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 1ltl_1_D DATA FIRST_RESID 4 DATA SEQUENCE VDKSKTLTKF EEFFSLQDYK DRVFEAIEKY PNVRSIEVDY LDLEMFDPDL DATA SEQUENCE ADLLIEKPDD VIRAAQQAIR NIDRLRKNVD LNIRFSGISN VIPLRELRSK DATA SEQUENCE FIGKFVAVDG IVRKTDEIRP RIVKAVFECR GCMRHHAVTQ STNMITEPSL DATA SEQUENCE CSECGGRSFR LLQDESEFLD TQTLKLQEPL ENLSGGEQPR QITVVLEDDL DATA SEQUENCE VDTLTPGDIV RVTGTLRTVR DERTKRFKNF IYGNYTEFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.097 176.094 0.005 0.000 1.182 4 V CA 0.000 62.301 62.300 0.001 0.000 1.235 4 V CB 0.000 31.824 31.823 0.002 0.000 1.184 5 D N 4.043 124.447 120.400 0.007 0.000 2.312 5 D HA 0.246 4.886 4.640 0.000 0.000 0.290 5 D C 0.823 177.130 176.300 0.012 0.000 1.170 5 D CA 0.191 54.194 54.000 0.005 0.000 1.085 5 D CB 0.711 41.513 40.800 0.002 0.000 1.154 5 D HN 0.306 nan 8.370 nan 0.000 0.535 6 K N 0.191 120.597 120.400 0.010 0.000 1.969 6 K HA -0.114 4.206 4.320 0.000 0.000 0.220 6 K C 2.181 178.797 176.600 0.027 0.000 1.040 6 K CA 1.205 57.500 56.287 0.013 0.000 0.981 6 K CB -1.396 31.108 32.500 0.007 0.000 0.746 6 K HN 0.426 nan 8.250 nan 0.000 0.444 7 S N 1.027 116.743 115.700 0.027 0.000 2.440 7 S HA -0.174 4.296 4.470 0.000 0.000 0.240 7 S C 1.944 176.574 174.600 0.050 0.000 1.014 7 S CA 1.640 59.862 58.200 0.037 0.000 0.980 7 S CB -0.043 63.175 63.200 0.029 0.000 0.775 7 S HN 0.341 nan 8.310 nan 0.000 0.499 8 K N -0.304 120.122 120.400 0.043 0.000 2.116 8 K HA -0.028 4.292 4.320 0.000 0.000 0.203 8 K C 1.958 178.603 176.600 0.075 0.000 1.052 8 K CA 1.525 57.841 56.287 0.047 0.000 0.952 8 K CB -0.290 32.227 32.500 0.027 0.000 0.729 8 K HN 0.379 nan 8.250 nan 0.000 0.446 9 T N 2.114 116.720 114.554 0.087 0.000 2.701 9 T HA -0.154 4.196 4.350 0.000 0.000 0.263 9 T C 1.767 176.606 174.700 0.233 0.000 1.040 9 T CA 1.309 63.498 62.100 0.148 0.000 1.147 9 T CB -0.277 68.667 68.868 0.127 0.000 0.865 9 T HN 0.223 nan 8.240 nan 0.000 0.426 10 L N 1.517 122.839 121.223 0.166 0.000 1.971 10 L HA -0.217 4.123 4.340 0.000 0.000 0.215 10 L C 2.723 179.720 176.870 0.212 0.000 1.072 10 L CA 2.303 57.249 54.840 0.177 0.000 0.758 10 L CB -1.043 41.075 42.059 0.099 0.000 0.889 10 L HN 0.438 nan 8.230 nan 0.000 0.433 11 T N -3.123 111.521 114.554 0.150 0.000 2.849 11 T HA -0.224 4.126 4.350 0.000 0.000 0.270 11 T C 1.786 176.587 174.700 0.168 0.000 1.066 11 T CA 1.590 63.772 62.100 0.137 0.000 1.130 11 T CB -0.445 68.477 68.868 0.091 0.000 0.864 11 T HN 0.417 nan 8.240 nan 