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 3fsu_1_C DATA FIRST_RESID 22 DATA SEQUENCE QINVSFQFFP PRTSEMEQTL WNSIDRLSSL KPKFVSVTYG ANSGERDRTH DATA SEQUENCE SIIKGIKDRT GLEAAPHLTC IDATPDELRT IARDYWNNGI RHIVALRGDL DATA SEQUENCE XXXXXXXEMY ASDLVTLLKE VADFDISVAA YPEVHPEAKS AQADLLNLKR DATA SEQUENCE KVDAGANRAI TQFFFDVESY LRFRDRCVSA GIDVEIIPGI LPVSNFKQAK DATA SEQUENCE KLADMTNVRI PAWMAQMFDG LDDDAETRKL VGANIAMDMV KILSREGVKD DATA SEQUENCE FHFYTLNRAE MSYAICHTLG VRP 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 22 Q HA 0.000 nan 4.340 nan 0.000 0.214 22 Q C 0.000 176.031 176.000 0.051 0.000 1.003 22 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 22 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 23 I N 2.902 123.512 120.570 0.066 0.000 2.336 23 I HA 0.449 4.621 4.170 0.004 0.000 0.292 23 I C -0.752 175.419 176.117 0.091 0.000 0.991 23 I CA -1.140 60.227 61.300 0.111 0.000 1.227 23 I CB 1.654 39.758 38.000 0.174 0.000 1.366 23 I HN 0.243 nan 8.210 nan 0.000 0.466 24 N N 6.069 124.819 118.700 0.083 0.000 2.473 24 N HA 0.525 5.267 4.740 0.004 0.000 0.291 24 N C -0.653 174.883 175.510 0.043 0.000 1.083 24 N CA -0.365 52.714 53.050 0.048 0.000 0.951 24 N CB 2.483 40.992 38.487 0.037 0.000 1.164 24 N HN 0.390 nan 8.380 nan 0.000 0.480 25 V N -1.560 118.322 119.914 -0.053 0.000 2.914 25 V HA 0.902 5.025 4.120 0.004 0.000 0.314 25 V C -0.154 175.643 176.094 -0.495 0.000 1.084 25 V CA -0.869 61.321 62.300 -0.183 0.000 0.963 25 V CB 1.680 33.402 31.823 -0.168 0.000 1.025 25 V HN 0.749 nan 8.190 nan 0.000 0.432 26 S N 1.660 116.944 115.700 -0.694 0.000 2.595 26 S HA 0.890 5.362 4.470 0.004 0.000 0.281 26 S C -1.216 172.785 174.600 -0.999 0.000 1.117 26 S CA -0.658 56.976 58.200 -0.943 0.000 0.873 26 S CB 1.783 64.179 63.200 -1.339 0.000 1.108 26 S HN 0.752 nan 8.310 nan 0.000 0.477 27 F N 0.558 120.287 119.950 -0.369 0.000 2.540 27 F HA 0.554 5.083 4.527 0.003 0.000 0.317 27 F C 0.143 175.524 175.800 -0.698 0.000 1.104 27 F CA -0.693 56.993 58.000 -0.523 0.000 0.913 27 F CB 2.240 40.970 39.000 -0.450 0.000 1.170 27 F HN 0.647 nan 8.300 nan 0.000 0.450 28 Q N 3.375 122.811 119.800 -0.607 0.000 2.293 28 Q HA 0.590 4.933 4.340 0.004 0.000 0.261 28 Q C -1.764 173.894 176.000 -0.570 0.000 0.960 28 Q CA -0.401 55.185 55.803 -0.360 0.000 0.882 28 Q CB 1.297 30.051 28.738 0.027 0.000 1.275 28 Q HN 0.642 nan 8.270 nan 0.000 0.445 29 F N 2.534 122.516 119.950 0.053 0.000 2.618 29 F HA 0.623 5.151 4.527 0.002 0.000 0.332 29 F C -0.378 175.421 175.800 -0.001 0.000 1.061 29 F CA -1.050 56.911 58.000 -0.065 0.000 0.974 29 F CB 1.247 40.124 39.000 -0.205 0.000 1.310 29 F HN 0.531 nan 8.300 nan 0.000 0.491 30 F N -1.019 119.005 119.950 0.123 0.000 2.593 30 F HA 0.814 5.346 4.527 0.007 0.000 0.320 30 F C -3.262 172.534 175.800 -0.006 0.000 1.060 30 F CA -3.662 54.354 58.000 0.027 0.000 0.940 30 F CB 0.649 39.651 39.000 0.004 0.000 1.268 30 F HN 0.022 nan 8.300 nan 0.000 0.475 31 P HA 0.266 nan 4.420 nan 0.000 0.271 31 P C -2.613 174.771 177.300 0.139 0.000 1.233 31 P CA -0.774 62.381 63.100 0.091 0.000 0.764 31 P CB 0.411 32.183 31.700 0.120 0.000 0.825 32 P HA 0.130 nan 4.420 nan 0.000 0.268 32 P C 0.493 177.849 177.300 0.095 0.000 1.205 32 P CA 0.183 63.296 63.100 0.022 0.000 0.771 32 P CB 0.658 32.317 31.700 -0.069 0.000 0.858 33 R N 0.356 120.929 120.500 0.122 0.000 2.397 33 R HA 0.159 4.501 4.340 0.004 0.000 0.241 33 R C 0.523 176.860 176.300 0.061 0.000 0.914 33 R CA 0.307 56.457 56.100 0.084 0.000 1.071 33 R CB 0.199 30.544 30.300 0.075 0.000 1.116 33 R HN 0.550 nan 8.270 nan 0.000 0.524 34 T N -4.034 110.556 114.554 0.060 0.000 2.906 34 T HA 0.210 4.562 4.350 0.004 0.000 0.295 34 T C 0.803 175.527 174.700 0.041 0.000 1.075 34 T CA -0.694 61.433 62.100 0.045 0.000 1.005 34 T CB 2.083 70.976 68.868 0.041 0.000 1.136 34 T HN -0.181 nan 8.240 nan 0.000 0.498 35 S N 0.372 116.094 115.700 0.036 0.000 2.370 35 S HA -0.123 4.349 4.470 0.004 0.000 0.226 35 S C 2.432 177.051 174.600 0.032 0.000 1.033 35 S CA 2.520 60.742 58.200 0.036 0.000 1.011 35 S CB -1.080 62.136 63.200 0.027 0.000 0.852 35 S HN 0.950 nan 8.310 nan 0.000 0.457 36 E N 0.735 120.950 120.200 0.024 0.000 2.058 36 E HA -0.188 4.165 4.350 0.004 0.000 0.194 36 E C 1.799 178.403 176.600 0.007 0.000 0.997 36 E CA 1.868 58.277 56.400 0.016 0.000 0.801 36 E CB -0.934 28.775 29.700 0.015 0.000 0.746 36 E HN 0.631 nan 8.360 nan 0.000 0.450 37 M N 0.558 120.163 119.600 0.010 0.000 2.229 37 M HA 0.006 4.488 4.480 0.004 0.000 0.264 37 M C 2.016 178.270 176.300 -0.077 0.000 1.063 37 M CA 2.142 57.428 55.300 -0.023 0.000 1.114 37 M CB 0.036 32.650 32.600 0.023 0.000 1.387 37 M HN 0.389 nan 8.290 nan 0.000 0.420 38 E N -0.380 119.809 120.200 -0.018 0.000 2.077 38 E HA -0.257 4.095 4.350 0.004 0.000 0.193 38 E C 2.035 178.681 176.600 0.077 0.000 0.989 38 E CA 1.631 58.044 56.400 0.020 0.000 0.800 38 E CB -0.238 29.534 29.700 0.120 0.000 0.746 38 E HN 0.617 nan 8.360 nan 0.000 0.452 39 Q N -0.244 119.597 119.800 0.068 0.000 2.084 39 Q HA -0.100 4.242 4.340 0.004 0.000 0.202 39 Q C 2.063 178.069 176.000 0.009 0.000 0.978 39 Q CA 2.424 58.272 55.803 0.075 0.000 0.844 39 Q CB -0.715 28.046 28.738 0.038 0.000 0.898 39 Q HN 0.318 nan 8.270 nan 0.000 0.426 40 T N 1.151 115.674 114.554 -0.050 0.000 2.684 40 T HA -0.170 4.182 4.350 0.004 0.000 0.267 40 T C 1.622 176.211 174.700 -0.185 0.000 1.036 40 T CA 1.347 63.390 62.100 -0.095 0.000 1.148 40 T CB -0.478 68.337 68.868 -0.088 0.000 0.863 40 T HN 0.303 nan 8.240 nan 0.000 0.436 41 L N -0.127 120.907 121.223 -0.315 0.000 2.012 41 L HA -0.026 4.317 4.340 0.004 0.000 0.210 41 L C 2.044 178.536 176.870 -0.629 0.000 1.073 41 L CA 1.708 56.201 54.840 -0.577 0.000 0.748 41 L CB -0.855 40.701 42.059 -0.839 0.000 0.891 41 L HN 0.400 nan 8.230 nan 0.000 0.431 42 W N -0.156 121.016 121.300 -0.214 0.000 2.402 42 W HA -0.129 4.534 4.660 0.004 0.000 0.286 42 W C 2.390 178.805 176.519 -0.173 0.000 1.221 42 W CA 0.719 57.944 57.345 -0.199 0.000 1.257 42 W CB -0.582 28.790 29.460 -0.147 0.000 1.120 42 W HN 0.236 nan 8.180 nan 0.000 0.551 43 N N 0.083 118.790 118.700 0.012 0.000 2.120 43 N HA -0.151 4.591 4.740 0.004 0.000 0.188 43 N C 1.688 177.141 175.510 -0.096 0.000 1.024 43 N CA 1.879 54.907 53.050 -0.036 0.000 0.852 43 N CB -1.000 37.457 38.487 -0.049 0.000 1.003 43 N HN -0.008 nan 8.380 nan 0.000 0.424 44 S N 0.912 116.517 115.700 -0.157 0.000 2.383 44 S HA 0.021 4.494 4.470 0.004 0.000 0.227 44 S C 1.929 176.408 174.600 -0.201 0.000 1.026 44 S CA 0.411 58.511 58.200 -0.167 0.000 0.981 44 S CB -0.043 63.072 63.200 -0.142 0.000 0.818 44 S HN 0.203 nan 8.310 nan 0.000 0.472 45 I N 2.386 122.761 120.570 -0.325 0.000 2.163 45 I HA -0.166 4.006 4.170 0.004 0.000 0.243 45 I C 1.920 177.988 176.117 -0.082 0.000 1.085 45 I CA 1.479 62.598 61.300 -0.302 0.000 1.347 45 I CB -1.393 36.422 38.000 -0.309 0.000 1.044 45 I HN 0.205 nan 8.210 nan 0.000 0.408 46 D N 0.219 120.599 120.400 -0.033 0.000 2.117 46 D HA -0.190 4.452 4.640 0.004 0.000 0.197 46 D C 2.275 178.566 176.300 -0.016 0.000 0.987 46 D CA 1.029 55.028 54.000 -0.002 0.000 0.829 46 D CB -0.178 40.624 40.800 0.003 0.000 0.961 46 D HN 0.115 nan 8.370 nan 0.000 0.460 47 R N 0.608 121.074 120.500 -0.057 0.000 2.073 47 R HA 0.003 4.345 4.340 0.004 0.000 0.234 47 R C 2.251 178.565 176.300 0.022 0.000 1.134 47 R CA 1.079 57.136 56.100 -0.071 0.000 0.952 47 R CB -0.686 29.516 30.300 -0.163 0.000 0.850 47 R HN 0.182 nan 8.270 nan 0.000 0.433 48 L N 0.428 121.614 121.223 -0.062 0.000 2.240 48 L HA -0.020 4.322 4.340 0.004 0.000 0.211 48 L C 2.318 179.198 176.870 0.018 0.000 1.106 48 L CA 1.133 55.871 54.840 -0.169 0.000 0.793 48 L CB -0.474 41.206 42.059 -0.632 0.000 0.927 48 L HN 0.350 nan 8.230 nan 0.000 0.446 49 S N -0.436 115.303 115.700 0.065 0.000 2.419 49 S HA -0.195 4.277 4.470 0.004 0.000 0.235 49 S C 2.132 176.806 174.600 0.123 0.000 1.019 49 S CA 1.224 59.499 58.200 0.124 0.000 0.982 49 S CB -0.626 62.632 63.200 0.095 0.000 0.789 49 S HN 0.539 nan 8.310 nan 0.000 0.490 50 S N 1.802 117.570 115.700 0.112 0.000 2.474 50 S HA 0.119 4.591 4.470 0.004 0.000 0.235 50 S C 1.563 176.232 174.600 0.115 0.000 0.997 50 S CA 0.658 58.926 58.200 0.115 0.000 0.949 50 S CB -0.821 62.459 63.200 0.134 0.000 0.766 50 S HN 0.608 nan 8.310 nan 0.000 0.517 51 L N 0.239 121.540 121.223 0.129 0.000 2.591 51 L HA 0.276 4.618 4.340 0.004 0.000 0.228 51 L C 0.282 177.225 176.870 0.122 0.000 1.133 51 L CA -0.100 54.801 54.840 0.101 0.000 0.880 51 L CB -0.620 41.503 42.059 0.106 0.000 1.033 51 L HN 0.225 nan 8.230 nan 0.000 0.450 52 K N -0.074 120.407 120.400 0.136 0.000 3.419 52 K HA -0.143 4.180 4.320 0.004 0.000 0.272 52 K C -2.184 174.484 176.600 0.114 0.000 0.973 52 K CA -0.236 56.121 56.287 0.118 0.000 0.749 52 K CB -1.452 31.097 32.500 0.081 0.000 1.403 52 K HN 0.262 nan 8.250 nan 0.000 0.456 53 P HA -0.058 nan 4.420 nan 0.000 0.269 53 P C 0.883 178.213 177.300 0.050 0.000 1.215 53 P CA 0.436 63.558 63.100 0.036 0.000 0.780 53 P CB 0.827 32.558 31.700 0.053 0.000 0.898 54 K N 2.304 122.706 120.400 0.004 0.000 2.097 54 K HA -0.031 4.291 4.320 0.004 0.000 0.206 54 K C 1.005 177.795 176.600 0.317 0.000 1.049 54 K CA 1.761 58.136 56.287 