 38.300 38.460 -0.004 0.000 0.981 216 Y HN 0.143 nan 8.280 nan 0.000 0.507 217 L N -0.541 120.594 121.223 -0.147 0.000 2.551 217 L HA -0.120 4.220 4.340 -0.000 0.000 0.228 217 L C 2.263 179.041 176.870 -0.154 0.000 1.153 217 L CA 0.956 55.651 54.840 -0.241 0.000 0.851 217 L CB -0.706 41.295 42.059 -0.096 0.000 0.959 217 L HN 0.232 nan 8.230 nan 0.000 0.451 218 T N -1.492 113.018 114.554 -0.073 0.000 2.915 218 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 218 T C 1.381 176.095 174.700 0.023 0.000 1.071 218 T CA 1.653 63.742 62.100 -0.017 0.000 1.132 218 T CB -0.047 68.832 68.868 0.019 0.000 0.878 218 T HN 0.523 nan 8.240 nan 0.000 0.479 219 H N -1.382 117.600 119.070 -0.147 0.000 3.770 219 H HA 0.285 4.841 4.556 -0.000 0.000 0.264 219 H C 0.629 175.846 175.328 -0.186 0.000 1.164 219 H CA -0.417 55.553 56.048 -0.130 0.000 1.158 219 H CB -0.328 29.389 29.762 -0.075 0.000 1.653 219 H HN 0.468 nan 8.280 nan 0.000 0.795 220 c N 0.628 119.016 118.600 -0.353 0.000 2.745 220 c HA 0.632 5.202 4.570 -0.000 0.000 0.387 220 c C 0.260 174.121 174.090 -0.382 0.000 1.312 220 c CA -0.332 55.718 56.329 -0.465 0.000 2.204 220 c CB 0.429 42.326 42.510 -1.023 0.000 2.686 220 c HN 0.197 nan 8.230 nan 0.000 0.705 221 V N 2.790 122.529 119.914 -0.291 0.000 2.752 221 V HA 0.301 4.421 4.120 -0.000 0.000 0.302 221 V C -0.268 175.731 176.094 -0.158 0.000 1.133 221 V CA -0.354 61.811 62.300 -0.224 0.000 0.919 221 V CB 1.299 33.006 31.823 -0.193 0.000 1.026 221 V HN 0.974 nan 8.190 nan 0.000 0.429 222 F N 4.489 124.233 119.950 -0.343 0.000 2.642 222 F HA 0.393 4.920 4.527 -0.000 0.000 0.371 222 F C 0.668 176.393 175.800 -0.124 0.000 1.120 222 F CA 1.439 59.252 58.000 -0.311 0.000 1.331 222 F CB 0.645 39.282 39.000 -0.606 0.000 1.044 222 F HN 0.687 nan 8.300 nan 0.000 0.594 223 S N 4.910 119.991 115.700 -1.032 0.000 2.570 223 S HA 0.308 4.777 4.470 -0.000 0.000 0.286 223 S C 0.141 174.238 174.600 -0.838 0.000 1.143 223 S CA -1.074 56.702 58.200 -0.706 0.000 0.921 223 S CB 1.629 64.650 63.200 -0.297 0.000 1.108 223 S HN 0.847 nan 8.310 nan 0.000 0.456 224 R N 2.074 122.251 120.500 -0.539 0.000 2.103 224 R HA -0.026 4.314 4.340 -0.000 0.000 0.242 224 R C 2.215 178.406 176.300 -0.181 0.000 1.142 224 R CA 2.762 58.703 56.100 -0.265 0.000 0.960 224 R CB -1.150 29.147 30.300 -0.005 0.000 0.858 224 R HN 0.869 nan 8.270 nan 0.000 0.439 225 K N -0.558 119.751 120.400 -0.150 0.000 1.975 225 K HA -0.077 4.242 4.320 -0.000 0.000 0.217 225 K C 2.247 178.784 176.600 -0.105 0.000 1.037 225 K CA 1.968 58.198 56.287 -0.095 0.000 0.971 225 K CB -1.934 30.524 32.500 -0.070 0.000 0.749 225 K HN 0.593 nan 8.250 nan 0.000 0.444 226 T N -0.495 113.992 114.554 -0.112 0.000 2.612 226 T HA -0.082 4.267 4.350 -0.000 0.000 0.259 226 T C 0.341 174.989 174.700 -0.087 0.000 1.065 226 T CA 1.262 63.312 62.100 -0.083 0.000 1.167 226 T CB -0.325 68.505 68.868 -0.063 0.000 0.863 226 T HN 0.468 nan 8.240 nan 0.000 0.407 227 D N 2.868 123.192 120.400 -0.127 0.000 2.493 227 D HA 0.310 4.950 4.640 -0.000 0.000 0.235 227 D C -2.192 173.983 176.300 -0.208 0.000 1.117 227 D CA -1.744 52.212 54.000 -0.074 0.000 0.930 227 D CB 1.617 42.425 40.800 0.012 0.000 1.010 227 D HN 0.313 nan 8.370 nan 0.000 0.514 228 P HA 0.047 nan 4.420 nan 0.000 0.235 228 P C 0.484 177.889 177.300 0.176 0.000 1.177 228 P CA 0.452 63.508 63.100 -0.074 0.000 0.785 228 P CB 0.675 32.381 31.700 0.010 0.000 0.885 229 D N -1.616 118.869 120.400 0.142 0.000 2.368 229 D HA 0.041 4.681 4.640 -0.000 0.000 0.218 229 D C -0.168 176.240 176.300 0.180 0.000 1.112 229 D CA 0.026 54.140 54.000 0.190 0.000 0.834 229 D CB -0.282 40.602 40.800 0.141 0.000 0.953 229 D HN 0.082 nan 8.370 nan 0.000 0.505 230 c N 2.872 121.540 118.600 0.113 0.000 2.256 230 c HA 0.284 4.854 4.570 -0.000 0.000 0.333 230 c C -1.463 172.442 174.090 -0.310 0.000 1.183 230 c CA -1.753 54.534 56.329 -0.070 0.000 1.692 230 c CB 0.215 42.629 42.510 -0.161 0.000 2.274 230 c HN 0.051 nan 8.230 nan 0.000 0.509 231 P HA 0.109 nan 4.420 nan 0.000 0.245 231 P C -0.097 176.893 177.300 -0.516 0.000 1.212 231 P CA 0.865 63.721 63.100 -0.406 0.000 0.774 231 P CB -0.269 31.397 31.700 -0.057 0.000 0.999 232 I N 0.260 120.531 120.570 -0.498 0.000 2.291 232 I HA 0.223 4.393 4.170 -0.000 0.000 0.290 232 I C -0.107 175.781 176.117 -0.381 0.000 1.050 232 I CA -0.706 60.399 61.300 -0.324 0.000 1.245 232 I CB -0.038 37.821 38.000 -0.236 0.000 1.405 232 I HN -0.237 nan 8.210 nan 0.000 0.478 233 F N 4.921 124.824 119.950 -0.078 0.000 2.404 233 F HA 0.466 4.993 4.527 -0.000 0.000 0.339 233 F C 0.852 176.627 175.800 -0.042 0.000 1.105 233 F CA -0.713 57.262 58.000 -0.042 0.000 1.087 233 F CB 0.916 39.871 39.000 -0.074 0.000 1.143 233 F HN 0.416 nan 8.300 nan 0.000 0.491 234 R N 3.463 124.045 120.500 0.137 0.000 2.438 234 R HA 0.261 4.601 4.340 -0.000 0.000 0.287 234 R C 0.800 177.135 176.300 0.059 0.000 1.077 234 R CA -0.343 55.786 56.100 0.049 0.000 1.034 234 R CB 0.578 30.874 30.300 -0.007 0.000 0.993 234 R HN 0.905 nan 8.270 nan 0.000 0.459 235 L N 3.872 125.112 121.223 0.027 0.000 1.989 235 