0.147 0.000 0.933 54 K CB -0.865 31.750 32.500 0.191 0.000 0.717 54 K HN 0.762 nan 8.250 nan 0.000 0.442 55 F N -3.591 116.437 119.950 0.131 0.000 2.741 55 F HA 0.559 5.088 4.527 0.003 0.000 0.313 55 F C -0.755 175.152 175.800 0.179 0.000 1.153 55 F CA -1.532 56.575 58.000 0.178 0.000 0.931 55 F CB 1.117 40.269 39.000 0.253 0.000 1.335 55 F HN 0.070 nan 8.300 nan 0.000 0.460 56 V N -0.375 119.759 119.914 0.367 0.000 3.074 56 V HA 0.983 5.105 4.120 0.004 0.000 0.314 56 V C -0.654 175.709 176.094 0.448 0.000 1.117 56 V CA -0.311 62.182 62.300 0.322 0.000 1.014 56 V CB 1.137 33.242 31.823 0.470 0.000 1.057 56 V HN 1.556 nan 8.190 nan 0.000 0.438 57 S N 0.474 116.415 115.700 0.401 0.000 2.618 57 S HA 0.910 5.383 4.470 0.004 0.000 0.277 57 S C -1.194 173.584 174.600 0.295 0.000 1.138 57 S CA -0.698 57.758 58.200 0.425 0.000 0.844 57 S CB 1.826 65.423 63.200 0.661 0.000 1.127 57 S HN 1.425 nan 8.310 nan 0.000 0.474 58 V N 2.256 122.279 119.914 0.182 0.000 2.577 58 V HA 0.586 4.708 4.120 0.004 0.000 0.303 58 V C 0.590 176.555 176.094 -0.215 0.000 1.042 58 V CA -0.409 61.915 62.300 0.040 0.000 0.872 58 V CB 1.650 33.537 31.823 0.107 0.000 0.998 58 V HN 1.204 nan 8.190 nan 0.000 0.423 59 T N 1.701 116.081 114.554 -0.291 0.000 2.766 59 T HA 0.457 4.810 4.350 0.004 0.000 0.295 59 T C -0.643 174.119 174.700 0.103 0.000 1.024 59 T CA -0.098 61.840 62.100 -0.270 0.000 1.018 59 T CB 0.996 69.822 68.868 -0.071 0.000 1.002 59 T HN 0.671 nan 8.240 nan 0.000 0.532 60 Y N -0.353 119.989 120.300 0.070 0.000 2.409 60 Y HA 0.598 5.148 4.550 -0.001 0.000 0.343 60 Y C -0.233 175.719 175.900 0.086 0.000 0.973 60 Y CA -0.832 57.332 58.100 0.106 0.000 1.064 60 Y CB 1.546 40.093 38.460 0.145 0.000 1.207 60 Y HN 1.051 nan 8.280 nan 0.000 0.452 61 G N 3.358 111.747 108.800 -0.684 0.000 2.644 61 G HA2 0.503 4.465 3.960 0.004 0.000 0.300 61 G HA3 0.503 4.465 3.960 0.004 0.000 0.300 61 G C 0.184 174.554 174.900 -0.883 0.000 1.395 61 G CA -0.296 44.435 45.100 -0.615 0.000 0.964 61 G HN 1.072 nan 8.290 nan 0.000 0.511 62 A N 2.877 125.239 122.820 -0.763 0.000 1.940 62 A HA -0.099 4.223 4.320 0.004 0.000 0.219 62 A C 1.729 179.213 177.584 -0.167 0.000 1.176 62 A CA 1.439 53.268 52.037 -0.347 0.000 0.631 62 A CB -0.027 18.977 19.000 0.005 0.000 0.814 62 A HN 0.505 nan 8.150 nan 0.000 0.446 63 N N -0.932 117.679 118.700 -0.149 0.000 2.235 63 N HA 0.083 4.825 4.740 0.004 0.000 0.231 63 N C 0.141 175.600 175.510 -0.084 0.000 1.177 63 N CA 0.846 53.847 53.050 -0.082 0.000 0.874 63 N CB 0.713 39.169 38.487 -0.052 0.000 1.097 63 N HN 0.493 nan 8.380 nan 0.000 0.518 64 S N -2.043 113.583 115.700 -0.124 0.000 2.977 64 S HA 0.559 5.032 4.470 0.004 0.000 0.250 64 S C 0.960 175.522 174.600 -0.064 0.000 1.005 64 S CA 0.075 58.221 58.200 -0.089 0.000 1.081 64 S CB 0.625 63.760 63.200 -0.109 0.000 1.018 64 S HN 0.235 nan 8.310 nan 0.000 0.539 65 G N 0.581 109.348 108.800 -0.055 0.000 3.211 65 G HA2 0.013 3.975 3.960 0.004 0.000 0.202 65 G HA3 0.013 3.975 3.960 0.004 0.000 0.202 65 G C -0.135 174.781 174.900 0.026 0.000 1.035 65 G CA 0.098 45.199 45.100 0.001 0.000 0.846 65 G HN 0.570 nan 8.290 nan 0.000 0.464 66 E N -1.158 119.019 120.200 -0.038 0.000 9.220 66 E HA -0.190 4.163 4.350 0.004 0.000 0.468 66 E C 0.809 177.606 176.600 0.328 0.000 1.430 66 E CA 0.546 57.015 56.400 0.115 0.000 2.492 66 E CB -0.524 29.260 29.700 0.140 0.000 1.039 66 E HN 0.358 nan 8.360 nan 0.000 0.325 67 R N 0.680 121.463 120.500 0.472 0.000 2.096 67 R HA -0.155 4.187 4.340 0.004 0.000 0.235 67 R C 1.943 178.429 176.300 0.310 0.000 1.127 67 R CA 1.983 58.324 56.100 0.402 0.000 0.968 67 R CB -0.349 30.101 30.300 0.250 0.000 0.861 67 R HN 0.567 nan 8.270 nan 0.000 0.440 68 D N 0.444 120.985 120.400 0.236 0.000 2.117 68 D HA -0.198 4.444 4.640 0.004 0.000 0.197 68 D C 1.687 178.117 176.300 0.216 0.000 0.987 68 D CA 1.134 55.260 54.000 0.211 0.000 0.829 68 D CB -0.293 40.597 40.800 0.150 0.000 0.961 68 D HN 0.015 nan 8.370 nan 0.000 0.460 69 R N 0.243 120.852 120.500 0.182 0.000 2.075 69 R HA -0.012 4.330 4.340 0.004 0.000 0.232 69 R C 2.502 178.899 176.300 0.161 0.000 1.126 69 R CA 1.341 57.533 56.100 0.153 0.000 0.963 69 R CB -1.293 29.078 30.300 0.117 0.000 0.858 69 R HN 0.320 nan 8.270 nan 0.000 0.435 70 T N 0.610 115.285 114.554 0.203 0.000 2.684 70 T HA -0.187 4.166 4.350 0.004 0.000 0.267 70 T C 1.707 176.502 174.700 0.158 0.000 1.036 70 T CA 1.487 63.705 62.100 0.197 0.000 1.148 70 T CB -0.397 68.643 68.868 0.288 0.000 0.863 70 T HN 0.409 nan 8.240 nan 0.000 0.436 71 H N 0.779 119.909 119.070 0.101 0.000 2.357 71 H HA -0.004 4.554 4.556 0.003 0.000 0.301 71 H C 2.333 177.682 175.328 0.035 0.000 1.082 71 H CA 1.568 57.622 56.048 0.010 0.000 1.342 71 H CB -0.097 29.684 29.762 0.031 0.000 1.389 71 H HN 0.256 nan 8.280 nan 0.000 0.511 72 S N 0.763 116.521 115.700 0.098 0.000 2.370 72 S HA -0.117 4.355 4.470 0.004 0.000 0.226 72 S C 2.263 176.890 174.600 0.045 0.000 1.033 72 S CA 1.170 59.408 58.200 0.062 0.000 1.011 72 S CB -0.067 63.211 63.200 0.130 0.000 0.852 72 S HN 0.340 nan 8.310 nan 0.000 0.457 73 I N 1.584 122.201 120.570 0.077 0.000 2.252 73 I HA -0.092 4.080 4.170 0.004 0.000 0.245 73 I C 2.143 178.300 176.117 0.065 0.000 1.102 73 I CA 0.889 62.255 61.300 0.110 0.000 1.385 73 I CB -1.265 36.734 38.000 -0.003 0.000 1.064 73 I HN 0.248 nan 8.210 nan 0.000 0.414 74 I N 1.128 121.682 120.570 -0.027 0.000 2.163 74 I HA -0.322 3.850 4.170 0.004 0.000 0.243 74 I C 2.561 178.623 176.117 -0.091 0.000 1.085 74 I CA 1.514 62.778 61.300 -0.059 0.000 1.347 74 I CB -1.030 36.886 38.000 -0.139 0.000 1.044 74 I HN 0.313 nan 8.210 nan 0.000 0.408 75 K N 0.795 121.059 120.400 -0.227 0.000 2.057 75 K HA -0.151 4.172 4.320 0.004 0.000 0.207 75 K C 2.156 178.734 176.600 -0.037 0.000 1.049 75 K CA 1.655 57.836 56.287 -0.176 0.000 0.931 75 K CB -0.414 31.938 32.500 -0.247 0.000 0.714 75 K HN 0.344 nan 8.250 nan 0.000 0.440 76 G N 1.303 110.126 108.800 0.038 0.000 2.418 76 G HA2 -0.233 3.729 3.960 0.004 0.000 0.217 76 G HA3 -0.233 3.729 3.960 0.004 0.000 0.217 76 G C 1.502 176.493 174.900 0.152 0.000 1.158 76 G CA 1.013 46.151 45.100 0.064 0.000 0.771 76 G HN 0.282 nan 8.290 nan 0.000 0.545 77 I N 0.296 121.035 120.570 0.281 0.000 2.179 77 I HA -0.157 4.016 4.170 0.004 0.000 0.242 77 I C 2.847 179.035 176.117 0.118 0.000 1.088 77 I CA 1.266 62.704 61.300 0.230 0.000 1.357 77 I CB -0.145 37.938 38.000 0.137 0.000 1.051 77 I HN 0.127 nan 8.210 nan 0.000 0.409 78 K N 0.531 120.975 120.400 0.072 0.000 2.032 78 K HA -0.203 4.119 4.320 0.004 0.000 0.209 78 K C 1.759 178.375 176.600 0.026 0.000 1.048 78 K CA 1.770 58.084 56.287 0.046 0.000 0.927 78 K CB -0.231 32.280 32.500 0.018 0.000 0.712 78 K HN 0.251 nan 8.250 nan 0.000 0.441 79 D N 0.068 120.470 120.400 0.003 0.000 2.117 79 D HA -0.148 4.494 4.640 0.004 0.000 0.197 79 D C 1.897 178.182 176.300 -0.025 0.000 0.987 79 D CA 1.063 55.050 54.000 -0.021 0.000 0.829 79 D CB -0.058 40.712 40.800 -0.050 0.000 0.961 79 D HN 0.151 nan 8.370 nan 0.000 0.460 80 R N -0.033 120.453 120.500 -0.023 0.000 2.119 80 R HA -0.056 4.287 4.340 0.004 0.000 0.222 80 R C 1.682 177.989 176.300 0.012 0.000 1.088 80 R CA 1.657 57.738 56.100 -0.032 0.000 0.984 80 R CB 0.184 30.451 30.300 -0.055 0.000 0.884 80 R HN 0.303 nan 8.270 nan 0.000 0.447 81 T N -5.464 109.117 114.554 0.045 0.000 2.958 81 T HA 0.230 4.583 4.350 0.004 0.000 0.256 81 T C 1.226 175.962 174.700 0.060 0.000 0.983 81 T CA 0.536 62.672 62.100 0.060 0.000 0.924 81 T CB 0.945 69.867 68.868 0.090 0.000 1.136 81 T HN 0.304 nan 8.240 nan 0.000 0.506 82 G N 1.811 110.644 108.800 0.054 0.000 2.189 82 G HA2 -0.229 3.734 3.960 0.004 0.000 0.267 82 G HA3 -0.229 3.734 3.960 0.004 0.000 0.267 82 G C 0.021 174.967 174.900 0.076 0.000 0.975 82 G CA 0.470 45.602 45.100 0.053 0.000 0.644 82 G HN 0.673 nan 8.290 nan 0.000 0.537 83 L N 0.451 121.735 121.223 0.101 0.000 2.464 83 L HA 0.357 4.700 4.340 0.004 0.000 0.264 83 L C 1.121 178.080 176.870 0.148 0.000 1.199 83 L CA -0.428 54.494 54.840 0.136 0.000 0.818 83 L CB 0.676 42.837 42.059 0.170 0.000 1.102 83 L HN 0.359 nan 8.230 nan 0.000 0.473 84 E N 1.597 121.908 120.200 0.185 0.000 2.299 84 E HA 0.335 4.688 4.350 0.004 0.000 0.272 84 E C -0.942 175.812 176.600 0.257 0.000 1.043 84 E CA -0.441 56.087 56.400 0.212 0.000 0.895 84 E CB 0.841 30.699 29.700 0.262 0.000 1.011 84 E HN 0.592 nan 8.360 nan 0.000 0.432 85 A N 3.870 126.807 122.820 0.195 0.000 2.335 85 A HA 0.653 4.976 4.320 0.004 0.000 0.304 85 A C -0.818 176.845 177.584 0.131 0.000 1.118 85 A CA -0.370 51.781 52.037 0.190 0.000 0.757 85 A CB 1.533 20.617 19.000 0.141 0.000 1.188 85 A HN 0.648 nan 8.150 nan 0.000 0.460 86 A N 5.001 127.887 122.820 0.110 0.000 2.258 86 A HA 0.800 5.122 4.320 0.004 0.000 0.316 86 A C -2.669 174.987 177.584 0.120 0.000 1.279 86 A CA -1.768 50.255 52.037 -0.023 0.000 0.876 86 A CB 0.398 19.076 19.000 -0.536 0.000 1.170 86 A HN 0.570 nan 8.150 nan 0.000 0.520 87 P HA 0.107 nan 4.420 nan 0.000 0.275 87 P C -0.757 176.725 177.300 0.303 0.000 1.228 87 P CA 0.115 63.339 63.100 0.208 0.000 0.786 87 P CB 0.412 32.203 31.700 0.152 0.000 0.927 88 H N 1.749 120.901 119.070 0.137 0.000 2.742 88 H HA 0.289 4.847 4.556 0.002 0.000 0.302 88 H C -0.234 175.152 175.328 0.097 0.000 1.069 88 H CA -0.658 55.467 56.048 0.128 0.000 1.446 88 H CB 0.897 30.772 29.762 0.188 0.000 1.462 88 H HN 0.265 nan 8.280 nan 0.000 0.499 89 L N 4.066 125.355 121.223 0.110 0.000 2.333 89 L HA 0.259 4.602 4.340 0.004 0.000 0.280 89 L C 0.170 176.990 176.870 -0.084 0.000 1.004 89 L CA -0.358 54.465 54.840 -0.029 0.000 0.820 89 L CB 1.692 43.736 42.059 -0.025 0.000 1.247 89 L HN 0.690 nan 8.230 nan 0.000 0.416 90 T N 0.045 114.472 114.554 -0.211 0.000 2.949 90 T HA 0.433 4.785 4.350 0.004 0.000 0.287 90 T C 0.773 175.390 174.700 -0.138 0.000 1.034 90 T CA -0.116 61.910 62.100 -0.123 0.000 1.018 90 T CB 1.251 70.088 68.868 -0.052 0.000 1.135 90 T HN 0.817 nan 8.240 nan 0.000 0.532 91 C N -0.701 118.553 119.300 -0.076 0.000 3.243 91 C HA 0.738 5.200 4.460 0.004 0.000 0.286 91 C C 1.255 176.209 174.990 -0.059 0.000 1.373 91 C CA -0.572 58.398 59.018 -0.078 0.000 1.749 91 C CB -1.801 25.897 27.740 -0.071 0.000 2.313 91 C HN 1.028 nan 8.230 nan 0.000 0.644 92 I N 1.634 122.186 120.570 -0.030 0.000 2.618 92 I HA 0.402 4.574 4.170 0.004 0.000 0.284 92 I C 1.006 177.128 176.117 0.009 0.000 1.146 92 I CA 1.030 62.327 61.300 -0.005 0.000 1.425 92 I CB -0.672 37.351 38.000 0.038 0.000 1.383 92 I HN 0.529 nan 8.210 nan 0.000 0.562 93 D N 1.855 122.254 120.400 -0.002 0.000 3.077 93 D HA -0.123 4.519 4.640 0.004 0.000 0.217 93 D C 0.335 176.632 176.300 -0.004 0.000 1.162 93 D CA 1.596 55.599 54.000 0.006 0.000 0.943 93 D CB -1.398 39.422 40.800 0.033 0.000 1.122 93 D HN 1.659 nan 8.370 nan 0.000 0.413 94 A N 0.252 123.056 122.820 -0.025 0.000 2.330 94 A HA 0.654 4.976 4.320 0.004 0.000 0.327 94 A C 0.692 178.251 177.584 -0.042 0.000 1.155 94 A CA 0.087 52.101 52.037 -0.039 0.000 0.803 94 A CB 1.262 20.223 19.000 -0.066 0.000 1.208 94 A HN 0.119 nan 8.150 nan 0.000 0.477 95 T N 0.247 114.778 114.554 -0.037 0.000 2.899 95 T HA 0.464 4.816 4.350 0.004 0.000 0.284 95 T C -1.980 172.694 174.700 -0.043 0.000 1.004 95 T CA -1.482 60.596 62.100 -0.036 0.000 1.043 95 T CB 0.979 69.831 68.868 -0.027 0.000 1.013 95 T HN 0.259 nan 8.240 nan 0.000 0.518 96 P HA -0.081 nan 4.420 nan 0.000 0.216 96 P C 1.070 178.345 177.300 -0.041 0.000 1.153 96 P CA 1.002 64.077 63.100 -0.041 0.000 0.858 96 P CB 0.024 31.705 31.700 -0.032 0.000 0.789 97 D N -0.595 119.785 120.400 -0.034 0.000 2.144 97 D HA -0.148 4.494 4.640 0.004 0.000 0.199 97 D C 1.881 178.156 176.300 -0.041 0.000 0.984 97 D CA 1.054 55.035 54.000 -0.032 0.000 0.834 97 D CB -0.440 40.346 40.800 -0.024 0.000 0.955 97 D HN 0.332 nan 8.370 nan 0.000 0.465 98 E N 0.209 120.382 120.200 -0.045 0.000 2.051 98 E HA -0.121 4.231 4.350 0.004 0.000 0.192 98 E C 2.356 178.905 176.600 -0.085 0.000 0.991 98 E CA 0.517 56.883 56.400 -0.056 0.000 0.799 98 E CB -0.091 29.579 29.700 -0.050 0.000 0.748 98 E HN 0.253 nan 8.360 nan 0.000 0.449 99 L N 0.416 121.585 121.223 -0.089 0.000 2.083 99 L HA -0.167 4.176 4.340 0.004 0.000 0.209 99 L C 2.594 179.395 176.870 -0.116 0.000 1.083 99 L CA 1.062 55.830 54.840 -0.120 0.000 0.752 99 L CB -0.272 41.723 42.059 -0.105 0.000 0.899 99 L HN 0.041 nan 8.230 nan 0.000 0.433 100 R N -0.772 119.683 120.500 -0.076 0.000 2.075 100 R HA -0.114 4.229 4.340 0.004 0.000 0.232 100 R C 2.319 178.590 176.300 -0.049 0.000 1.126 100 R CA 1.826 57.895 56.100 -0.051 0.000 0.963 100 R CB -0.482 29.797 30.300 -0.034 0.000 0.858 100 R HN 0.306 nan 8.270 nan 0.000 0.435 101 T N 1.302 115.821 114.554 -0.058 0.000 2.746 101 T HA -0.094 4.259 4.350 0.004 0.000 0.267 101 T C 1.875 176.519 174.700 -0.093 0.000 1.039 101 T CA 1.178 63.248 62.100 -0.050 0.000 1.142 101 T CB -0.129 68.713 68.868 -0.043 0.000 0.866 101 T HN 0.135 nan 8.240 nan 0.000 0.444 102 I N 1.331 121.794 120.570 -0.179 0.000 2.179 102 I HA -0.193 3.980 4.170 0.004 0.000 0.242 102 I C 2.892 178.703 176.117 -0.510 0.000 1.088 102 I CA 1.206 62.277 61.300 -0.383 0.000 1.357 102 I CB -0.457 37.273 38.000 -0.450 0.000 1.051 102 I HN 0.187 nan 8.210 nan 0.000 0.409 103 A N 0.490 123.138 122.820 -0.287 0.000 1.902 103 A HA -0.239 4.084 4.320 0.004 0.000 0.217 103 A C 2.389 180.129 177.584 0.261 0.000 1.181 103 A CA 1.737 53.738 52.037 -0.060 0.000 0.623 103 A CB -0.601 18.383 19.000 -0.025 0.000 0.818 103 A HN 0.292 nan 8.150 nan 0.000 0.443 104 R N -0.380 120.207 120.500 0.145 0.000 2.081 104 R HA -0.185 4.158 4.340 0.004 0.000 0.235 104 R C 1.950 178.402 176.300 0.255 0.000 1.131 104 R CA 1.858 58.073 56.100 0.191 0.000 0.960 104 R CB -0.357 29.996 30.300 0.088 0.000 0.856 104 R HN 0.627 nan 8.270 nan 0.000 0.436 105 D N -1.049 119.451 120.400 0.167 0.000 2.097 105 D HA -0.203 4.439 4.640 0.004 0.000 0.195 105 D C 1.456 178.003 176.300 0.411 0.000 0.989 105 D CA 1.304 55.432 54.000 0.215 0.000 0.827 105 D CB -0.058 40.816 40.800 0.124 0.000 0.966 105 D HN 0.203 nan 8.370 nan 0.000 0.456 106 Y N -0.091 120.362 120.300 0.255 0.000 2.145 106 Y HA -0.144 4.407 4.550 0.002 0.000 0.286 106 Y C 2.357 178.480 175.900 0.372 0.000 1.145 106 Y CA 0.689 58.982 58.100 0.321 0.000 1.148 106 Y CB -1.428 37.236 38.460 0.339 0.000 0.981 106 Y HN 0.304 nan 8.280 nan 0.000 0.507 107 W N 1.642 123.199 121.300 0.427 0.000 2.335 107 W HA -0.254 4.407 4.660 0.003 0.000 0.311 107 W C 1.389 177.978 176.519 0.117 0.000 1.213 107 W CA 1.956 59.414 57.345 0.189 0.000 1.274 107 W CB -0.429 29.027 29.460 -0.008 0.000 1.148 107 W HN 0.120 nan 8.180 nan 0.000 0.498 108 N N 0.853 119.732 118.700 0.298 0.000 2.364 108 N HA -0.148 4.595 4.740 0.004 0.000 0.183 108 N C 0.756 176.310 175.510 0.072 0.000 1.022 108 N CA 1.161 54.298 53.050 0.145 0.000 0.883 108 N CB -0.748 37.851 38.487 0.185 0.000 0.965 108 N HN 0.192 nan 8.380 nan 0.000 0.438 109 N N -0.314 118.463 118.700 0.128 0.000 2.268 109 N HA 0.134 4.877 4.740 0.004 0.000 0.204 109 N C 0.863 176.396 175.510 0.037 0.000 1.124 109 N CA 0.476 53.590 53.050 0.106 0.000 0.838 109 N CB 0.523 39.130 38.487 0.200 0.000 0.994 109 N HN 0.262 nan 8.380 nan 0.000 0.489 110 G N 0.662 109.431 108.800 -0.052 0.000 2.157 110 G HA2 -0.266 3.696 3.960 0.004 0.000 0.248 110 G HA3 -0.266 3.696 3.960 0.004 0.000 0.248 110 G C -0.003 174.864 174.900 -0.056 0.000 0.979 110 G CA -0.328 44.698 45.100 -0.123 0.000 0.650 110 G HN 0.336 nan 8.290 nan 0.000 0.529 111 I N 1.086 121.693 120.570 0.062 0.000 2.308 111 I HA 0.305 4.478 4.170 0.004 0.000 0.293 111 I C 1.480 177.785 176.117 0.312 0.000 1.078 111 I CA -0.357 61.044 61.300 0.168 0.000 1.292 111 I CB 0.700 38.809 38.000 0.183 0.000 1.423 111 I HN 0.076 nan 8.210 nan 0.000 0.493 112 R N 4.013 124.660 120.500 0.245 0.000 2.476 112 R HA 0.204 4.547 4.340 0.004 0.000 0.276 112 R C 0.083 176.703 176.300 0.532 0.000 0.941 112 R CA -0.202 56.089 56.100 0.320 0.000 1.088 112 R CB 0.417 30.695 30.300 -0.037 0.000 1.216 112 R HN 0.612 nan 8.270 nan 0.000 0.533 113 H N 0.248 119.508 119.070 0.316 0.000 2.689 113 H HA 0.481 5.040 4.556 0.005 0.000 0.346 113 H C -1.171 174.236 175.328 0.132 0.000 1.037 113 H CA -0.645 55.508 56.048 0.174 0.000 1.234 113 H CB 1.285 31.047 29.762 -0.000 0.000 1.572 113 H HN -0.086 nan 8.280 nan 0.000 0.524 114 I N 5.325 126.076 120.570 0.301 0.000 2.545 114 I HA 0.180 4.352 4.170 0.004 0.000 0.292 114 I C -0.514 175.607 176.117 0.007 0.000 1.040 114 I CA -1.166 60.164 61.300 0.050 0.000 1.068 114 I CB 2.352 40.284 38.000 -0.114 0.000 1.251 114 I HN 0.343 nan 8.210 nan 0.000 0.424 115 V N 5.401 125.250 119.914 -0.109 0.000 2.353 115 V HA 0.397 4.520 4.120 0.004 0.000 0.264 115 V C 0.532 176.553 176.094 -0.122 0.000 1.049 115 V CA -0.470 61.716 62.300 -0.190 0.000 0.896 115 V CB 0.897 32.405 31.823 -0.524 0.000 1.025 115 V HN 0.784 nan 8.190 nan 0.000 0.475 116 A N 7.417 130.190 122.820 -0.078 0.000 2.269 116 A HA 0.820 5.142 4.320 0.004 0.000 0.302 116 A C -0.562 177.006 177.584 -0.026 0.000 1.266 116 A CA -0.247 51.757 52.037 -0.054 0.000 0.894 116 A CB 0.139 19.107 19.000 -0.053 0.000 1.147 116 A HN 0.791 nan 8.150 nan 0.000 0.537 117 L N 1.742 122.962 121.223 -0.005 0.000 2.350 117 L HA 0.553 4.896 4.340 0.004 0.000 0.260 117 L C 1.539 178.430 176.870 0.036 0.000 1.015 117 L CA -0.923 53.940 54.840 0.040 0.000 0.821 117 L CB 1.620 43.730 42.059 0.085 0.000 1.370 117 L HN 0.820 nan 8.230 nan 0.000 0.416 118 R N 1.087 121.621 120.500 0.056 0.000 2.062 118 R HA 0.206 4.549 4.340 0.004 0.000 0.226 118 R C 0.179 176.505 176.300 0.043 0.000 1.125 118 R CA 1.046 57.163 56.100 0.028 0.000 0.966 118 R CB 0.297 30.611 30.300 0.023 0.000 0.861 118 R HN 0.944 nan 8.270 nan 0.000 0.433 119 G N 1.433 110.291 108.800 0.097 0.000 2.742 119 G HA2 -0.132 3.830 3.960 0.004 0.000 0.686 119 G HA3 -0.132 3.830 3.960 0.004 0.000 0.686 119 G C -1.579 173.400 174.900 0.131 0.000 1.220 119 G CA -0.588 44.597 45.100 0.141 0.000 0.783 119 G HN 0.203 nan 8.290 nan 0.000 0.646 120 D N 1.412 121.899 120.400 0.145 0.000 2.382 120 D HA 0.224 4.867 4.640 0.004 0.000 0.259 120 D C 1.520 177.868 176.300 0.079 0.000 1.224 120 D CA 0.040 54.101 54.000 0.102 0.000 0.894 120 D CB 1.132 41.979 40.800 0.079 0.000 1.127 120 D HN 0.481 nan 8.370 nan 0.000 0.487 130 M N 0.987 120.472 119.600 -0.191 0.000 2.243 130 M HA 0.607 5.090 4.480 0.004 0.000 0.341 130 M C -0.625 175.502 