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 235 L C 2.341 179.295 176.870 0.140 0.000 1.071 235 L CA 1.880 56.780 54.840 0.100 0.000 0.749 235 L CB -0.835 41.313 42.059 0.148 0.000 0.890 235 L HN 1.005 nan 8.230 nan 0.000 0.431 236 G N 0.058 108.794 108.800 -0.107 0.000 2.513 236 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.219 236 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.219 236 G C 1.041 175.961 174.900 0.034 0.000 1.160 236 G CA 1.314 46.379 45.100 -0.058 0.000 0.767 236 G HN 0.370 nan 8.290 nan 0.000 0.571 237 D N 0.413 120.810 120.400 -0.005 0.000 2.182 237 D HA -0.079 4.561 4.640 -0.000 0.000 0.201 237 D C 2.435 178.655 176.300 -0.132 0.000 0.986 237 D CA 0.407 54.390 54.000 -0.028 0.000 0.847 237 D CB -0.204 40.609 40.800 0.021 0.000 0.942 237 D HN 0.406 nan 8.370 nan 0.000 0.467 238 I N 0.211 120.724 120.570 -0.096 0.000 2.142 238 I HA -0.228 3.941 4.170 -0.000 0.000 0.240 238 I C 2.279 178.356 176.117 -0.066 0.000 1.078 238 I CA 0.747 61.900 61.300 -0.245 0.000 1.343 238 I CB -0.124 37.990 38.000 0.191 0.000 1.046 238 I HN -0.075 nan 8.210 nan 0.000 0.405 239 V N 0.930 120.935 119.914 0.151 0.000 2.358 239 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 239 V C 2.537 178.671 176.094 0.066 0.000 1.047 239 V CA 2.088 64.476 62.300 0.147 0.000 1.035 239 V CB -1.397 30.576 31.823 0.250 0.000 0.658 239 V HN 0.574 nan 8.190 nan 0.000 0.452 240 G N -0.190 108.637 108.800 0.046 0.000 2.587 240 G HA2 -0.378 3.581 3.960 -0.000 0.000 0.217 240 G HA3 -0.378 3.581 3.960 -0.000 0.000 0.217 240 G C 1.418 176.312 174.900 -0.009 0.000 1.240 240 G CA 1.164 46.274 45.100 0.017 0.000 0.794 240 G HN 0.525 nan 8.290 nan 0.000 0.580 241 E N 0.705 120.860 120.200 -0.076 0.000 2.208 241 E HA -0.145 4.205 4.350 -0.000 0.000 0.202 241 E C 2.300 178.916 176.600 0.026 0.000 1.014 241 E CA 1.480 57.838 56.400 -0.070 0.000 0.819 241 E CB -0.436 29.094 29.700 -0.283 0.000 0.735 241 E HN 0.384 nan 8.360 nan 0.000 0.469 242 A N 0.044 122.889 122.820 0.042 0.000 2.259 242 A HA 0.033 4.353 4.320 -0.000 0.000 0.208 242 A C -0.074 177.549 177.584 0.065 0.000 1.201 242 A CA 0.591 52.691 52.037 0.104 0.000 0.824 242 A CB -0.052 19.027 19.000 0.130 0.000 0.838 242 A HN 0.235 nan 8.150 nan 0.000 0.485 243 E N 0.061 120.288 120.200 0.046 0.000 2.358 243 E HA -0.130 4.220 4.350 -0.000 0.000 0.246 243 E C -0.429 176.187 176.600 0.027 0.000 1.127 243 E CA 1.069 57.490 56.400 0.035 0.000 0.726 243 E CB -1.600 28.122 29.700 0.038 0.000 1.272 243 E HN 0.799 nan 8.360 nan 0.000 0.390 244 E N -0.095 120.121 120.200 0.027 0.000 2.446 244 E HA 0.535 4.885 4.350 -0.000 0.000 0.269 244 E C -0.748 175.869 176.600 0.029 0.000 0.977 244 E CA -0.717 55.693 56.400 0.017 0.000 0.854 244 E CB 1.309 31.012 29.700 0.005 0.000 1.545 244 E HN 0.025 nan 8.360 nan 0.000 0.448 245 D N -0.076 120.336 120.400 0.020 0.000 2.620 245 D HA 0.197 4.837 4.640 -0.000 0.000 0.252 245 D C -0.013 176.324 176.300 0.062 0.000 1.207 245 D CA -0.508 53.521 54.000 0.048 0.000 0.884 245 D CB 0.521 41.338 40.800 0.028 0.000 1.262 245 D HN 0.313 nan 8.370 nan 0.000 0.552 246 F N 2.587 122.528 119.950 -0.015 0.000 2.120 246 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 246 F C 1.921 177.703 175.800 -0.029 0.000 1.095 246 F CA 1.583 59.575 58.000 -0.013 0.000 1.249 246 F CB 0.407 39.403 39.000 -0.006 0.000 0.995 246 F HN 0.437 nan 8.300 nan 0.000 0.480 247 Q N 0.346 120.269 119.800 0.205 0.000 2.172 247 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 247 Q C 2.376 178.374 176.000 -0.004 0.000 0.964 247 Q CA 1.811 57.680 55.803 0.109 0.000 0.855 247 Q CB -0.505 28.282 28.738 0.081 0.000 0.918 247 Q HN 0.725 nan 8.270 nan 0.000 0.444 248 I N -3.308 117.249 120.570 -0.022 0.000 2.406 248 I HA -0.115 4.055 4.170 -0.000 0.000 0.249 248 I C 2.477 178.540 176.117 -0.090 0.000 1.122 248 I CA 0.834 62.105 61.300 -0.050 0.000 1.431 248 I CB -0.374 37.605 38.000 -0.035 0.000 1.087 248 I HN -0.004 nan 8.210 nan 0.000 0.424 249 M N 1.936 121.460 119.600 -0.128 0.000 2.059 249 M HA -0.107 4.373 4.480 -0.000 0.000 0.259 249 M C 2.425 178.593 176.300 -0.218 0.000 1.072 249 M CA 2.221 57.412 55.300 -0.181 0.000 1.117 249 M CB -0.201 32.248 32.600 -0.252 0.000 1.320 249 M HN 0.417 nan 8.290 nan 0.000 0.408 250 A N -0.662 121.963 122.820 -0.325 0.000 2.272 250 A HA -0.110 4.210 4.320 -0.000 0.000 0.213 250 A C 1.986 179.476 177.584 -0.158 0.000 1.183 250 A CA 1.438 53.294 52.037 -0.302 0.000 0.719 250 A CB -1.076 17.726 19.000 -0.331 0.000 0.771 250 A HN 0.518 nan 8.150 nan 0.000 0.484 251 V N -1.072 118.752 119.914 -0.150 0.000 2.500 251 V HA 0.050 4.170 4.120 -0.000 0.000 0.243 251 V C 2.112 178.050 176.094 -0.261 0.000 1.039 251 V CA 2.133 64.326 62.300 -0.177 0.000 1.053 251 V CB -0.255 31.476 31.823 -0.154 0.000 0.695 251 V HN 0.612 nan 8.190 nan 0.000 0.463 252 R N -0.789 119.606 120.500 -0.175 0.000 2.404 252 R HA 0.416 4.755 4.340 -0.000 0.000 0.237 252 R C 0.640 177.009 176.300 0.116 0.000 0.907 252 R CA 0.786 56.808 56.100 -0.130 0.000 1.063 252 R CB 0.807 31.047 30.300 -0.099 0.000 1.134 252 R HN 0.685 nan 8.270 