176.300 -0.289 0.000 1.130 130 M CA 0.052 55.264 55.300 -0.147 0.000 1.162 130 M CB 0.449 33.003 32.600 -0.077 0.000 1.497 130 M HN 0.595 nan 8.290 nan 0.000 0.456 131 Y N -0.404 119.879 120.300 -0.027 0.000 2.545 131 Y HA 0.449 5.006 4.550 0.011 0.000 0.324 131 Y C 1.106 176.988 175.900 -0.030 0.000 1.220 131 Y CA -0.380 57.700 58.100 -0.034 0.000 1.290 131 Y CB 1.054 39.491 38.460 -0.038 0.000 1.355 131 Y HN 0.795 nan 8.280 nan 0.000 0.516 132 A N -0.004 122.907 122.820 0.152 0.000 1.978 132 A HA -0.205 4.118 4.320 0.004 0.000 0.220 132 A C 2.173 179.790 177.584 0.055 0.000 1.170 132 A CA 2.173 54.252 52.037 0.071 0.000 0.636 132 A CB -1.302 17.738 19.000 0.065 0.000 0.810 132 A HN 0.782 nan 8.150 nan 0.000 0.448 133 S N 0.264 116.007 115.700 0.072 0.000 2.399 133 S HA -0.199 4.273 4.470 0.004 0.000 0.231 133 S C 1.369 175.989 174.600 0.033 0.000 1.022 133 S CA 1.408 59.631 58.200 0.039 0.000 0.983 133 S CB -0.512 62.702 63.200 0.023 0.000 0.803 133 S HN 0.582 nan 8.310 nan 0.000 0.480 134 D N 1.307 121.740 120.400 0.054 0.000 2.144 134 D HA -0.005 4.638 4.640 0.004 0.000 0.200 134 D C 1.881 178.183 176.300 0.003 0.000 0.978 134 D CA 0.835 54.853 54.000 0.031 0.000 0.833 134 D CB -0.315 40.511 40.800 0.042 0.000 0.961 134 D HN 0.381 nan 8.370 nan 0.000 0.470 135 L N 0.896 122.117 121.223 -0.004 0.000 2.056 135 L HA -0.109 4.233 4.340 0.004 0.000 0.207 135 L C 2.240 179.089 176.870 -0.035 0.000 1.078 135 L CA 1.153 55.974 54.840 -0.031 0.000 0.749 135 L CB -0.432 41.602 42.059 -0.042 0.000 0.901 135 L HN -0.184 nan 8.230 nan 0.000 0.433 136 V N -0.473 119.430 119.914 -0.019 0.000 2.287 136 V HA -0.344 3.779 4.120 0.004 0.000 0.248 136 V C 2.494 178.583 176.094 -0.008 0.000 1.053 136 V CA 2.372 64.663 62.300 -0.015 0.000 1.027 136 V CB -1.240 30.581 31.823 -0.004 0.000 0.646 136 V HN 0.546 nan 8.190 nan 0.000 0.447 137 T N 0.270 114.821 114.554 -0.006 0.000 2.720 137 T HA -0.218 4.134 4.350 0.004 0.000 0.268 137 T C 1.898 176.593 174.700 -0.008 0.000 1.037 137 T CA 2.008 64.105 62.100 -0.005 0.000 1.144 137 T CB -0.351 68.514 68.868 -0.004 0.000 0.864 137 T HN 0.420 nan 8.240 nan 0.000 0.444 138 L N 0.383 121.596 121.223 -0.016 0.000 2.046 138 L HA -0.032 4.310 4.340 0.004 0.000 0.208 138 L C 2.229 179.090 176.870 -0.014 0.000 1.077 138 L CA 1.369 56.195 54.840 -0.022 0.000 0.747 138 L CB -0.284 41.754 42.059 -0.035 0.000 0.896 138 L HN 0.264 nan 8.230 nan 0.000 0.432 139 L N -0.321 120.888 121.223 -0.023 0.000 2.056 139 L HA -0.193 4.149 4.340 0.004 0.000 0.207 139 L C 2.706 179.661 176.870 0.142 0.000 1.078 139 L CA 1.090 55.931 54.840 0.002 0.000 0.749 139 L CB -0.591 41.383 42.059 -0.141 0.000 0.901 139 L HN 0.205 nan 8.230 nan 0.000 0.433 140 K N 0.269 120.715 120.400 0.077 0.000 2.211 140 K HA -0.160 4.163 4.320 0.004 0.000 0.203 140 K C 1.852 178.446 176.600 -0.011 0.000 1.050 140 K CA 1.100 57.417 56.287 0.050 0.000 0.945 140 K CB -0.110 32.403 32.500 0.021 0.000 0.732 140 K HN 0.468 nan 8.250 nan 0.000 0.451 141 E N 0.515 120.709 120.200 -0.011 0.000 2.110 141 E HA -0.123 4.229 4.350 0.004 0.000 0.193 141 E C 2.042 178.604 176.600 -0.063 0.000 0.988 141 E CA 0.862 57.240 56.400 -0.037 0.000 0.804 141 E CB 0.048 29.732 29.700 -0.027 0.000 0.745 141 E HN 0.001 nan 8.360 nan 0.000 0.458 142 V N 0.669 120.561 119.914 -0.035 0.000 2.283 142 V HA -0.031 4.091 4.120 0.004 0.000 0.243 142 V C 0.836 176.756 176.094 -0.290 0.000 1.039 142 V CA 1.320 63.577 62.300 -0.073 0.000 1.016 142 V CB -0.097 31.768 31.823 0.069 0.000 0.650 142 V HN 0.303 nan 8.190 nan 0.000 0.449 143 A N -0.914 121.669 122.820 -0.395 0.000 2.586 143 A HA 0.502 4.824 4.320 0.004 0.000 0.290 143 A C -1.266 175.873 177.584 -0.741 0.000 1.086 143 A CA -0.299 51.145 52.037 -0.989 0.000 0.665 143 A CB 0.861 18.498 19.000 -2.272 0.000 1.279 143 A HN 0.095 nan 8.150 nan 0.000 0.423 144 D N 0.849 120.787 120.400 -0.770 0.000 2.767 144 D HA 0.344 4.987 4.640 0.004 0.000 0.231 144 D C -0.582 175.665 176.300 -0.087 0.000 1.105 144 D CA 0.270 54.105 54.000 -0.275 0.000 1.024 144 D CB -1.112 39.623 40.800 -0.109 0.000 1.123 144 D HN 0.277 nan 8.370 nan 0.000 0.470 145 F N 0.635 120.584 119.950 -0.002 0.000 2.506 145 F HA 0.102 4.634 4.527 0.007 0.000 0.351 145 F C 1.427 177.282 175.800 0.091 0.000 1.136 145 F CA -0.316 57.793 58.000 0.183 0.000 1.298 145 F CB 0.500 39.584 39.000 0.141 0.000 1.145 145 F HN 0.000 nan 8.300 nan 0.000 0.593 146 D N 2.935 123.507 120.400 0.287 0.000 2.383 146 D HA 0.344 4.986 4.640 0.004 0.000 0.252 146 D C -0.442 175.890 176.300 0.052 0.000 1.166 146 D CA 0.410 54.418 54.000 0.012 0.000 0.879 146 D CB 0.464 41.117 40.800 -0.246 0.000 1.164 146 D HN 0.210 nan 8.370 nan 0.000 0.462 147 I N 1.739 122.301 120.570 -0.014 0.000 2.498 147 I HA 0.237 4.410 4.170 0.004 0.000 0.290 147 I C -0.201 175.907 176.117 -0.015 0.000 1.032 147 I CA -0.590 60.732 61.300 0.037 0.000 1.073 147 I CB 1.940 39.959 38.000 0.032 0.000 1.251 147 I HN 0.114 nan 8.210 nan 0.000 0.426 148 S N 4.886 120.609 115.700 0.039 0.000 2.501 148 S HA 0.775 5.247 4.470 0.004 0.000 0.301 148 S C -0.425 174.151 174.600 -0.040 0.000 1.096 148 S CA -0.677 57.521 58.200 -0.004 0.000 1.063 148 S CB 2.204 65.424 63.200 0.034 0.000 1.042 148 S HN 0.458 nan 8.310 nan 0.000 0.494 149 V N -0.444 119.445 119.914 -0.041 0.000 3.102 149 V HA 1.005 5.128 4.120 0.004 0.000 0.312 149 V C -0.177 175.885 176.094 -0.053 0.000 1.135 149 V CA -1.455 60.824 62.300 -0.036 0.000 1.022 149 V CB 1.240 33.059 31.823 -0.006 0.000 1.056 149 V HN 0.942 nan 8.190 nan 0.000 0.436 150 A N 1.258 124.048 122.820 -0.051 0.000 2.363 150 A HA 0.914 5.237 4.320 0.004 0.000 0.270 150 A C 0.280 177.712 177.584 -0.253 0.000 1.121 150 A CA 0.179 52.117 52.037 -0.165 0.000 0.800 150 A CB 0.379 19.314 19.000 -0.108 0.000 1.052 150 A HN 2.281 nan 8.150 nan 0.000 0.493 151 A N 1.395 123.958 122.820 -0.429 0.000 2.413 151 A HA 0.762 5.084 4.320 0.004 0.000 0.307 151 A C -1.503 175.622 177.584 -0.765 0.000 1.087 151 A CA -0.462 51.382 52.037 -0.322 0.000 0.750 151 A CB 0.946 19.979 19.000 0.055 0.000 1.296 151 A HN 0.826 nan 8.150 nan 0.000 0.423 152 Y N 1.262 121.388 120.300 -0.289 0.000 2.594 152 Y HA 0.358 4.910 4.550 0.003 0.000 0.338 152 Y C -2.096 173.310 175.900 -0.823 0.000 1.019 152 Y CA -1.758 56.115 58.100 -0.377 0.000 1.306 152 Y CB 1.731 40.107 38.460 -0.140 0.000 1.094 152 Y HN 0.518 nan 8.280 nan 0.000 0.534 153 P HA -0.144 nan 4.420 nan 0.000 0.219 153 P C 0.277 177.372 177.300 -0.342 0.000 1.146 153 P CA 1.566 64.112 63.100 -0.924 0.000 0.808 153 P CB 0.388 31.796 31.700 -0.488 0.000 0.779 154 E N -1.102 118.989 120.200 -0.183 0.000 2.558 154 E HA 0.257 4.610 4.350 0.004 0.000 0.205 154 E C -0.768 175.804 176.600 -0.045 0.000 1.006 154 E CA -0.296 56.061 56.400 -0.070 0.000 0.961 154 E CB 0.447 30.125 29.700 -0.037 0.000 1.044 154 E HN -0.201 nan 8.360 nan 0.000 0.465 155 V N 1.819 121.713 119.914 -0.032 0.000 3.401 155 V HA -0.234 3.888 4.120 0.004 0.000 0.488 155 V C 0.057 176.101 176.094 -0.083 0.000 0.682 155 V CA 0.105 62.405 62.300 -0.000 0.000 2.033 155 V CB -0.827 30.997 31.823 0.002 0.000 2.477 155 V HN 0.616 nan 8.190 nan 0.000 0.503 156 H N 7.410 126.306 119.070 -0.290 0.000 3.001 156 H HA 0.066 4.622 4.556 0.000 0.000 0.334 156 H C -1.504 173.650 175.328 -0.290 0.000 1.034 156 H CA -0.245 55.449 56.048 -0.590 0.000 1.420 156 H CB 1.643 30.937 29.762 -0.779 0.000 1.405 156 H HN 0.409 nan 8.280 nan 0.000 0.593 157 P HA -0.118 nan 4.420 nan 0.000 0.219 157 P C 0.493 177.704 177.300 -0.148 0.000 1.146 157 P CA 1.462 64.353 63.100 -0.348 0.000 0.808 157 P CB 0.230 31.694 31.700 -0.393 0.000 0.779 158 E N -1.159 119.049 120.200 0.012 0.000 2.474 158 E HA 0.222 4.574 4.350 0.004 0.000 0.195 158 E C 0.633 177.297 176.600 0.106 0.000 1.039 158 E CA -0.391 56.082 56.400 0.123 0.000 0.881 158 E CB 0.030 29.857 29.700 0.210 0.000 0.970 158 E HN 0.136 nan 8.360 nan 0.000 0.486 159 A N 2.114 124.994 122.820 0.100 0.000 2.498 159 A HA -0.021 4.301 4.320 0.004 0.000 0.239 159 A C 1.241 178.832 177.584 0.011 0.000 1.068 159 A CA 0.022 52.078 52.037 0.032 0.000 0.766 159 A CB 0.302 19.316 19.000 0.024 0.000 1.003 159 A HN 0.254 nan 8.150 nan 0.000 0.497 160 K N 0.724 121.122 120.400 -0.003 0.000 2.365 160 K HA 0.042 4.364 4.320 0.004 0.000 0.199 160 K C 0.349 176.948 176.600 -0.003 0.000 1.045 160 K CA 1.227 57.512 56.287 -0.004 0.000 0.962 160 K CB -0.183 32.310 32.500 -0.011 0.000 0.759 160 K HN 0.870 nan 8.250 nan 0.000 0.469 161 S N -2.238 113.462 115.700 -0.001 0.000 2.595 161 S HA 0.546 5.019 4.470 0.004 0.000 0.270 161 S C 0.476 175.085 174.600 0.016 0.000 1.145 161 S CA -0.587 57.616 58.200 0.005 0.000 0.825 161 S CB 1.105 64.305 63.200 0.001 0.000 1.107 161 S HN 0.031 nan 8.310 nan 0.000 0.461 162 A N 0.832 123.666 122.820 0.025 0.000 1.933 162 A HA -0.052 4.270 4.320 0.004 0.000 0.218 162 A C 2.093 179.707 177.584 0.050 0.000 1.175 162 A CA 1.544 53.611 52.037 0.049 0.000 0.628 162 A CB -0.896 18.136 19.000 0.053 0.000 0.814 162 A HN 0.748 nan 8.150 nan 0.000 0.444 163 Q N -0.387 119.428 119.800 0.025 0.000 2.050 163 Q HA -0.140 4.202 4.340 0.004 0.000 0.202 163 Q C 2.442 178.447 176.000 0.007 0.000 0.980 163 Q CA 1.639 57.449 55.803 0.012 0.000 0.840 163 Q CB -0.743 27.994 28.738 -0.001 0.000 0.898 163 Q HN 0.658 nan 8.270 nan 0.000 0.424 164 A N 1.260 124.080 122.820 0.000 0.000 1.933 164 A HA -0.207 4.116 4.320 0.004 0.000 0.218 164 A C 1.846 179.426 177.584 -0.007 0.000 1.175 164 A CA 1.850 53.877 52.037 -0.017 0.000 0.628 164 A CB -0.520 18.463 19.000 -0.029 0.000 0.814 164 A HN 0.289 nan 8.150 nan 0.000 0.444 165 D N -0.862 119.554 120.400 0.026 0.000 2.144 165 D HA -0.094 4.548 4.640 0.004 0.000 0.200 165 D C 1.754 178.117 176.300 0.105 0.000 0.978 165 D CA 0.872 54.909 54.000 0.062 0.000 0.833 165 D CB -0.133 40.725 40.800 0.096 0.000 0.961 165 D HN 0.251 nan 8.370 nan 0.000 0.470 166 L N 0.157 121.443 121.223 0.104 0.000 2.056 166 L HA -0.015 4.328 4.340 0.004 0.000 0.207 166 L C 2.091 178.975 176.870 0.024 0.000 1.078 166 L CA 1.363 56.255 54.840 0.086 0.000 0.749 166 L CB -0.482 41.599 42.059 0.037 0.000 0.901 166 L HN 0.112 nan 8.230 nan 0.000 0.433 167 L N -0.408 120.816 121.223 0.002 0.000 2.083 167 L HA -0.229 4.113 4.340 0.004 0.000 0.209 167 L C 2.311 179.168 176.870 -0.022 0.000 1.083 167 L CA 1.508 56.336 54.840 -0.020 0.000 0.752 167 L CB -0.722 41.319 42.059 -0.031 0.000 0.899 167 L HN 0.443 nan 8.230 nan 0.000 0.433 168 N N 0.459 119.148 118.700 -0.019 0.000 2.120 168 N HA -0.225 4.517 4.740 0.004 0.000 0.188 168 N C 1.761 177.277 175.510 0.009 0.000 1.024 168 N CA 1.106 54.139 53.050 -0.029 0.000 0.852 168 N CB -0.129 38.329 38.487 -0.048 0.000 1.003 168 N HN 0.138 nan 8.380 nan 0.000 0.424 169 L N 1.340 122.593 121.223 0.051 0.000 2.046 169 L HA -0.085 4.258 4.340 0.004 0.000 0.208 169 L C 2.186 179.067 176.870 0.019 0.000 1.077 169 L CA 1.815 56.694 54.840 0.065 0.000 0.747 169 L CB -0.873 41.261 42.059 0.124 0.000 0.896 169 L HN 0.209 nan 8.230 nan 0.000 0.432 170 K N -0.714 119.684 120.400 -0.003 0.000 2.063 170 K HA -0.209 4.113 4.320 0.004 0.000 0.208 170 K C 2.285 178.874 176.600 -0.019 0.000 1.048 170 K CA 1.445 57.719 56.287 -0.022 0.000 0.928 170 K CB -0.124 32.355 32.500 -0.034 0.000 0.713 170 K HN 0.328 nan 8.250 nan 0.000 0.442 171 R N 0.562 121.051 120.500 -0.019 0.000 2.091 171 R HA -0.108 4.234 4.340 0.004 0.000 0.238 171 R C 2.353 178.646 176.300 -0.011 0.000 1.136 171 R CA 1.684 57.772 56.100 -0.021 0.000 0.959 171 R CB -0.106 30.175 30.300 -0.032 0.000 0.856 171 R HN 0.228 nan 8.270 nan 0.000 0.437 172 K N 0.099 120.498 120.400 -0.002 0.000 2.057 172 K HA -0.081 4.242 4.320 0.004 0.000 0.206 172 K C 2.108 178.707 176.600 -0.002 0.000 1.050 172 K CA 1.236 57.526 56.287 0.004 0.000 0.935 172 K CB -0.085 32.425 32.500 0.017 0.000 0.715 172 K HN 0.012 nan 8.250 nan 0.000 0.439 173 V N 2.169 122.079 119.914 -0.006 0.000 2.307 173 V HA -0.224 3.898 4.120 0.004 0.000 0.245 173 V C 1.563 177.648 176.094 -0.015 0.000 1.045 173 V CA 1.877 64.170 62.300 -0.012 0.000 1.024 173 V CB -0.418 31.394 31.823 -0.018 0.000 0.651 173 V HN 0.257 nan 8.190 nan 0.000 0.449 174 D N 0.560 120.951 120.400 -0.016 0.000 2.218 174 D HA -0.094 4.548 4.640 0.004 0.000 0.204 174 D C 2.063 178.356 176.300 -0.013 0.000 0.976 174 D CA 1.480 55.470 54.000 -0.017 0.000 0.853 174 D CB -0.212 40.577 40.800 -0.019 0.000 0.939 174 D HN 0.467 nan 8.370 nan 0.000 0.481 175 A N -0.534 122.280 122.820 -0.010 0.000 2.167 175 A HA 0.357 4.680 4.320 0.004 0.000 0.214 175 A C 1.780 179.362 177.584 -0.004 0.000 1.151 175 A CA 1.424 53.457 52.037 -0.007 0.000 0.735 175 A CB 0.104 19.102 19.000 -0.003 0.000 0.802 175 A HN 0.299 nan 8.150 nan 0.000 0.467 176 G N -2.807 105.990 108.800 -0.005 0.000 2.370 176 G HA2 0.273 4.235 3.960 0.004 0.000 0.174 176 G HA3 0.273 4.235 3.960 0.004 0.000 0.174 176 G C 0.297 175.196 174.900 -0.002 0.000 1.002 176 G CA -0.027 45.072 45.100 -0.002 0.000 0.730 176 G HN 1.274 nan 8.290 nan 0.000 0.497 177 A N 0.806 123.622 122.820 -0.006 0.000 2.477 177 A HA 0.529 4.852 4.320 0.004 0.000 0.246 177 A C 1.048 178.617 177.584 -0.024 0.000 1.078 177 A CA 0.863 52.892 52.037 -0.013 0.000 0.770 177 A CB 0.153 19.146 19.000 -0.011 0.000 1.011 177 A HN 0.935 nan 8.150 nan 0.000 0.494 178 N N 1.031 119.706 118.700 -0.041 0.000 2.204 178 N HA 0.166 4.909 4.740 0.004 0.000 0.219 178 N C -0.051 175.427 175.510 -0.053 0.000 1.151 178 N CA -0.133 52.888 53.050 -0.048 0.000 0.867 178 N CB 0.397 38.851 38.487 -0.055 0.000 1.043 178 N HN 0.663 nan 8.380 nan 0.000 0.516 179 R N -0.186 120.285 120.500 -0.048 0.000 2.561 179 R HA 0.663 5.005 4.340 0.004 0.000 0.266 179 R C -1.983 174.305 176.300 -0.019 0.000 1.091 179 R CA -0.571 55.509 56.100 -0.034 0.000 0.927 179 R CB 1.450 31.715 30.300 -0.059 0.000 1.240 179 R HN 0.101 nan 8.270 nan 0.000 0.449 180 A N 5.162 127.982 122.820 -0.001 0.000 2.330 180 A HA 0.701 5.024 4.320 0.004 0.000 0.327 180 A C -0.725 176.860 177.584 0.002 0.000 1.155 180 A CA -0.727 51.313 52.037 0.006 0.000 0.803 180 A CB 0.810 19.837 19.000 0.044 0.000 1.208 180 A HN 0.629 nan 8.150 nan 0.000 0.477 181 I N 2.124 122.669 120.570 -0.041 0.000 2.406 181 I HA 0.319 4.492 4.170 0.004 0.000 0.290 181 I C 0.669 176.759 176.117 -0.045 0.000 0.999 181 I CA -0.476 60.783 61.300 -0.068 0.000 1.124 181 I CB 2.323 40.198 38.000 -0.207 0.000 1.289 181 I HN 0.788 nan 8.210 nan 0.000 0.441 182 T N 1.978 116.552 114.554 0.034 0.000 2.910 182 T HA 0.265 4.617 4.350 0.004 0.000 0.293 182 T C -0.054 174.701 174.700 0.093 0.000 1.015 182 T CA -0.642 61.471 62.100 0.023 0.000 1.094 182 T CB 1.501 70.482 68.868 0.188 0.000 0.968 182 T HN 0.510 nan 8.240 nan 0.000 0.521 183 Q N 1.546 121.301 119.800 -0.074 0.000 2.414 183 Q HA 0.236 4.578 4.340 0.004 0.000 0.288 183 Q C -0.232 175.835 176.000 0.110 0.000 1.086 183 Q CA -0.177 55.606 55.803 -0.034 0.000 0.943 183 Q CB -0.189 28.460 28.738 -0.148 0.000 1.282 183 Q HN 0.653 nan 8.270 nan 0.000 0.438 184 F N 1.928 121.962 119.950 0.140 0.000 2.485 184 F HA 0.528 5.056 4.527 0.002 0.000 0.327 184 F C -0.243 175.494 175.800 -0.105 0.000 1.203 184 F CA -0.978 56.984 58.000 -0.063 0.000 1.295 184 F CB 0.166 39.073 39.000 -0.155 0.000 1.191 184 F HN 0.386 nan 8.300 nan 0.000 0.588 185 F N -1.898 117.985 119.950 -0.112 0.000 2.686 185 F HA 0.664 5.193 4.527 0.003 0.000 0.311 185 F C -1.178 174.368 175.800 -0.425 0.000 1.128 185 F CA -1.744 56.157 58.000 -0.165 0.000 0.946 185 F CB 0.982 39.963 39.000 -0.032 0.000 1.336 185 F HN 0.425 nan 8.300 nan 0.000 0.457 186 F N -0.964 119.222 119.950 0.394 0.000 2.817 186 F HA 0.214 4.742 4.527 0.003 0.000 0.333 186 F C 0.366 176.381 175.800 0.359 0.000 1.085 186 F CA -0.244 57.932 58.000 0.293 0.000 1.170 186 F CB 0.618 39.710 39.000 0.153 0.000 1.066 186 F HN 0.463 nan 8.300 nan 0.000 0.564 187 D N 1.132 121.830 120.400 0.497 0.000 2.441 187 D HA 0.164 4.807 4.640 0.004 0.000 0.221 187 D C 1.172 177.707 176.300 0.392 0.000 1.156 187 D CA 0.257 54.491 54.000 0.389 0.000 0.896 187 D CB 1.280 42.235 40.800 0.258 0.000 1.028 187 D HN -0.050 nan 8.370 nan 0.000 0.509 188 V N 4.044 124.214 119.914 0.427 0.000 2.392 188 V HA -0.206 3.917 4.120 0.004 0.000 0.249 188 V C 2.308 178.517 176.094 0.192 0.000 1.059 188 V CA 1.539 64.066 62.300 0.379 0.000 1.051 188 V CB -0.406 31.641 31.823 0.373 0.000 0.658 188 V HN 0.610 nan 8.190 nan 0.000 0.455 189 E N 0.436 120.738 120.200 0.170 0.000 2.118 189 E HA -0.230 4.123 4.350 0.004 0.000 0.195 189 E C 2.434 179.058 176.600 0.040 0.000 0.992 189 E CA 1.630 58.091 56.400 0.103 0.000 0.804 189 E CB -0.169 29.593 29.700 0.103 0.000 0.741 189 E HN 0.775 nan 8.360 nan 0.000 0.458 190 S N 0.216 115.934 115.700 0.030 0.000 2.370 190 S HA -0.251 4.221 4.470 0.004 0.000 0.226 190 S C 2.051 176.571 174.600 -0.133 0.000 1.033 190 S CA 1.294 59.476 58.200 -0.029 0.000 1.011 190 S CB -0.632 62.564 63.200 -0.007 0.000 0.852 190 S HN 0.477 nan 8.310 nan 0.000 0.457 191 Y N 2.192 122.219 120.300 -0.455 0.000 2.200 191 Y HA 0.078 4.630 4.550 0.003 0.000 0.290 191 Y C 2.014 177.811 175.900 -0.171 0.000 1.137 191 Y CA 1.450 59.216 58.100 -0.556 0.000 1.163 191 Y CB -0.423 37.288 38.460 -1.248 0.000 0.988 191 Y HN 0.233 nan 8.280 nan 0.000 0.518 192 L N 0.168 121.297 121.223 -0.156 0.000 2.046 192 L HA -0.226 4.117 4.340 0.004 0.000 0.208 192 L C 3.043 179.801 176.870 -0.187 0.000 1.077 192 L CA 1.737 56.482 54.840 -0.158 0.000 0.747 192 L CB -1.031 41.047 42.059 0.032 0.000 0.896 192 L HN 0.260 nan 8.230 nan 0.000 0.432 193 R N -0.033 120.406 120.500 -0.102 0.000 2.096 193 R HA -0.227 4.115 4.340 0.004 0.000 0.235 193 R C 1.968 178.213 176.300 -0.093 0.000 1.127 193 R CA 1.836 57.893 56.100 -0.071 0.000 0.968 193 R CB -1.868 28.422 30.300 -0.016 0.000 0.861 193 R HN 0.386 nan 8.270 nan 0.000 0.440 194 F N 1.260 121.056 119.950 -0.258 0.000 2.102 194 F HA -0.084 4.446 4.527 0.005 0.000 0.298 194 F C 2.571 178.193 175.800 -0.298 0.000 1.105 194 F CA 1.926 59.775 58.000 -0.251 0.000 1.239 194 F CB -0.268 38.578 39.000 -0.258 0.000 0.991 194 F HN 0.209 nan 8.300 nan 0.000 0.474 195 R N 0.341 120.553 120.500 -0.480 0.000 2.103 195 R HA -0.200 4.142 4.340 0.004 0.000 0.242 195 R C 1.917 177.997 176.300 -0.367 0.000 1.142 195 R CA 2.191 57.989 56.100 -0.504 0.000 0.960 195 R CB -0.622 29.344 30.300 -0.557 0.000 0.858 195 R HN 0.260 nan 8.270 nan 0.000 0.439 196 