nan 0.000 0.529 253 G N -1.052 107.778 108.800 0.051 0.000 2.707 253 G HA2 0.190 4.150 3.960 -0.000 0.000 0.686 253 G HA3 0.190 4.150 3.960 -0.000 0.000 0.686 253 G C -0.287 174.642 174.900 0.049 0.000 1.315 253 G CA -0.734 44.426 45.100 0.099 0.000 0.832 253 G HN 0.574 nan 8.290 nan 0.000 0.573 254 G N -2.264 106.546 108.800 0.017 0.000 2.430 254 G HA2 0.903 4.863 3.960 -0.000 0.000 0.300 254 G HA3 0.903 4.863 3.960 -0.000 0.000 0.300 254 G C -0.734 174.036 174.900 -0.216 0.000 1.330 254 G CA 0.667 45.733 45.100 -0.056 0.000 0.813 254 G HN 2.364 nan 8.290 nan 0.000 0.487 255 V N -2.635 117.132 119.914 -0.245 0.000 2.525 255 V HA 0.829 4.949 4.120 -0.000 0.000 0.299 255 V C -0.396 175.507 176.094 -0.319 0.000 1.034 255 V CA -1.061 61.018 62.300 -0.369 0.000 0.863 255 V CB 1.648 33.279 31.823 -0.321 0.000 0.999 255 V HN 0.701 nan 8.190 nan 0.000 0.423 256 M N 4.185 123.509 119.600 -0.461 0.000 2.238 256 M HA 0.558 5.038 4.480 -0.000 0.000 0.350 256 M C 0.528 176.736 176.300 -0.153 0.000 1.138 256 M CA -0.128 54.990 55.300 -0.303 0.000 1.040 256 M CB 1.388 33.731 32.600 -0.427 0.000 1.639 256 M HN 1.019 nan 8.290 nan 0.000 0.451 257 G N 2.953 111.721 108.800 -0.055 0.000 2.329 257 G HA2 0.499 4.459 3.960 -0.000 0.000 0.309 257 G HA3 0.499 4.459 3.960 -0.000 0.000 0.309 257 G C -0.514 174.369 174.900 -0.029 0.000 1.110 257 G CA -0.388 44.694 45.100 -0.030 0.000 0.923 257 G HN 0.540 nan 8.290 nan 0.000 0.430 258 V N 3.983 123.869 119.914 -0.047 0.000 2.304 258 V HA 0.173 4.293 4.120 -0.000 0.000 0.262 258 V C 0.247 176.226 176.094 -0.191 0.000 1.061 258 V CA -0.389 61.776 62.300 -0.225 0.000 0.872 258 V CB 0.251 31.987 31.823 -0.146 0.000 1.077 258 V HN 0.743 nan 8.190 nan 0.000 0.480 259 Q N 4.498 124.164 119.800 -0.222 0.000 2.294 259 Q HA 0.561 4.901 4.340 -0.000 0.000 0.257 259 Q C -0.677 175.218 176.000 -0.175 0.000 0.955 259 Q CA -0.041 55.727 55.803 -0.059 0.000 0.936 259 Q CB 1.888 30.682 28.738 0.093 0.000 1.188 259 Q HN 0.647 nan 8.270 nan 0.000 0.420 260 I N 2.648 123.123 120.570 -0.158 0.000 2.339 260 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 260 I C -0.109 175.678 176.117 -0.550 0.000 0.994 260 I CA -0.500 60.578 61.300 -0.370 0.000 1.191 260 I CB 1.275 39.144 38.000 -0.220 0.000 1.343 260 I HN 0.375 nan 8.210 nan 0.000 0.458 261 R N 5.865 125.920 120.500 -0.743 0.000 2.310 261 R HA 0.337 4.676 4.340 -0.000 0.000 0.324 261 R C -1.754 174.178 176.300 -0.614 0.000 0.955 261 R CA -0.622 54.958 56.100 -0.867 0.000 0.830 261 R CB 0.957 30.811 30.300 -0.744 0.000 1.154 261 R HN 0.509 nan 8.270 nan 0.000 0.458 262 W N 4.308 125.408 121.300 -0.334 0.000 2.289 262 W HA 0.261 4.921 4.660 0.000 0.000 0.342 262 W C -0.651 175.886 176.519 0.030 0.000 0.958 262 W CA -0.564 56.730 57.345 -0.086 0.000 1.492 262 W CB 1.032 30.493 29.460 0.001 0.000 1.336 262 W HN 0.318 nan 8.180 nan 0.000 0.371 263 D N 2.664 123.144 120.400 0.132 0.000 2.477 263 D HA 0.286 4.926 4.640 -0.000 0.000 0.239 263 D C -0.596 175.766 176.300 0.104 0.000 1.102 263 D CA -0.109 53.958 54.000 0.112 0.000 0.901 263 D CB 0.563 41.380 40.800 0.030 0.000 1.026 263 D HN 0.071 nan 8.370 nan 0.000 0.515 264 c N 1.019 119.691 118.600 0.119 0.000 2.391 264 c HA 0.415 4.985 4.570 -0.000 0.000 0.339 264 c C 0.319 174.350 174.090 -0.099 0.000 1.205 264 c CA -0.801 55.559 56.329 0.051 0.000 1.937 264 c CB 1.685 44.272 42.510 0.128 0.000 2.341 264 c HN 0.453 nan 8.230 nan 0.000 0.516 265 D N 1.839 122.166 120.400 -0.123 0.000 2.443 265 D HA 0.219 4.859 4.640 -0.000 0.000 0.221 265 D C 0.865 176.997 176.300 -0.281 0.000 1.097 265 D CA -0.297 53.579 54.000 -0.206 0.000 0.865 265 D CB 0.664 41.354 40.800 -0.183 0.000 1.034 265 D HN 0.330 nan 8.370 nan 0.000 0.511 266 L N 2.969 123.943 121.223 -0.415 0.000 2.201 266 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 266 L C 1.333 177.973 176.870 -0.384 0.000 1.105 266 L CA 1.367 55.888 54.840 -0.531 0.000 0.775 266 L CB -0.636 40.933 42.059 -0.818 0.000 0.913 266 L HN 0.503 nan 8.230 nan 0.000 0.440 267 D N -1.533 118.692 120.400 -0.293 0.000 2.224 267 D HA -0.139 4.501 4.640 -0.000 0.000 0.205 267 D C 1.230 177.426 176.300 -0.174 0.000 0.965 267 D CA 0.467 54.357 54.000 -0.184 0.000 0.852 267 D CB -0.099 40.648 40.800 -0.088 0.000 0.947 267 D HN 0.067 nan 8.370 nan 0.000 0.494 268 M N 0.657 120.128 119.600 -0.215 0.000 2.157 268 M HA 0.264 4.743 4.480 -0.000 0.000 0.304 268 M C -2.118 174.108 176.300 -0.122 0.000 1.171 268 M CA -2.009 53.140 55.300 -0.251 0.000 1.157 268 M CB -0.586 31.795 32.600 -0.366 0.000 1.403 268 M HN -0.210 nan 8.290 nan 0.000 0.473 269 P HA 0.133 nan 4.420 nan 0.000 0.266 269 P C 0.525 177.963 177.300 0.229 0.000 1.195 269 P CA 0.306 63.525 63.100 0.199 0.000 0.768 269 P CB 0.145 32.109 31.700 0.441 0.000 0.838 270 Q N 1.711 121.592 119.800 0.136 0.000 2.443 270 Q HA -0.182 4.158 4.340 -0.000 0.000 0.213 270 Q C 2.166 178.319 176.000 0.255 0.000 0.982 270 Q CA 2.166 58.067 55.803 0.164 0.000 0.894 270 Q CB -1.345 27.542 28.738 0.248 0.000 0.947 270 Q HN 0.460 nan 8.270 nan 0.000 0.480 271 S N -1.556 114.280 115.700 0.225 0.000 2.461 271 S HA -0.051 4.418 4.470 -0.000 0.000 0.228 271 S C 1.243 175.883 174.600 0.067 0.000 1.005 271 S CA 0.791 59.058 58.200 0.113 0.000 0.942 271 S CB -0.341 62.858 63.200 -0.003 0.000 0.776 271 S HN 0.877 nan 8.310 nan 0.000 0.514 272 W N 0.967 122.300 121.300 0.055 0.000 3.047 272 W HA 0.348 5.008 4.660 -0.000 0.000 0.250 272 W C 1.046 177.605 176.519 0.066 0.000 1.314 272 W CA -0.789 56.580 57.345 0.040 0.000 1.540 272 W CB -0.830 28.633 29.460 0.006 0.000 1.127 272 W HN 0.191 nan 8.180 nan 0.000 0.679 273 c N 2.618 121.408 118.600 0.315 0.000 2.555 273 c HA 0.556 5.126 4.570 -0.000 0.000 0.385 273 c C 0.360 174.634 174.090 0.306 0.000 1.296 273 c CA -0.231 56.302 56.329 0.340 0.000 1.757 273 c CB -1.707 41.097 42.510 0.489 0.000 2.445 273 c HN -0.073 nan 8.230 nan 0.000 0.571 274 V N 7.981 127.993 119.914 0.163 0.000 3.012 274 V HA 0.489 4.609 4.120 -0.000 0.000 0.307 274 V C -2.389 173.440 176.094 -0.443 0.000 1.166 274 V CA -1.214 61.050 62.300 -0.060 0.000 0.974 274 V CB 2.357 34.167 31.823 -0.022 0.000 1.040 274 V HN 0.677 nan 8.190 nan 0.000 0.428 275 P HA 0.478 nan 4.420 nan 0.000 0.281 275 P C -0.967 175.816 177.300 -0.862 0.000 1.252 275 P CA -0.371 61.916 63.100 -1.354 0.000 0.778 275 P CB 0.491 31.266 31.700 -1.543 0.000 0.895 276 R N 2.840 122.893 120.500 -0.745 0.000 2.338 276 R HA 0.408 4.748 4.340 -0.000 0.000 0.317 276 R C -0.568 175.418 176.300 -0.524 0.000 0.968 276 R CA -0.560 55.269 56.100 -0.451 0.000 0.849 276 R CB 0.796 30.962 30.300 -0.223 0.000 1.128 276 R HN 0.475 nan 8.270 nan 0.000 0.448 277 Y N 1.098 121.322 120.300 -0.128 0.000 2.320 277 Y HA 0.304 4.854 4.550 -0.000 0.000 0.334 277 Y C 0.683 176.462 175.900 -0.203 0.000 1.055 277 Y CA -0.252 57.701 58.100 -0.245 0.000 1.143 277 Y CB 1.751 40.064 38.460 -0.246 0.000 1.193 277 Y HN 0.466 nan 8.280 nan 0.000 0.477 278 T N 2.739 117.126 114.554 -0.277 0.000 2.907 278 T HA 0.716 5.065 4.350 -0.000 0.000 0.290 278 T C -1.370 173.023 174.700 -0.512 0.000 1.066 278 T CA -0.978 61.035 62.100 -0.144 0.000 1.012 278 T CB 1.362 70.215 68.868 -0.024 0.000 1.184 278 T HN 0.258 nan 8.240 nan 0.000 0.522 279 F N -0.194 119.783 119.950 0.044 0.000 2.588 279 F HA 0.728 5.255 4.527 -0.000 0.000 0.318 279 F C 0.336 176.154 175.800 0.030 0.000 1.155 279 F CA -0.918 57.099 58.000 0.028 0.000 0.967 279 F CB 1.677 40.696 39.000 0.031 0.000 1.236 279 F HN 0.789 nan 8.300 nan 0.000 0.455 280 R N 1.878 122.472 120.500 0.156 0.000 2.508 280 R HA 0.716 5.056 4.340 -0.000 0.000 0.283 280 R C -0.956 175.367 176.300 0.037 0.000 1.120 280 R CA -1.307 54.844 56.100 0.086 0.000 0.958 280 R CB 1.392 31.722 30.300 0.051 0.000 1.215 280 R HN 0.765 nan 8.270 nan 0.000 0.427 281 R N 2.071 122.583 120.500 0.021 0.000 2.538 281 R HA 0.217 4.557 4.340 -0.000 0.000 0.282 281 R C 0.105 176.387 176.300 -0.030 0.000 1.009 281 R CA 0.259 56.343 56.100 -0.026 0.000 1.063 281 R CB 0.148 30.431 30.300 -0.027 0.000 0.945 281 R HN 0.721 nan 8.270 nan 0.000 0.414 282 L N 2.171 123.361 121.223 -0.055 0.000 2.316 282 L HA 0.145 4.484 4.340 -0.000 0.000 0.207 282 L C 0.527 177.379 176.870 -0.029 0.000 1.070 282 L CA 0.054 54.869 54.840 -0.042 0.000 0.820 282 L CB -0.392 41.633 42.059 -0.055 0.000 0.992 282 L HN 0.768 nan 8.230 nan 0.000 0.466 283 D N -0.202 120.179 120.400 -0.032 0.000 2.354 283 D HA -0.005 4.635 4.640 -0.000 0.000 0.247 283 D C -0.290 176.006 176.300 -0.006 0.000 1.138 283 D CA -0.417 53.579 54.000 -0.007 0.000 0.958 283 D CB 0.786 41.594 40.800 0.014 0.000 1.144 283 D HN -0.170 nan 8.370 nan 0.000 0.458 284 N N -0.519 118.182 118.700 0.003 0.000 2.472 284 N HA 0.059 4.799 4.740 -0.000 0.000 0.277 284 N C 0.296 175.806 175.510 -0.001 0.000 1.081 284 N CA -0.421 52.629 53.050 0.000 0.000 0.973 284 N CB 1.097 39.585 38.487 0.003 0.000 1.105 284 N HN 0.327 nan 8.380 nan 0.000 0.470 285 K N 0.814 121.210 120.400 -0.006 0.000 2.314 285 K HA 0.021 4.341 4.320 -0.000 0.000 0.198 285 K C -0.067 176.529 176.600 -0.006 0.000 1.045 285 K CA 0.021 56.303 56.287 -0.009 0.000 0.988 285 K CB 0.070 32.562 32.500 -0.014 0.000 0.783 285 K HN 0.460 nan 8.250 nan 0.000 0.484 286 D N 2.436 122.833 120.400 -0.004 0.000 2.426 286 D HA 0.001 4.641 4.640 -0.000 0.000 0.261 286 D C -1.732 174.566 176.300 -0.002 0.000 1.245 286 D CA -1.832 52.166 54.000 -0.004 0.000 0.917 286 D CB 1.113 41.912 40.800 -0.002 0.000 1.123 286 D HN -0.116 nan 8.370 nan 0.000 0.508 287 P HA -0.076 nan 4.420 nan 0.000 0.216 287 P C -0.174 177.125 177.300 -0.002 0.000 1.150 287 P CA 0.836 63.934 63.100 -0.003 0.000 0.837 287 P CB 0.196 31.892 31.700 -0.006 0.000 0.786 288 D N -1.076 119.323 120.400 -0.002 0.000 2.354 288 D HA 0.042 4.682 4.640 -0.000 0.000 0.247 288 D C 0.757 177.057 176.300 -0.001 0.000 1.138 288 D CA -0.019 53.980 54.000 -0.002 0.000 0.958 288 D CB -0.138 40.661 40.800 -0.002 0.000 1.144 288 D HN -0.088 nan 8.370 nan 0.000 0.458 289 N N 0.977 119.677 118.700 -0.001 0.000 2.741 289 N HA -0.221 4.519 4.740 -0.000 0.000 0.250 289 N C -1.139 174.371 175.510 0.000 0.000 1.115 289 N CA 1.149 54.199 53.050 -0.000 0.000 0.724 289 N