D N -0.052 120.182 120.400 -0.277 0.000 2.123 196 D HA -0.154 4.489 4.640 0.004 0.000 0.196 196 D C 2.045 178.217 176.300 -0.213 0.000 0.992 196 D CA 1.181 55.065 54.000 -0.194 0.000 0.833 196 D CB -0.147 40.574 40.800 -0.132 0.000 0.954 196 D HN 0.300 nan 8.370 nan 0.000 0.455 197 R N 0.016 120.359 120.500 -0.262 0.000 2.096 197 R HA -0.056 4.286 4.340 0.004 0.000 0.235 197 R C 2.516 178.626 176.300 -0.317 0.000 1.127 197 R CA 0.789 56.737 56.100 -0.254 0.000 0.968 197 R CB -0.660 29.499 30.300 -0.234 0.000 0.861 197 R HN 0.254 nan 8.270 nan 0.000 0.440 198 C N 0.197 119.208 119.300 -0.481 0.000 2.432 198 C HA -0.063 4.399 4.460 0.004 0.000 0.277 198 C C 2.797 177.641 174.990 -0.243 0.000 1.249 198 C CA 0.479 59.248 59.018 -0.416 0.000 1.725 198 C CB -0.673 26.762 27.740 -0.508 0.000 2.028 198 C HN 0.265 nan 8.230 nan 0.000 0.477 199 V N 0.427 120.213 119.914 -0.214 0.000 2.343 199 V HA -0.203 3.920 4.120 0.004 0.000 0.247 199 V C 2.641 178.664 176.094 -0.117 0.000 1.051 199 V CA 2.412 64.626 62.300 -0.142 0.000 1.036 199 V CB -0.879 30.870 31.823 -0.122 0.000 0.654 199 V HN 0.664 nan 8.190 nan 0.000 0.451 200 S N 0.146 115.771 115.700 -0.124 0.000 2.399 200 S HA -0.140 4.333 4.470 0.004 0.000 0.231 200 S C 1.881 176.428 174.600 -0.089 0.000 1.022 200 S CA 1.415 59.558 58.200 -0.096 0.000 0.983 200 S CB -0.283 62.861 63.200 -0.093 0.000 0.803 200 S HN 0.620 nan 8.310 nan 0.000 0.480 201 A N -0.277 122.478 122.820 -0.110 0.000 2.238 201 A HA 0.479 4.801 4.320 0.004 0.000 0.208 201 A C 1.605 179.141 177.584 -0.079 0.000 1.177 201 A CA 0.844 52.825 52.037 -0.093 0.000 0.804 201 A CB -1.116 17.819 19.000 -0.108 0.000 0.823 201 A HN 1.373 nan 8.150 nan 0.000 0.482 202 G N -0.673 108.078 108.800 -0.080 0.000 2.147 202 G HA2 -0.224 3.739 3.960 0.004 0.000 0.244 202 G HA3 -0.224 3.739 3.960 0.004 0.000 0.244 202 G C 0.051 174.911 174.900 -0.067 0.000 1.005 202 G CA 0.227 45.288 45.100 -0.066 0.000 0.713 202 G HN 0.511 nan 8.290 nan 0.000 0.515 203 I N 1.115 121.633 120.570 -0.087 0.000 2.308 203 I HA 0.209 4.381 4.170 0.004 0.000 0.293 203 I C 0.328 176.399 176.117 -0.077 0.000 1.078 203 I CA -0.383 60.868 61.300 -0.082 0.000 1.292 203 I CB 0.818 38.755 38.000 -0.106 0.000 1.423 203 I HN -0.068 nan 8.210 nan 0.000 0.493 204 D N 4.724 125.091 120.400 -0.056 0.000 2.349 204 D HA 0.043 4.686 4.640 0.004 0.000 0.214 204 D C 0.703 176.978 176.300 -0.041 0.000 1.063 204 D CA 0.329 54.299 54.000 -0.049 0.000 0.847 204 D CB 0.497 41.273 40.800 -0.040 0.000 0.933 204 D HN 0.377 nan 8.370 nan 0.000 0.513 205 V N -1.164 118.727 119.914 -0.039 0.000 3.214 205 V HA 0.279 4.402 4.120 0.004 0.000 0.306 205 V C 0.600 176.678 176.094 -0.026 0.000 1.078 205 V CA -0.861 61.421 62.300 -0.030 0.000 1.077 205 V CB 1.343 33.150 31.823 -0.027 0.000 1.121 205 V HN -0.230 nan 8.190 nan 0.000 0.468 206 E N 1.867 122.057 120.200 -0.016 0.000 2.384 206 E HA 0.256 4.609 4.350 0.004 0.000 0.266 206 E C -0.443 176.165 176.600 0.014 0.000 1.012 206 E CA -0.176 56.221 56.400 -0.005 0.000 0.901 206 E CB 0.917 30.614 29.700 -0.004 0.000 0.967 206 E HN 0.527 nan 8.360 nan 0.000 0.435 207 I N 5.130 125.724 120.570 0.040 0.000 2.310 207 I HA 0.238 4.410 4.170 0.004 0.000 0.287 207 I C 0.468 176.689 176.117 0.173 0.000 1.073 207 I CA -0.451 60.917 61.300 0.112 0.000 1.216 207 I CB -0.371 37.695 38.000 0.111 0.000 1.415 207 I HN 0.269 nan 8.210 nan 0.000 0.480 208 I N 8.512 129.133 120.570 0.085 0.000 2.352 208 I HA 0.198 4.371 4.170 0.004 0.000 0.290 208 I C -1.921 174.191 176.117 -0.008 0.000 1.036 208 I CA -1.705 59.588 61.300 -0.012 0.000 1.336 208 I CB 1.018 38.999 38.000 -0.033 0.000 1.407 208 I HN 0.215 nan 8.210 nan 0.000 0.497 209 P HA 0.068 nan 4.420 nan 0.000 0.271 209 P C 0.026 177.253 177.300 -0.123 0.000 1.220 209 P CA -0.110 62.935 63.100 -0.091 0.000 0.768 209 P CB 0.656 32.171 31.700 -0.308 0.000 0.848 210 G N 4.506 113.281 108.800 -0.041 0.000 2.349 210 G HA2 0.428 4.390 3.960 0.004 0.000 0.281 210 G HA3 0.428 4.390 3.960 0.004 0.000 0.281 210 G C -0.350 174.387 174.900 -0.271 0.000 1.182 210 G CA -0.366 44.593 45.100 -0.236 0.000 0.899 210 G HN 0.388 nan 8.290 nan 0.000 0.455 211 I N 3.063 123.355 120.570 -0.464 0.000 2.354 211 I HA 0.231 4.404 4.170 0.004 0.000 0.292 211 I C -0.485 175.609 176.117 -0.038 0.000 0.989 211 I CA -0.992 60.110 61.300 -0.330 0.000 1.188 211 I CB 1.562 39.296 38.000 -0.442 0.000 1.342 211 I HN 0.259 nan 8.210 nan 0.000 0.457 212 L N 9.965 131.192 121.223 0.006 0.000 2.283 212 L HA 0.557 4.899 4.340 0.004 0.000 0.281 212 L C -2.440 174.504 176.870 0.122 0.000 1.033 212 L CA -1.537 53.334 54.840 0.053 0.000 0.848 212 L CB 0.905 42.767 42.059 -0.327 0.000 1.226 212 L HN 0.256 nan 8.230 nan 0.000 0.429 213 P HA 0.135 nan 4.420 nan 0.000 0.271 213 P C -1.020 176.364 177.300 0.140 0.000 1.226 213 P CA -0.075 63.135 63.100 0.184 0.000 0.765 213 P CB 0.985 32.782 31.700 0.161 0.000 0.835 214 V N 3.403 123.419 119.914 0.170 0.000 2.350 214 V HA 0.175 4.297 4.120 0.004 0.000 0.276 214 V C 1.166 177.331 176.094 0.118 0.000 1.028 214 V CA 0.320 62.660 62.300 0.067 0.000 0.860 214 V CB 0.983 32.775 31.823 -0.052 0.000 0.990 214 V HN 0.697 nan 8.190 nan 0.000 0.453 215 S N 2.515 118.250 115.700 0.059 0.000 2.554 215 S HA 0.182 4.655 4.470 0.004 0.000 0.227 215 S C 0.632 175.265 174.600 0.055 0.000 1.050 215 S CA -0.218 58.044 58.200 0.105 0.000 0.927 215 S CB 0.193 63.441 63.200 0.080 0.000 0.859 215 S HN 0.591 nan 8.310 nan 0.000 0.494 216 N N 0.487 119.164 118.700 -0.038 0.000 2.569 216 N HA 0.315 5.057 4.740 0.004 0.000 0.254 216 N C -0.415 174.984 175.510 -0.185 0.000 1.004 216 N CA -0.522 52.487 53.050 -0.067 0.000 0.904 216 N CB 1.011 39.467 38.487 -0.052 0.000 1.165 216 N HN 0.189 nan 8.380 nan 0.000 0.513 217 F N 4.714 124.406 119.950 -0.429 0.000 2.163 217 F HA -0.001 4.530 4.527 0.007 0.000 0.297 217 F C 2.299 177.904 175.800 -0.326 0.000 1.094 217 F CA 2.009 59.637 58.000 -0.619 0.000 1.290 217 F CB -0.049 38.399 39.000 -0.921 0.000 1.017 217 F HN 0.524 nan 8.300 nan 0.000 0.483 218 K N 0.440 120.717 120.400 -0.205 0.000 2.074 218 K HA -0.217 4.106 4.320 0.004 0.000 0.209 218 K C 2.061 178.488 176.600 -0.288 0.000 1.048 218 K CA 2.433 58.583 56.287 -0.227 0.000 0.926 218 K CB -1.954 30.502 32.500 -0.074 0.000 0.713 218 K HN 0.570 nan 8.250 nan 0.000 0.444 219 Q N -0.277 119.383 119.800 -0.234 0.000 2.079 219 Q HA 0.328 4.670 4.340 0.004 0.000 0.200 219 Q C 2.690 178.534 176.000 -0.261 0.000 0.974 219 Q CA 2.149 57.829 55.803 -0.204 0.000 0.840 219 Q CB -0.958 27.691 28.738 -0.148 0.000 0.898 219 Q HN 0.997 nan 8.270 nan 0.000 0.430 220 A N 0.991 123.596 122.820 -0.358 0.000 1.902 220 A HA -0.147 4.175 4.320 0.004 0.000 0.217 220 A C 2.260 179.616 177.584 -0.379 0.000 1.181 220 A CA 1.943 53.756 52.037 -0.374 0.000 0.623 220 A CB -0.392 18.353 19.000 -0.424 0.000 0.818 220 A HN 0.608 nan 8.150 nan 0.000 0.443 221 K N -0.130 119.869 120.400 -0.667 0.000 2.097 221 K HA -0.197 4.125 4.320 0.004 0.000 0.206 221 K C 2.348 178.787 176.600 -0.269 0.000 1.049 221 K CA 1.936 57.868 56.287 -0.593 0.000 0.933 221 K CB -0.316 31.656 32.500 -0.881 0.000 0.717 221 K HN 0.385 nan 8.250 nan 0.000 0.442 222 K N 1.248 121.508 120.400 -0.234 0.000 2.026 222 K HA -0.092 4.231 4.320 0.004 0.000 0.208 222 K C 2.106 178.666 176.600 -0.067 0.000 1.048 222 K CA 1.695 57.904 56.287 -0.131 0.000 0.929 222 K CB -1.085 31.341 32.500 -0.123 0.000 0.713 222 K HN 0.225 nan 8.250 nan 0.000 0.439 223 L N -0.028 121.170 121.223 -0.041 0.000 2.046 223 L HA -0.127 4.215 4.340 0.004 0.000 0.208 223 L C 3.133 180.111 176.870 0.181 0.000 1.077 223 L CA 1.285 56.174 54.840 0.080 0.000 0.747 223 L CB -0.510 41.623 42.059 0.124 0.000 0.896 223 L HN 0.477 nan 8.230 nan 0.000 0.432 224 A N -0.251 122.698 122.820 0.215 0.000 1.897 224 A HA -0.194 4.129 4.320 0.004 0.000 0.215 224 A C 1.918 179.529 177.584 0.045 0.000 1.181 224 A CA 1.714 53.879 52.037 0.213 0.000 0.620 224 A CB -0.460 18.715 19.000 0.292 0.000 0.821 224 A HN 0.329 nan 8.150 nan 0.000 0.443 225 D N -0.053 120.347 120.400 0.001 0.000 2.144 225 D HA -0.139 4.504 4.640 0.004 0.000 0.199 225 D C 1.897 178.174 176.300 -0.038 0.000 0.984 225 D CA 1.301 55.286 54.000 -0.025 0.000 0.834 225 D CB -0.359 40.415 40.800 -0.043 0.000 0.955 225 D HN 0.493 nan 8.370 nan 0.000 0.465 226 M N -0.136 119.440 119.600 -0.039 0.000 2.476 226 M HA -0.038 4.445 4.480 0.004 0.000 0.262 226 M C 1.234 177.479 176.300 -0.091 0.000 1.079 226 M CA 1.077 56.342 55.300 -0.058 0.000 1.104 226 M CB -0.035 32.536 32.600 -0.048 0.000 1.409 226 M HN 0.019 nan 8.290 nan 0.000 0.467 227 T N -4.496 109.999 114.554 -0.099 0.000 3.145 227 T HA 0.230 4.582 4.350 0.004 0.000 0.281 227 T C 0.273 174.884 174.700 -0.148 0.000 1.003 227 T CA -0.442 61.563 62.100 -0.159 0.000 0.901 227 T CB -0.007 68.742 68.868 -0.198 0.000 1.112 227 T HN 0.271 nan 8.240 nan 0.000 0.535 228 N N 0.327 118.968 118.700 -0.097 0.000 2.741 228 N HA -0.119 4.623 4.740 0.004 0.000 0.250 228 N C -0.430 175.053 175.510 -0.045 0.000 1.115 228 N CA 0.485 53.495 53.050 -0.067 0.000 0.724 228 N CB -2.101 36.336 38.487 -0.083 0.000 1.090 228 N HN 0.488 nan 8.380 nan 0.000 0.558 229 V N 0.933 120.821 119.914 -0.043 0.000 2.432 229 V HA 0.129 4.252 4.120 0.004 0.000 0.271 229 V C 1.276 177.435 176.094 0.108 0.000 1.046 229 V CA -0.571 61.734 62.300 0.007 0.000 0.945 229 V CB 1.276 33.050 31.823 -0.082 0.000 0.992 229 V HN 0.197 nan 8.190 nan 0.000 0.471 230 R N 5.649 126.225 120.500 0.127 0.000 2.442 230 R HA 0.248 4.590 4.340 0.004 0.000 0.291 230 R C -0.756 175.660 176.300 0.193 0.000 1.069 230 R CA -0.479 55.699 56.100 0.130 0.000 1.022 230 R CB 0.399 30.764 30.300 0.109 0.000 0.976 230 R HN 0.533 nan 8.270 nan 0.000 0.443 231 I N 7.325 127.966 120.570 0.119 0.000 2.307 231 I HA 0.286 4.458 4.170 0.004 0.000 0.289 231 I C -1.935 174.141 176.117 -0.068 0.000 1.021 231 I CA -2.906 58.424 61.300 0.050 0.000 1.224 231 I CB 0.789 38.818 38.000 0.050 0.000 1.376 231 I HN 0.544 nan 8.210 nan 0.000 0.470 232 P HA 0.093 nan 4.420 nan 0.000 0.268 232 P C 0.810 177.890 177.300 -0.366 0.000 1.208 232 P CA -0.071 62.833 63.100 -0.327 0.000 0.777 232 P CB 0.881 32.159 31.700 -0.704 0.000 0.875 233 A N 3.480 126.205 122.820 -0.159 0.000 1.940 233 A HA -0.166 4.156 4.320 0.004 0.000 0.219 233 A C 1.901 179.445 177.584 -0.067 0.000 1.176 233 A CA 1.570 53.566 52.037 -0.068 0.000 0.631 233 A CB -1.508 17.510 19.000 0.031 0.000 0.814 233 A HN 0.865 nan 8.150 nan 0.000 0.446 234 W N -1.157 120.164 121.300 0.035 0.000 2.425 234 W HA -0.095 4.569 4.660 0.006 0.000 0.277 234 W C 1.879 178.387 176.519 -0.019 0.000 1.231 234 W CA 1.151 58.501 57.345 0.007 0.000 1.248 234 W CB -0.818 28.653 29.460 0.018 0.000 1.117 234 W HN 0.383 nan 8.180 nan 0.000 0.568 235 M N 1.972 121.162 119.600 -0.684 0.000 2.193 235 M HA 0.010 4.492 4.480 0.004 0.000 0.265 235 M C 2.603 178.728 176.300 -0.293 0.000 1.071 235 M CA 2.293 57.248 55.300 -0.576 0.000 1.140 235 M CB -0.430 31.586 32.600 -0.973 0.000 1.369 235 M HN -0.034 nan 8.290 nan 0.000 0.423 236 A N 0.161 122.817 122.820 -0.274 0.000 1.908 236 A HA -0.250 4.072 4.320 0.004 0.000 0.218 236 A C 2.123 179.562 177.584 -0.241 0.000 1.181 236 A CA 1.945 53.816 52.037 -0.276 0.000 0.627 236 A CB -1.065 17.913 19.000 -0.037 0.000 0.818 236 A HN 0.702 nan 8.150 nan 0.000 0.445 237 Q N -1.181 118.549 119.800 -0.117 0.000 2.167 237 Q HA -0.181 4.161 4.340 0.004 0.000 0.202 237 Q C 1.947 177.884 176.000 -0.105 0.000 0.970 237 Q CA 1.887 57.650 55.803 -0.067 0.000 0.855 237 Q CB -0.210 28.532 28.738 0.006 0.000 0.911 237 Q HN 0.570 nan 8.270 nan 0.000 0.438 238 M N -0.559 118.963 119.600 -0.130 0.000 2.279 238 M HA -0.066 4.417 4.480 0.004 0.000 0.264 238 M C 0.863 176.889 176.300 -0.457 0.000 1.062 238 M CA 1.456 56.609 55.300 -0.245 0.000 1.099 238 M CB -0.215 32.254 32.600 -0.218 0.000 1.394 238 M HN 0.168 nan 8.290 nan 0.000 0.426 239 F N -0.855 118.864 119.950 -0.386 0.000 2.749 239 F HA 0.192 4.723 4.527 0.006 0.000 0.300 239 F C 0.456 176.085 175.800 -0.285 0.000 1.103 239 F CA -0.546 57.201 58.000 -0.421 0.000 1.342 239 F CB -0.176 38.303 39.000 -0.868 0.000 1.098 239 F HN 0.032 nan 8.300 nan 0.000 0.586 240 D N -0.111 120.224 120.400 -0.107 0.000 2.458 240 D HA 0.320 4.963 4.640 0.004 0.000 0.243 240 D C 1.172 177.461 176.300 -0.019 0.000 1.146 240 D CA 1.600 55.574 54.000 -0.044 0.000 0.877 240 D CB 0.617 41.391 40.800 -0.044 0.000 1.176 240 D HN 0.382 nan 8.370 nan 0.000 0.461 241 G N 2.842 111.649 108.800 0.011 0.000 2.176 241 G HA2 -0.240 3.722 3.960 0.004 0.000 0.253 241 G HA3 -0.240 3.722 3.960 0.004 0.000 0.253 241 G C 0.772 175.684 174.900 0.021 0.000 0.979 241 G CA 0.348 45.455 45.100 0.011 0.000 0.641 241 G HN 0.521 nan 8.290 nan 0.000 0.530 242 L N 0.413 121.663 121.223 0.044 0.000 2.769 242 L HA 0.248 4.591 4.340 0.004 0.000 0.240 242 L C 1.552 178.473 176.870 0.085 0.000 1.163 242 L CA -0.131 54.746 54.840 0.062 0.000 0.962 242 L CB 0.156 42.265 42.059 0.083 0.000 1.258 242 L HN -0.041 nan 8.230 nan 0.000 0.513 243 D N 1.091 121.536 120.400 0.075 0.000 2.158 243 D HA -0.184 4.459 4.640 0.004 0.000 0.197 243 D C 0.833 177.164 176.300 0.052 0.000 0.995 243 D CA 1.457 55.499 54.000 0.070 0.000 0.846 243 D CB 0.171 41.004 40.800 0.055 0.000 0.941 243 D HN 0.321 nan 8.370 nan 0.000 0.456 244 D N -0.045 120.380 120.400 0.041 0.000 2.501 244 D HA 0.029 4.671 4.640 0.004 0.000 0.226 244 D C -0.336 175.982 176.300 0.029 0.000 1.198 244 D CA -0.034 53.984 54.000 0.030 0.000 0.830 244 D CB 0.523 41.335 40.800 0.021 0.000 1.014 244 D HN 0.030 nan 8.370 nan 0.000 0.496 245 D N 0.510 120.933 120.400 0.039 0.000 2.412 245 D HA 0.307 4.950 4.640 0.004 0.000 0.276 245 D C 1.058 177.385 176.300 0.046 0.000 1.196 245 D CA -0.576 53.444 54.000 0.033 0.000 0.905 245 D CB 0.807 41.622 40.800 0.024 0.000 1.081 245 D HN -0.062 nan 8.370 nan 0.000 0.502 246 A N 2.371 125.215 122.820 0.041 0.000 1.933 246 A HA -0.091 4.231 4.320 0.004 0.000 0.218 246 A C 2.011 179.622 177.584 0.046 0.000 1.175 246 A CA 2.122 54.188 52.037 0.049 0.000 0.628 246 A CB -0.519 18.502 19.000 0.035 0.000 0.814 246 A HN 0.505 nan 8.150 nan 0.000 0.444 247 E N -0.786 119.431 120.200 0.028 0.000 2.047 247 E HA -0.157 4.195 4.350 0.004 0.000 0.191 247 E C 2.031 178.642 176.600 0.019 0.000 0.987 247 E CA 1.937 58.348 56.400 0.019 0.000 0.799 247 E CB -1.620 28.084 29.700 0.008 0.000 0.752 247 E HN 0.601 nan 8.360 nan 0.000 0.449 248 T N 0.081 114.644 114.554 0.014 0.000 2.821 248 T HA -0.082 4.270 4.350 0.004 0.000 0.267 248 T C 2.146 176.848 174.700 0.004 0.000 1.046 248 T CA 1.027 63.124 62.100 -0.005 0.000 1.139 248 T CB -0.183 68.673 68.868 -0.020 0.000 0.871 248 T HN 0.387 nan 8.240 nan 0.000 0.454 249 R N 0.995 121.535 120.500 0.066 0.000 2.091 249 R HA -0.058 4.284 4.340 0.004 0.000 0.238 249 R C 2.568 178.973 176.300 0.175 0.000 1.136 249 R CA 1.190 57.398 56.100 0.179 0.000 0.959 249 R CB -0.218 30.244 30.300 0.270 0.000 0.856 249 R HN 0.331 nan 8.270 nan 0.000 0.437 250 K N 1.137 121.601 120.400 0.107 0.000 2.026 250 K HA -0.122 4.201 4.320 0.004 0.000 0.208 250 K C 2.118 178.757 176.600 0.065 0.000 1.048 250 K CA 1.180 57.520 56.287 0.088 0.000 0.929 250 K CB -0.024 32.507 32.500 0.052 0.000 0.713 250 K HN 0.127 nan 8.250 nan 0.000 0.439 251 L N 0.884 122.125 121.223 0.030 0.000 2.056 251 L HA -0.152 4.191 4.340 0.004 0.000 0.207 251 L C 2.535 179.401 176.870 -0.007 0.000 1.078 251 L CA 1.129 55.974 54.840 0.007 0.000 0.749 251 L CB -0.634 41.419 42.059 -0.011 0.000 0.901 251 L HN 0.163 nan 8.230 nan 0.000 0.433 252 V N -2.525 117.358 119.914 -0.052 0.000 2.427 252 V HA -0.023 4.099 4.120 0.004 0.000 0.248 252 V C 2.331 178.400 176.094 -0.042 0.000 1.051 252 V CA 1.708 63.929 62.300 -0.131 0.000 1.048 252 V CB -1.534 30.078 31.823 -0.350 0.000 0.666 252 V HN 0.356 nan 8.190 nan 0.000 0.456 253 G N -0.011 108.852 108.800 0.105 0.000 2.408 253 G HA2 -0.097 3.865 3.960 0.004 0.000 0.217 253 G HA3 -0.097 3.865 3.960 0.004 0.000 0.217 253 G C 1.727 176.741 174.900 0.190 0.000 1.150 253 G CA 1.153 46.428 45.100 0.291 0.000 0.776 253 G HN 0.881 nan 8.290 nan 0.000 0.542 254 A N 1.021 123.913 122.820 0.121 0.000 1.898 254 A HA -0.108 4.214 4.320 0.004 0.000 0.216 254 A C 2.159 179.793 177.584 0.085 0.000 1.181 254 A CA 1.809 53.901 52.037 0.093 0.000 0.620 254 A CB -0.668 18.366 19.000 0.058 0.000 0.819 254 A HN 0.487 nan 8.150 nan 0.000 0.442 255 N N 0.092 118.830 118.700 0.064 0.000 2.069 255 N HA -0.165 4.577 4.740 0.004 0.000 0.191 255 N C 1.823 177.387 175.510 0.090 0.000 1.031 255 N CA 1.781 54.861 53.050 0.050 0.000 0.852 255 N CB -0.225 38.269 38.487 0.012 0.000 1.018 255 N HN 0.528 nan 8.380 nan 0.000 0.423 256 I N 1.214 121.872 120.570 0.147 0.000 2.163 256 I HA -0.257 3.916 4.170 0.004 0.000 0.243 256 I C 2.580 178.844 176.117 0.244 0.000 1.085 256 I CA 1.340 62.790 61.300 0.251 0.000 1.347 256 I CB -0.367 37.855 38.000 0.370 0.000 1.044 256 I HN 0.216 nan 8.210 nan 0.000 0.408 257 A N 0.321 123.270 122.820 0.215 0.000 1.929 257 A HA -0.168 4.154 4.320 0.004 0.000 0.216 257 A C 2.330 179.985 177.584 0.120 0.000 1.176 257 A CA 1.345 53.494 52.037 0.186 0.000 0.628 257 A CB -0.511 18.601 19.000 0.187 0.000 0.816 257 A HN 0.323 nan 8.150 nan 0.000 0.444 258 M N -0.887 118.768 119.600 0.092 0.000 2.159 258 M HA -0.158 4.324 4.480 0.004 0.000 0.263 258 M C 1.803 178.132 176.300 0.049 0.000 1.063 258 M CA 1.838 57.168 55.300 0.050 0.000 1.110 258 M CB -0.430 32.194 32.600 0.040 0.000 1.374 258 M HN 0.355 nan 8.290 nan 0.000 0.411 259 D N 0.299 120.741 120.400 0.070 0.000 2.097 259 D HA -0.126 4.516 4.640 0.004 0.000 0.195 259 D C 1.932 178.291 176.300 0.099 0.000 0.989 259 D CA 1.391 55.430 54.000 0.066 0.000 0.827 259 D CB 0.022 40.854 40.800 0.053 0.000 0.966 259 D HN 0.244 nan 8.370 nan 0.000 0.456 260 M N -0.231 119.454 119.600 0.141 0.000 2.080 260 M HA -0.159 4.324 4.480 0.004 0.000 0.260 260 M C 2.360 178.744 176.300 0.140 0.000 1.068 260 M CA 1.326 56.730 55.300 0.173 0.000 1.109 260 M CB -0.331 32.377 32.600 0.180 0.000 1.342 260 M HN 0.093 nan 8.290 nan 0.000 0.405 261 V N -1.477 118.471 119.914 0.056 0.000 2.515 261 V HA -0.198 3.925 4.120 0.004 0.000 0.250 261 V C 2.119 178.233 176.094 0.034 0.000 1.058 261 V CA 1.912 64.188 62.300 -0.040 0.000 1.064 261 V CB -1.043 30.536 31.823 -0.408 0.000 0.675 261 V HN 0.466 nan 8.190 nan 0.000 