CB -1.076 37.411 38.487 -0.000 0.000 1.090 289 N HN 0.707 nan 8.380 nan 0.000 0.558 290 N N -2.558 116.143 118.700 0.001 0.000 3.413 290 N HA 0.520 5.260 4.740 -0.000 0.000 0.273 290 N C -1.157 174.354 175.510 0.002 0.000 1.458 290 N CA 0.100 53.151 53.050 0.002 0.000 0.860 290 N CB 0.611 39.101 38.487 0.005 0.000 1.556 290 N HN 0.363 nan 8.380 nan 0.000 0.475 291 V N -4.999 114.917 119.914 0.003 0.000 3.181 291 V HA 0.940 5.060 4.120 -0.000 0.000 0.308 291 V C 0.587 176.683 176.094 0.004 0.000 1.214 291 V CA -0.636 61.665 62.300 0.002 0.000 1.053 291 V CB 0.644 32.465 31.823 -0.002 0.000 1.069 291 V HN 2.068 nan 8.190 nan 0.000 0.441 292 A N -0.010 122.811 122.820 0.001 0.000 2.519 292 A HA -0.067 4.252 4.320 -0.000 0.000 0.297 292 A C -1.612 175.983 177.584 0.018 0.000 1.472 292 A CA 0.555 52.591 52.037 -0.001 0.000 0.739 292 A CB -2.585 16.404 19.000 -0.018 0.000 1.096 292 A HN 0.931 nan 8.150 nan 0.000 0.414 293 P HA 0.439 nan 4.420 nan 0.000 0.267 293 P C 1.306 178.641 177.300 0.059 0.000 1.200 293 P CA 1.252 64.371 63.100 0.033 0.000 0.772 293 P CB 0.514 32.227 31.700 0.023 0.000 0.855 294 G N 1.113 109.952 108.800 0.065 0.000 2.547 294 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.271 294 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.271 294 G C -1.273 173.741 174.900 0.191 0.000 1.209 294 G CA 0.209 45.372 45.100 0.104 0.000 0.959 294 G HN 0.670 nan 8.290 nan 0.000 0.563 295 Y N 1.562 121.901 120.300 0.065 0.000 2.390 295 Y HA 0.516 5.065 4.550 -0.000 0.000 0.324 295 Y C -0.409 175.526 175.900 0.058 0.000 1.151 295 Y CA -0.078 58.059 58.100 0.061 0.000 1.053 295 Y CB 1.280 39.782 38.460 0.070 0.000 1.277 295 Y HN 1.423 nan 8.280 nan 0.000 0.432 296 N N 4.364 122.813 118.700 -0.419 0.000 3.127 296 N HA 0.702 5.442 4.740 -0.000 0.000 0.239 296 N C -2.001 173.208 175.510 -0.502 0.000 1.407 296 N CA -0.886 51.872 53.050 -0.487 0.000 0.891 296 N CB 2.124 40.206 38.487 -0.676 0.000 1.447 296 N HN 0.448 nan 8.380 nan 0.000 0.507 297 F N -2.500 117.199 119.950 -0.419 0.000 2.711 297 F HA 0.662 5.189 4.527 0.000 0.000 0.313 297 F C -1.176 174.455 175.800 -0.282 0.000 1.141 297 F CA -1.348 56.451 58.000 -0.336 0.000 0.941 297 F CB 1.315 40.129 39.000 -0.310 0.000 1.349 297 F HN 0.326 nan 8.300 nan 0.000 0.464 298 R N 1.246 121.828 120.500 0.136 0.000 2.598 298 R HA 0.792 5.132 4.340 -0.000 0.000 0.279 298 R C -1.483 174.939 176.300 0.203 0.000 0.984 298 R CA -0.713 55.365 56.100 -0.037 0.000 0.999 298 R CB 1.894 32.139 30.300 -0.091 0.000 1.114 298 R HN 0.849 nan 8.270 nan 0.000 0.493 299 F N -1.778 118.236 119.950 0.107 0.000 2.779 299 F HA 0.846 5.373 4.527 -0.000 0.000 0.316 299 F C -1.685 174.075 175.800 -0.066 0.000 1.164 299 F CA -1.308 56.734 58.000 0.070 0.000 0.924 299 F CB 1.430 40.548 39.000 0.198 0.000 1.348 299 F HN 0.624 nan 8.300 nan 0.000 0.467 300 A N 1.094 124.056 122.820 0.235 0.000 2.566 300 A HA 0.839 5.159 4.320 -0.000 0.000 0.292 300 A C -1.786 175.584 177.584 -0.357 0.000 1.112 300 A CA -1.076 50.825 52.037 -0.226 0.000 0.707 300 A CB 2.072 20.649 19.000 -0.705 0.000 1.302 300 A HN 0.607 nan 8.150 nan 0.000 0.409 301 K N 1.230 121.274 120.400 -0.593 0.000 2.413 301 K HA 0.474 4.794 4.320 -0.000 0.000 0.257 301 K C -1.874 174.067 176.600 -1.097 0.000 0.946 301 K CA -0.043 55.876 56.287 -0.614 0.000 0.823 301 K CB 1.380 33.662 32.500 -0.364 0.000 1.109 301 K HN 0.620 nan 8.250 nan 0.000 0.427 302 Y N 1.546 121.495 120.300 -0.585 0.000 2.361 302 Y HA 0.377 4.927 4.550 -0.000 0.000 0.332 302 Y C -0.429 175.183 175.900 -0.480 0.000 1.101 302 Y CA -0.679 57.130 58.100 -0.485 0.000 1.137 302 Y CB 1.200 39.546 38.460 -0.191 0.000 1.207 302 Y HN 0.350 nan 8.280 nan 0.000 0.463 303 Y N 0.455 120.854 120.300 0.165 0.000 2.331 303 Y HA 0.477 5.027 4.550 -0.000 0.000 0.326 303 Y C 0.109 176.079 175.900 0.116 0.000 1.020 303 Y CA -2.020 56.145 58.100 0.108 0.000 1.136 303 Y CB 0.920 39.419 38.460 0.065 0.000 1.157 303 Y HN 0.546 nan 8.280 nan 0.000 0.444 304 K N 2.178 122.722 120.400 0.241 0.000 2.294 304 K HA 0.179 4.499 4.320 -0.000 0.000 0.288 304 K C 0.143 176.829 176.600 0.144 0.000 1.072 304 K CA -0.383 56.003 56.287 0.165 0.000 0.960 304 K CB -0.434 32.136 32.500 0.117 0.000 1.043 304 K HN 0.713 nan 8.250 nan 0.000 0.455 305 N N 1.391 120.177 118.700 0.143 0.000 2.329 305 N HA -0.057 4.683 4.740 -0.000 0.000 0.237 305 N C 1.011 176.565 175.510 0.072 0.000 1.258 305 N CA 0.727 53.839 53.050 0.104 0.000 0.866 305 N CB 0.708 39.258 38.487 0.105 0.000 1.102 305 N HN 0.413 nan 8.380 nan 0.000 0.440 306 S N 0.880 116.611 115.700 0.052 0.000 2.442 306 S HA -0.113 4.356 4.470 -0.000 0.000 0.236 306 S C 0.416 175.038 174.600 0.037 0.000 1.007 306 S CA 0.991 59.214 58.200 0.038 0.000 0.965 306 S CB -0.176 63.040 63.200 0.026 0.000 0.773 306 S HN 0.641 nan 8.310 nan 0.000 0.504 307 D N 0.372 120.798 120.400 0.042 0.000 2.363 307 D HA 0.209 4.849 4.640 -0.000 0.000 0.226 307 D C 1.611 177.935 176.300 0.040 0.000 1.020 307 D CA 0.786 54.809 54.000 0.038 0.000 0.892 307 D CB -0.391 40.433 40.800 0.039 0.000 0.900 307 D HN 0.440 nan 8.370 nan 0.000 0.531 308 G N 0.374 109.203 108.800 0.048 0.000 2.225 308 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.254 308 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.254 308 G C 0.720 175.656 174.900 0.060 0.000 0.988 308 G CA 0.649 45.779 45.100 0.049 0.000 0.625 308 G HN 0.512 nan 8.290 nan 0.000 0.527 309 T N -0.950 113.644 114.554 0.066 0.000 2.913 309 T HA 0.593 4.943 4.350 -0.000 0.000 0.297 309 T C 0.014 174.786 174.700 0.121 0.000 1.029 309 T CA -0.134 62.013 62.100 0.079 0.000 1.104 309 T CB 2.370 71.280 68.868 0.069 0.000 0.964 309 T HN 0.309 nan 8.240 nan 0.000 0.532 310 E N 1.243 121.533 120.200 0.149 0.000 2.283 310 E HA 0.413 4.763 4.350 -0.000 0.000 0.278 310 E C -0.053 176.734 176.600 0.312 0.000 1.027 310 E CA -0.464 56.077 56.400 0.234 0.000 0.843 310 E CB 1.047 30.913 29.700 0.278 0.000 1.062 310 E HN 0.893 nan 8.360 nan 0.000 0.401 311 T N 1.100 115.844 114.554 0.318 0.000 2.903 311 T HA 0.695 5.045 4.350 -0.000 0.000 0.299 311 T C -0.577 174.218 174.700 0.157 0.000 1.093 311 T CA -1.131 61.155 62.100 0.310 0.000 1.002 311 T CB 1.824 70.845 68.868 0.255 0.000 1.127 311 T HN 0.613 nan 8.240 nan 0.000 0.488 312 R N -0.031 120.447 120.500 -0.037 0.000 2.740 312 R HA 0.717 5.057 4.340 -0.000 0.000 0.273 312 R C -1.527 174.579 176.300 -0.324 0.000 0.998 312 R CA -0.826 55.014 56.100 -0.434 0.000 0.900 312 R CB 1.601 31.333 30.300 -0.947 0.000 1.223 312 R HN 0.543 nan 8.270 nan 0.000 0.466 313 T N 3.359 117.692 114.554 -0.368 0.000 2.770 313 T HA 0.262 4.612 4.350 -0.000 0.000 0.297 313 T C -0.818 173.740 174.700 -0.237 0.000 0.997 313 T CA -0.541 61.460 62.100 -0.164 0.000 0.949 313 T CB 0.680 69.564 68.868 0.026 0.000 0.941 313 T HN 0.384 nan 8.240 nan 0.000 0.457 314 L N 5.772 126.865 121.223 -0.217 0.000 2.305 314 L HA 0.585 4.925 4.340 -0.000 0.000 0.281 314 L C -0.798 175.944 176.870 -0.214 0.000 1.085 314 L CA -0.333 54.361 54.840 -0.243 0.000 0.813 314 L CB 0.217 42.146 42.059 -0.216 0.000 1.157 314 L HN 0.595 nan 8.230 nan 0.000 0.436 315 I N 5.470 125.823 120.570 -0.361 0.000 2.439 315 I HA 0.300 4.470 4.170 -0.000 0.000 0.283 315 I C 0.103 175.843 176.117 -0.627 0.000 1.023 315 I CA -0.746 60.264 61.300 -0.483 0.000 1.100 315 I CB 1.337 38.917 38.000 -0.699 0.000 1.238 315 I HN 0.651 nan 8.210 nan 0.000 0.445 316 K N 4.863 125.029 120.400 -0.389 0.000 2.183 316 K HA 0.582 4.902 4.320 -0.000 0.000 0.272 316 K C 0.351 176.658 176.600 -0.488 0.000 1.113 316 K CA -0.355 55.676 56.287 -0.426 0.000 0.949 316 K CB 0.339 32.670 32.500 -0.282 0.000 1.365 316 K HN 0.819 nan 8.250 nan 0.000 0.420 317 G N 1.765 110.199 108.800 -0.610 0.000 2.320 317 G HA2 0.525 4.485 3.960 -0.000 0.000 0.300 317 G HA3 0.525 4.485 3.960 -0.000 0.000 0.300 317 G C -0.749 173.888 174.900 -0.438 0.000 1.126 317 G CA -0.244 44.621 45.100 -0.391 0.000 0.896 317 G HN 0.585 nan 8.290 nan 0.000 0.436 318 Y N 0.917 121.168 120.300 -0.082 0.000 2.387 318 Y HA 0.704 5.254 4.550 -0.000 0.000 0.330 318 Y C 0.925 176.871 175.900 0.077 0.000 1.133 318 Y CA 0.180 58.279 58.100 -0.001 0.000 1.152 318 Y CB 2.464 40.897 38.460 -0.045 0.000 1.215 318 Y HN 0.845 nan 8.280 nan 0.000 0.466 319 G N 0.929 109.925 108.800 0.326 0.000 2.430 319 G HA2 0.494 4.454 3.960 -0.000 0.000 0.300 319 G HA3 0.494 4.454 3.960 -0.000 0.000 0.300 319 G C -2.031 172.905 174.900 0.060 0.000 1.330 319 G CA -1.050 44.071 45.100 0.035 0.000 0.813 319 G HN 0.498 nan 8.290 nan 0.000 0.487 320 I N 1.042 121.494 120.570 -0.197 0.000 2.321 320 I HA 0.442 4.612 4.170 -0.000 0.000 0.291 320 I C 0.492 176.396 176.117 -0.355 0.000 0.998 320 I CA -0.741 60.366 61.300 -0.322 0.000 1.227 320 I CB 1.634 39.332 38.000 -0.504 0.000 1.368 320 I HN 0.210 nan 8.210 nan 0.000 0.466 321 R N 6.015 126.263 120.500 -0.418 0.000 2.254 321 R HA 0.405 4.745 4.340 -0.000 0.000 0.318 321 R C -1.526 174.416 176.300 -0.597 0.000 1.031 321 R CA -0.509 55.380 56.100 -0.352 0.000 0.905 321 R CB 0.756 30.711 30.300 -0.576 0.000 1.050 321 R HN 0.366 nan 8.270 nan 0.000 0.456 322 F N 2.947 122.551 119.950 -0.577 0.000 2.371 322 F HA 0.202 4.729 4.527 -0.000 0.000 0.363 322 F C 0.108 175.682 175.800 -0.377 0.000 1.122 322 F CA -0.597 57.047 58.000 -0.593 0.000 1.129 322 F CB 1.221 39.597 39.000 -1.040 0.000 1.173 322 F HN 0.316 nan 8.300 nan 0.000 0.489 323 D N 3.077 123.426 120.400 -0.084 0.000 2.359 323 D HA 0.235 4.875 4.640 -0.000 0.000 0.230 323 D C -0.428 175.899 176.300 0.044 0.000 1.118 323 D CA -0.064 53.928 54.000 -0.014 0.000 0.844 323 D CB 1.589 42.365 40.800 -0.041 0.000 1.059 323 D HN 0.110 nan 8.370 nan 0.000 0.493 324 V N 4.456 124.429 119.914 0.099 0.000 2.370 324 V HA 0.135 4.255 4.120 -0.000 0.000 0.257 324 V C 0.495 176.641 176.094 0.086 0.000 1.064 324 V CA -0.035 62.327 62.300 0.102 0.000 0.975 324 V CB -0.113 31.800 31.823 0.150 0.000 1.067 324 V HN 0.426 nan 8.190 nan 0.000 0.485 325 M N 5.813 125.459 119.600 0.076 0.000 2.080 325 M HA 0.412 4.892 4.480 -0.000 0.000 0.350 325 M C -0.774 175.640 176.300 0.190 0.000 1.143 325 M CA -0.278 55.091 55.300 0.116 0.000 1.064 325 M CB 1.437 34.095 32.600 0.097 