0.461 262 K N 0.527 120.949 120.400 0.037 0.000 2.026 262 K HA -0.106 4.216 4.320 0.004 0.000 0.208 262 K C 2.136 178.794 176.600 0.097 0.000 1.048 262 K CA 2.332 58.652 56.287 0.055 0.000 0.929 262 K CB -0.341 32.182 32.500 0.038 0.000 0.713 262 K HN 0.568 nan 8.250 nan 0.000 0.439 263 I N 1.148 121.786 120.570 0.113 0.000 2.179 263 I HA -0.293 3.880 4.170 0.004 0.000 0.242 263 I C 2.280 178.496 176.117 0.164 0.000 1.088 263 I CA 1.084 62.462 61.300 0.129 0.000 1.357 263 I CB -0.245 37.839 38.000 0.140 0.000 1.051 263 I HN 0.210 nan 8.210 nan 0.000 0.409 264 L N 0.523 121.875 121.223 0.215 0.000 2.046 264 L HA -0.225 4.117 4.340 0.004 0.000 0.208 264 L C 2.867 179.877 176.870 0.234 0.000 1.077 264 L CA 1.831 56.816 54.840 0.242 0.000 0.747 264 L CB -0.662 41.583 42.059 0.310 0.000 0.896 264 L HN 0.377 nan 8.230 nan 0.000 0.432 265 S N -0.755 115.122 115.700 0.295 0.000 2.368 265 S HA -0.235 4.237 4.470 0.004 0.000 0.225 265 S C 2.266 176.951 174.600 0.142 0.000 1.030 265 S CA 1.251 59.602 58.200 0.251 0.000 0.999 265 S CB -0.496 62.850 63.200 0.244 0.000 0.844 265 S HN 0.293 nan 8.310 nan 0.000 0.459 266 R N 1.519 122.091 120.500 0.120 0.000 2.127 266 R HA 0.042 4.385 4.340 0.004 0.000 0.238 266 R C 1.430 177.779 176.300 0.082 0.000 1.134 266 R CA 1.572 57.724 56.100 0.087 0.000 0.975 266 R CB -1.392 28.954 30.300 0.076 0.000 0.865 266 R HN 0.697 nan 8.270 nan 0.000 0.447 267 E N -0.978 119.283 120.200 0.102 0.000 2.403 267 E HA 0.192 4.545 4.350 0.004 0.000 0.187 267 E C 1.112 177.762 176.600 0.083 0.000 1.073 267 E CA 0.582 57.038 56.400 0.094 0.000 0.888 267 E CB 0.275 30.047 29.700 0.121 0.000 1.035 267 E HN 0.676 nan 8.360 nan 0.000 0.471 268 G N 0.517 109.361 108.800 0.074 0.000 2.157 268 G HA2 -0.276 3.686 3.960 0.004 0.000 0.239 268 G HA3 -0.276 3.686 3.960 0.004 0.000 0.239 268 G C 0.436 175.353 174.900 0.028 0.000 0.982 268 G CA 0.173 45.302 45.100 0.049 0.000 0.650 268 G HN 0.200 nan 8.290 nan 0.000 0.527 269 V N 0.373 120.299 119.914 0.021 0.000 2.521 269 V HA 0.434 4.556 4.120 0.004 0.000 0.286 269 V C 1.145 177.148 176.094 -0.152 0.000 1.034 269 V CA 0.948 63.175 62.300 -0.122 0.000 1.045 269 V CB 1.481 33.135 31.823 -0.281 0.000 0.974 269 V HN 0.293 nan 8.190 nan 0.000 0.480 270 K N 2.054 122.348 120.400 -0.177 0.000 2.447 270 K HA 0.313 4.636 4.320 0.004 0.000 0.205 270 K C -0.348 176.182 176.600 -0.115 0.000 1.059 270 K CA 0.045 56.292 56.287 -0.067 0.000 1.065 270 K CB 0.498 32.990 32.500 -0.012 0.000 0.885 270 K HN 0.697 nan 8.250 nan 0.000 0.545 271 D N -0.214 119.965 120.400 -0.367 0.000 2.964 271 D HA 0.288 4.930 4.640 0.004 0.000 0.234 271 D C -0.976 174.944 176.300 -0.633 0.000 1.223 271 D CA -0.417 53.411 54.000 -0.285 0.000 0.889 271 D CB 1.764 42.475 40.800 -0.147 0.000 1.609 271 D HN -0.168 nan 8.370 nan 0.000 0.523 272 F N 0.554 120.399 119.950 -0.175 0.000 2.565 272 F HA 0.264 4.793 4.527 0.003 0.000 0.313 272 F C -0.101 175.413 175.800 -0.476 0.000 1.091 272 F CA -0.865 56.908 58.000 -0.378 0.000 0.915 272 F CB 2.009 40.705 39.000 -0.507 0.000 1.208 272 F HN 0.296 nan 8.300 nan 0.000 0.453 273 H N 2.380 121.137 119.070 -0.522 0.000 2.587 273 H HA 0.550 5.108 4.556 0.003 0.000 0.325 273 H C -1.644 173.231 175.328 -0.753 0.000 1.012 273 H CA -0.892 54.828 56.048 -0.546 0.000 1.213 273 H CB 0.748 30.278 29.762 -0.386 0.000 1.431 273 H HN 0.402 nan 8.280 nan 0.000 0.492 274 F N 4.806 124.346 119.950 -0.684 0.000 2.410 274 F HA 0.200 4.729 4.527 0.003 0.000 0.349 274 F C -0.543 174.964 175.800 -0.488 0.000 1.117 274 F CA -0.664 57.070 58.000 -0.442 0.000 1.104 274 F CB 0.637 39.578 39.000 -0.099 0.000 1.122 274 F HN 0.570 nan 8.300 nan 0.000 0.483 275 Y N 1.849 122.142 120.300 -0.011 0.000 2.594 275 Y HA 0.101 4.655 4.550 0.007 0.000 0.344 275 Y C 1.782 177.692 175.900 0.017 0.000 1.185 275 Y CA -0.819 57.274 58.100 -0.012 0.000 1.565 275 Y CB -0.325 38.148 38.460 0.022 0.000 1.415 275 Y HN 0.672 nan 8.280 nan 0.000 0.488 276 T N -2.052 112.552 114.554 0.084 0.000 2.995 276 T HA -0.087 4.266 4.350 0.004 0.000 0.269 276 T C 1.124 175.886 174.700 0.105 0.000 1.091 276 T CA 0.279 62.408 62.100 0.048 0.000 1.128 276 T CB -0.387 68.427 68.868 -0.090 0.000 0.891 276 T HN 0.661 nan 8.240 nan 0.000 0.492 277 L N 0.983 122.319 121.223 0.189 0.000 3.781 277 L HA -0.297 4.046 4.340 0.004 0.000 0.426 277 L C 0.336 177.349 176.870 0.237 0.000 1.197 277 L CA 0.455 55.509 54.840 0.358 0.000 0.907 277 L CB -2.447 39.765 42.059 0.254 0.000 1.812 277 L HN 0.432 nan 8.230 nan 0.000 0.956 278 N N -4.017 114.726 118.700 0.071 0.000 2.909 278 N HA -0.171 4.572 4.740 0.004 0.000 0.242 278 N C 0.414 175.912 175.510 -0.021 0.000 0.975 278 N CA 1.765 54.787 53.050 -0.046 0.000 0.921 278 N CB -0.768 37.433 38.487 -0.477 0.000 1.112 278 N HN 0.786 nan 8.380 nan 0.000 0.581 279 R N 0.285 120.799 120.500 0.023 0.000 2.532 279 R HA 0.911 5.253 4.340 0.004 0.000 0.295 279 R C 1.164 177.449 176.300 -0.024 0.000 0.968 279 R CA 0.181 56.276 56.100 -0.007 0.000 0.916 279 R CB 0.896 31.202 30.300 0.009 0.000 1.124 279 R HN 0.228 nan 8.270 nan 0.000 0.463 280 A N 0.536 123.320 122.820 -0.061 0.000 2.035 280 A HA 0.326 4.648 4.320 0.004 0.000 0.208 280 A C 2.253 179.792 177.584 -0.075 0.000 1.206 280 A CA 1.296 53.274 52.037 -0.098 0.000 0.773 280 A CB -0.317 18.606 19.000 -0.129 0.000 0.878 280 A HN 1.130 nan 8.150 nan 0.000 0.469 281 E N 0.398 120.558 120.200 -0.067 0.000 2.049 281 E HA -0.251 4.101 4.350 0.004 0.000 0.198 281 E C 1.947 178.544 176.600 -0.006 0.000 1.007 281 E CA 1.995 58.363 56.400 -0.053 0.000 0.809 281 E CB -0.893 28.775 29.700 -0.053 0.000 0.749 281 E HN 0.699 nan 8.360 nan 0.000 0.450 282 M N 0.344 119.940 119.600 -0.007 0.000 2.077 282 M HA -0.081 4.402 4.480 0.004 0.000 0.261 282 M C 2.776 179.050 176.300 -0.044 0.000 1.070 282 M CA 1.783 57.086 55.300 0.005 0.000 1.125 282 M CB -0.117 32.505 32.600 0.036 0.000 1.339 282 M HN 0.291 nan 8.290 nan 0.000 0.409 283 S N -0.267 115.370 115.700 -0.106 0.000 2.370 283 S HA -0.192 4.280 4.470 0.004 0.000 0.226 283 S C 1.755 176.171 174.600 -0.307 0.000 1.033 283 S CA 1.311 59.314 58.200 -0.327 0.000 1.011 283 S CB -0.531 62.479 63.200 -0.317 0.000 0.852 283 S HN 0.434 nan 8.310 nan 0.000 0.457 284 Y N 2.082 122.222 120.300 -0.267 0.000 2.145 284 Y HA -0.176 4.376 4.550 0.004 0.000 0.286 284 Y C 2.424 178.258 175.900 -0.111 0.000 1.145 284 Y CA 1.265 59.251 58.100 -0.191 0.000 1.148 284 Y CB -0.585 37.777 38.460 -0.163 0.000 0.981 284 Y HN 0.237 nan 8.280 nan 0.000 0.507 285 A N 0.183 123.070 122.820 0.111 0.000 1.898 285 A HA -0.145 4.178 4.320 0.004 0.000 0.216 285 A C 2.200 179.786 177.584 0.004 0.000 1.181 285 A CA 1.824 53.906 52.037 0.075 0.000 0.620 285 A CB -1.080 17.954 19.000 0.056 0.000 0.819 285 A HN 0.571 nan 8.150 nan 0.000 0.442 286 I N -0.559 119.970 120.570 -0.069 0.000 2.179 286 I HA -0.341 3.831 4.170 0.004 0.000 0.242 286 I C 2.524 178.559 176.117 -0.135 0.000 1.088 286 I CA 1.200 62.450 61.300 -0.085 0.000 1.357 286 I CB -0.593 37.360 38.000 -0.079 0.000 1.051 286 I HN 0.367 nan 8.210 nan 0.000 0.409 287 C N -0.117 119.034 119.300 -0.249 0.000 2.413 287 C HA -0.246 4.217 4.460 0.004 0.000 0.276 287 C C 2.822 177.717 174.990 -0.158 0.000 1.248 287 C CA 1.460 60.351 59.018 -0.212 0.000 1.742 287 C CB -1.396 26.201 27.740 -0.239 0.000 2.017 287 C HN 0.555 nan 8.230 nan 0.000 0.481 288 H N 1.299 120.222 119.070 -0.245 0.000 2.319 288 H HA -0.180 4.378 4.556 0.004 0.000 0.297 288 H C 2.355 177.624 175.328 -0.098 0.000 1.097 288 H CA 2.689 58.633 56.048 -0.173 0.000 1.285 288 H CB -0.226 29.461 29.762 -0.124 0.000 1.368 288 H HN 0.588 nan 8.280 nan 0.000 0.495 289 T N -1.640 112.915 114.554 0.001 0.000 2.881 289 T HA -0.114 4.239 4.350 0.004 0.000 0.270 289 T C 1.907 176.555 174.700 -0.086 0.000 1.068 289 T CA 1.363 63.447 62.100 -0.026 0.000 1.131 289 T CB -0.419 68.457 68.868 0.013 0.000 0.871 289 T HN 0.354 nan 8.240 nan 0.000 0.479 290 L N 0.576 121.732 121.223 -0.111 0.000 2.599 290 L HA 0.353 4.695 4.340 0.004 0.000 0.230 290 L C 2.090 178.904 176.870 -0.093 0.000 1.141 290 L CA 0.465 55.246 54.840 -0.099 0.000 0.877 290 L CB -0.470 41.514 42.059 -0.125 0.000 1.009 290 L HN 0.624 nan 8.230 nan 0.000 0.447 291 G N -0.144 108.558 108.800 -0.162 0.000 2.157 291 G HA2 -0.245 3.718 3.960 0.004 0.000 0.248 291 G HA3 -0.245 3.718 3.960 0.004 0.000 0.248 291 G C 0.219 175.032 174.900 -0.145 0.000 0.979 291 G CA -0.006 44.990 45.100 -0.173 0.000 0.650 291 G HN 0.099 nan 8.290 nan 0.000 0.529 292 V N 1.839 121.671 119.914 -0.136 0.000 2.356 292 V HA 0.589 4.711 4.120 0.004 0.000 0.258 292 V C 0.788 176.796 176.094 -0.144 0.000 1.065 292 V CA 0.105 62.346 62.300 -0.099 0.000 0.935 292 V CB 0.399 32.186 31.823 -0.060 0.000 1.061 292 V HN 0.459 nan 8.190 nan 0.000 0.484 293 R N 4.006 124.444 120.500 -0.103 0.000 2.836 293 R HA 0.631 4.973 4.340 0.004 0.000 0.269 293 R C -2.601 173.689 176.300 -0.015 0.000 1.010 293 R CA -1.753 54.299 56.100 -0.079 0.000 0.930 293 R CB 1.283 31.545 30.300 -0.062 0.000 1.218 293 R HN 0.380 nan 8.270 nan 0.000 0.473 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.136 63.100 0.061 0.000 0.800 294 P CB 0.000 31.764 31.700 0.107 0.000 0.726