0.000 1.429 325 M HN 0.315 nan 8.290 nan 0.000 0.418 326 V N 5.083 125.108 119.914 0.185 0.000 2.472 326 V HA 0.682 4.802 4.120 -0.000 0.000 0.290 326 V C -0.480 175.791 176.094 0.295 0.000 1.037 326 V CA -0.434 61.984 62.300 0.197 0.000 0.908 326 V CB 1.136 33.052 31.823 0.155 0.000 0.985 326 V HN 0.754 nan 8.190 nan 0.000 0.454 327 F N 1.738 121.759 119.950 0.117 0.000 2.741 327 F HA 1.004 5.531 4.527 -0.000 0.000 0.313 327 F C -0.178 175.726 175.800 0.174 0.000 1.153 327 F CA -0.286 57.775 58.000 0.101 0.000 0.931 327 F CB 1.587 40.621 39.000 0.056 0.000 1.335 327 F HN 0.913 nan 8.300 nan 0.000 0.460 328 G N -0.320 108.639 108.800 0.265 0.000 2.313 328 G HA2 0.729 4.689 3.960 -0.000 0.000 0.296 328 G HA3 0.729 4.689 3.960 -0.000 0.000 0.296 328 G C -2.366 172.731 174.900 0.329 0.000 1.356 328 G CA 0.141 45.373 45.100 0.221 0.000 0.833 328 G HN 1.686 nan 8.290 nan 0.000 0.552 329 Q N -1.868 118.128 119.800 0.326 0.000 2.482 329 Q HA 1.076 5.415 4.340 -0.000 0.000 0.286 329 Q C -0.539 175.556 176.000 0.158 0.000 1.007 329 Q CA 0.177 56.146 55.803 0.277 0.000 0.801 329 Q CB 1.574 30.413 28.738 0.167 0.000 1.455 329 Q HN 2.732 nan 8.270 nan 0.000 0.398 330 A N -0.863 121.963 122.820 0.011 0.000 2.599 330 A HA 1.073 5.393 4.320 -0.000 0.000 0.290 330 A C -0.153 177.403 177.584 -0.046 0.000 1.101 330 A CA -0.300 51.630 52.037 -0.178 0.000 0.674 330 A CB 1.509 20.115 19.000 -0.656 0.000 1.277 330 A HN 2.329 nan 8.150 nan 0.000 0.419 331 G N -0.850 107.810 108.800 -0.234 0.000 2.657 331 G HA2 0.737 4.697 3.960 -0.000 0.000 0.303 331 G HA3 0.737 4.697 3.960 -0.000 0.000 0.303 331 G C -0.700 173.907 174.900 -0.488 0.000 1.457 331 G CA 0.541 45.471 45.100 -0.284 0.000 0.982 331 G HN 1.324 nan 8.290 nan 0.000 0.583 332 K N 1.024 121.025 120.400 -0.664 0.000 2.399 332 K HA 0.873 5.193 4.320 -0.000 0.000 0.247 332 K C 0.091 176.600 176.600 -0.152 0.000 1.036 332 K CA -0.583 55.462 56.287 -0.403 0.000 0.977 332 K CB 0.565 32.787 32.500 -0.463 0.000 1.272 332 K HN 1.300 nan 8.250 nan 0.000 0.501 333 F N 1.236 121.125 119.950 -0.101 0.000 2.496 333 F HA 0.419 4.946 4.527 -0.000 0.000 0.344 333 F C 0.240 176.060 175.800 0.034 0.000 1.155 333 F CA 0.224 58.259 58.000 0.058 0.000 1.302 333 F CB 0.747 39.814 39.000 0.112 0.000 1.159 333 F HN 0.630 nan 8.300 nan 0.000 0.595 334 N N 3.312 121.254 118.700 -1.263 0.000 2.431 334 N HA 0.318 5.058 4.740 -0.000 0.000 0.275 334 N C 0.280 175.159 175.510 -1.052 0.000 1.091 334 N CA 0.129 52.609 53.050 -0.950 0.000 0.922 334 N CB 1.378 39.653 38.487 -0.353 0.000 1.666 334 N HN 0.655 nan 8.380 nan 0.000 0.484 335 I N 1.891 122.086 120.570 -0.624 0.000 2.439 335 I HA 0.035 4.205 4.170 -0.000 0.000 0.251 335 I C 2.744 178.781 176.117 -0.133 0.000 1.139 335 I CA 2.194 63.350 61.300 -0.241 0.000 1.438 335 I CB -1.891 36.103 38.000 -0.010 0.000 1.085 335 I HN 0.657 nan 8.210 nan 0.000 0.427 336 I N 1.308 121.800 120.570 -0.129 0.000 2.127 336 I HA -0.158 4.011 4.170 -0.000 0.000 0.241 336 I C 1.135 177.220 176.117 -0.054 0.000 1.075 336 I CA 2.531 63.790 61.300 -0.068 0.000 1.334 336 I CB -2.574 35.392 38.000 -0.056 0.000 1.040 336 I HN 0.517 nan 8.210 nan 0.000 0.405 337 P HA -0.100 nan 4.420 nan 0.000 0.220 337 P C 1.774 179.075 177.300 0.001 0.000 1.152 337 P CA 2.025 65.102 63.100 -0.039 0.000 0.812 337 P CB -0.337 31.325 31.700 -0.063 0.000 0.792 338 T N 1.358 115.907 114.554 -0.008 0.000 2.701 338 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 338 T C 2.033 176.770 174.700 0.062 0.000 1.040 338 T CA 1.111 63.255 62.100 0.074 0.000 1.147 338 T CB -0.872 68.073 68.868 0.128 0.000 0.865 338 T HN 0.040 nan 8.240 nan 0.000 0.426 339 L N 0.830 122.077 121.223 0.040 0.000 2.083 339 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 339 L C 2.623 179.514 176.870 0.035 0.000 1.083 339 L CA 0.728 55.592 54.840 0.040 0.000 0.752 339 L CB -0.706 41.371 42.059 0.030 0.000 0.899 339 L HN 0.240 nan 8.230 nan 0.000 0.433 340 L N 0.625 121.864 121.223 0.027 0.000 1.989 340 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 340 L C 2.321 179.217 176.870 0.043 0.000 1.071 340 L CA 2.099 56.956 54.840 0.028 0.000 0.749 340 L CB -1.065 41.005 42.059 0.019 0.000 0.890 340 L HN 0.381 nan 8.230 nan 0.000 0.431 341 N N 0.351 119.084 118.700 0.055 0.000 2.188 341 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 341 N C 1.882 177.440 175.510 0.081 0.000 1.018 341 N CA 1.371 54.466 53.050 0.075 0.000 0.858 341 N CB -0.204 38.335 38.487 0.088 0.000 0.989 341 N HN 0.436 nan 8.380 nan 0.000 0.426 342 I N -0.151 120.461 120.570 0.071 0.000 2.286 342 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 342 I C 2.311 178.459 176.117 0.053 0.000 1.115 342 I CA 1.130 62.469 61.300 0.064 0.000 1.392 342 I CB -0.709 37.324 38.000 0.054 0.000 1.065 342 I HN 0.188 nan 8.210 nan 0.000 0.418 343 G N 0.747 109.574 108.800 0.045 0.000 2.446 343 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 343 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 343 G C 1.831 176.752 174.900 0.036 0.000 1.168 343 G CA 0.868 45.989 45.100 0.035 0.000 0.771 343 G HN 0.499 nan 8.290 nan 0.000 0.551 344 A N 0.616 123.463 122.820 0.045 0.000 2.014 344 A HA 0.256 4.576 4.320 -0.000 0.000 0.218 344 A C 2.621 180.234 177.584 0.048 0.000 1.163 344 A CA 1.772 53.836 52.037 0.045 0.000 0.652 344 A CB -0.716 18.318 19.000 0.057 0.000 0.808 344 A HN 0.503 nan 8.150 nan 0.000 0.449 345 G N -0.292 108.548 108.800 0.067 0.000 2.422 345 G HA2 0.074 4.034 3.960 -0.000 0.000 0.218 345 G HA3 0.074 4.034 3.960 -0.000 0.000 0.218 345 G C 1.532 176.450 174.900 0.030 0.000 1.140 345 G CA 1.561 46.704 45.100 0.071 0.000 0.775 345 G HN 0.867 nan 8.290 nan 0.000 0.545 346 L N 0.550 121.789 121.223 0.026 0.000 2.044 346 L HA 0.550 4.890 4.340 -0.000 0.000 0.205 346 L C 3.171 180.042 176.870 0.003 0.000 1.075 346 L CA 2.303 57.151 54.840 0.012 0.000 0.747 346 L CB -1.626 40.442 42.059 0.015 0.000 0.903 346 L HN 0.446 nan 8.230 nan 0.000 0.435 347 A N -0.393 122.430 122.820 0.005 0.000 1.972 347 A HA 0.171 4.491 4.320 -0.000 0.000 0.219 347 A C 2.575 180.151 177.584 -0.014 0.000 1.169 347 A CA 2.671 54.708 52.037 -0.001 0.000 0.635 347 A CB -1.063 17.939 19.000 0.004 0.000 0.810 347 A HN 1.491 nan 8.150 nan 0.000 0.446 348 L N -1.055 120.156 121.223 -0.021 0.000 2.201 348 L HA 0.269 4.609 4.340 -0.000 0.000 0.212 348 L C 2.954 179.782 176.870 -0.069 0.000 1.105 348 L CA 2.283 57.091 54.840 -0.054 0.000 0.775 348 L CB -2.155 39.857 42.059 -0.079 0.000 0.913 348 L HN 0.772 nan 8.230 nan 0.000 0.440 349 L N -0.724 120.470 121.223 -0.048 0.000 2.291 349 L HA 0.337 4.677 4.340 -0.000 0.000 0.214 349 L C 2.761 179.613 176.870 -0.031 0.000 1.120 349 L CA 2.154 56.967 54.840 -0.045 0.000 0.799 349 L CB -2.006 40.035 42.059 -0.030 0.000 0.925 349 L HN 0.549 nan 8.230 nan 0.000 0.446 350 G N -0.638 108.148 108.800 -0.023 0.000 2.394 350 G HA2 0.079 4.039 3.960 -0.000 0.000 0.215 350 G HA3 0.079 4.039 3.960 -0.000 0.000 0.215 350 G C 1.643 176.532 174.900 -0.018 0.000 1.165 350 G CA 1.888 46.979 45.100 -0.015 0.000 0.784 350 G HN 1.046 nan 8.290 nan 0.000 0.535 351 L N 0.506 121.714 121.223 -0.026 0.000 2.217 351 L HA 0.555 4.895 4.340 -0.000 0.000 0.211 351 L C 3.240 180.090 176.870 -0.033 0.000 1.107 351 L CA 2.070 56.894 54.840 -0.027 0.000 0.783 351 L CB -1.517 40.523 42.059 -0.032 0.000 0.919 351 L HN 0.415 nan 8.230 nan 0.000 0.442 352 V N -0.586 119.301 119.914 -0.045 0.000 2.515 352 V HA -0.303 3.817 4.120 -0.000 0.000 0.250 352 V C 2.346 178.430 176.094 -0.015 0.000 1.058 352 V CA 2.615 64.888 62.300 -0.046 0.000 1.064 352 V CB -0.870 30.909 31.823 -0.073 0.000 0.675 352 V HN 0.655 nan 8.190 nan 0.000 0.461 353 N N 0.734 119.428 118.700 -0.009 0.000 2.223 353 N HA -0.081 4.659 4.740 -0.000 0.000 0.185 353 N C 1.711 177.223 175.510 0.004 0.000 1.016 353 N CA 1.783 54.836 53.050 0.005 0.000 0.863 353 N CB -0.273 38.217 38.487 0.004 0.000 0.983 353 N HN 0.623 nan 8.380 nan 0.000 0.429 354 V N 0.482 120.393 119.914 -0.004 0.000 2.871 354 V HA 0.065 4.185 4.120 -0.000 0.000 0.256 354 V C 2.434 178.524 176.094 -0.005 0.000 1.082 354 V CA 1.826 64.123 62.300 -0.005 0.000 1.105 354 V CB -1.067 30.751 31.823 -0.008 0.000 0.713 354 V HN 0.215 nan 8.190 nan 0.000 0.473 355 I N -1.700 118.865 120.570 -0.007 0.000 2.406 355 I HA -0.176 3.994 4.170 -0.000 0.000 0.249 355 I C 2.495 178.614 176.117 0.003 0.000 1.122 355 I CA 2.164 63.459 61.300 -0.007 0.000 1.431 355 I CB -1.411 36.579 38.000 -0.016 0.000 1.087 355 I HN 0.517 nan 8.210 nan 0.000 0.424 356 C N 1.019 120.327 119.300 0.013 0.000 2.468 356 C HA 0.161 4.621 4.460 -0.000 0.000 0.277 356 C C 3.027 178.021 174.990 0.007 0.000 1.400 356 C CA 0.747 59.776 59.018 0.018 0.000 1.770 356 C CB -1.556 26.209 27.740 0.041 0.000 1.905 356 C HN 0.771 nan 8.230 nan 0.000 0.519 357 D N -0.517 119.886 120.400 0.005 0.000 2.097 357 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 357 D C 2.268 178.566 176.300 -0.003 0.000 0.984 357 D CA 1.915 55.915 54.000 0.000 0.000 0.826 357 D CB -0.846 39.954 40.800 0.000 0.000 0.973 357 D HN 0.736 nan 8.370 nan 0.000 0.460 358 W N 0.467 121.765 121.300 -0.003 0.000 2.467 358 W HA 0.298 4.958 4.660 -0.000 0.000 0.275 358 W C 2.904 179.420 176.519 -0.005 0.000 1.239 358 W CA 2.499 59.841 57.345 -0.004 0.000 1.266 358 W CB -0.845 28.612 29.460 -0.005 0.000 1.112 358 W HN 0.658 nan 8.180 nan 0.000 0.576 359 I N 0.849 121.416 120.570 -0.005 0.000 2.546 359 I HA 0.237 4.406 4.170 -0.000 0.000 0.255 359 I C 2.396 178.507 176.117 -0.011 0.000 1.163 359 I CA 2.595 63.891 61.300 -0.007 0.000 1.457 359 I CB -1.340 36.657 38.000 -0.004 0.000 1.092 359 I HN 0.700 nan 8.210 nan 0.000 0.434 360 V N -0.526 119.382 119.914 -0.010 0.000 3.041 360 V HA 0.443 4.563 4.120 -0.000 0.000 0.260 360 V C 1.785 177.873 176.094 -0.011 0.000 1.105 360 V CA 2.354 64.646 62.300 -0.013 0.000 1.125 360 V CB -1.313 30.503 31.823 -0.011 0.000 0.730 360 V HN 2.450 nan 8.190 nan 0.000 0.479 361 L N 0.000 121.218 121.223 -0.008 0.000 2.949 361 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 361 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 361 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502