0.000 0.481 12 K N -0.148 120.363 120.400 0.185 0.000 2.103 12 K HA 0.151 4.471 4.320 0.000 0.000 0.204 12 K C 1.864 178.608 176.600 0.241 0.000 1.052 12 K CA 0.890 57.291 56.287 0.189 0.000 0.945 12 K CB -0.260 32.304 32.500 0.108 0.000 0.722 12 K HN 0.298 nan 8.250 nan 0.000 0.443 13 F N 2.215 122.261 119.950 0.159 0.000 2.186 13 F HA -0.124 4.403 4.527 0.000 0.000 0.299 13 F C 2.069 177.955 175.800 0.144 0.000 1.090 13 F CA 1.294 59.362 58.000 0.113 0.000 1.307 13 F CB -0.005 39.060 39.000 0.108 0.000 1.019 13 F HN 0.064 nan 8.300 nan 0.000 0.489 14 E N -0.220 120.190 120.200 0.350 0.000 2.114 14 E HA -0.320 4.030 4.350 0.000 0.000 0.199 14 E C 2.051 178.753 176.600 0.171 0.000 1.008 14 E CA 1.682 58.243 56.400 0.268 0.000 0.810 14 E CB -0.356 29.453 29.700 0.182 0.000 0.739 14 E HN 0.534 nan 8.360 nan 0.000 0.456 15 E N 0.012 120.291 120.200 0.132 0.000 2.152 15 E HA -0.151 4.199 4.350 0.000 0.000 0.192 15 E C 1.796 178.284 176.600 -0.185 0.000 0.983 15 E CA 0.327 56.763 56.400 0.061 0.000 0.818 15 E CB -0.042 29.779 29.700 0.202 0.000 0.758 15 E HN 0.201 nan 8.360 nan 0.000 0.467 16 F N 0.120 119.719 119.950 -0.584 0.000 2.234 16 F HA -0.036 4.491 4.527 0.000 0.000 0.299 16 F C 0.959 176.440 175.800 -0.532 0.000 1.087 16 F CA 1.008 58.333 58.000 -1.126 0.000 1.340 16 F CB -0.076 38.076 39.000 -1.414 0.000 1.031 16 F HN -0.073 nan 8.300 nan 0.000 0.500 17 F N 0.111 119.874 119.950 -0.312 0.000 2.873 17 F HA 0.150 4.678 4.527 0.000 0.000 0.289 17 F C 0.913 176.608 175.800 -0.175 0.000 1.206 17 F CA -0.155 57.695 58.000 -0.251 0.000 1.401 17 F CB -0.197 38.799 39.000 -0.007 0.000 0.996 17 F HN -0.059 nan 8.300 nan 0.000 0.511 18 S N -0.501 115.163 115.700 -0.059 0.000 2.702 18 S HA 0.041 4.511 4.470 0.000 0.000 0.257 18 S C 0.693 175.244 174.600 -0.081 0.000 0.981 18 S CA -0.352 57.821 58.200 -0.044 0.000 1.414 18 S CB 0.005 63.195 63.200 -0.017 0.000 1.239 18 S HN 0.213 nan 8.310 nan 0.000 0.676 19 L N 2.780 123.904 121.223 -0.166 0.000 2.821 19 L HA 0.160 4.500 4.340 0.000 0.000 0.254 19 L C 1.363 178.187 176.870 -0.078 0.000 1.151 19 L CA 1.289 56.048 54.840 -0.136 0.000 0.937 19 L CB -0.962 40.963 42.059 -0.223 0.000 1.141 19 L HN 0.297 nan 8.230 nan 0.000 0.425 20 Q N -1.537 118.227 119.800 -0.060 0.000 2.384 20 Q HA -0.384 3.956 4.340 0.000 0.000 0.179 20 Q C 1.174 177.129 176.000 -0.074 0.000 2.853 20 Q CA 2.401 58.176 55.803 -0.046 0.000 0.358 20 Q CB -1.316 27.402 28.738 -0.033 0.000 0.345 20 Q HN 0.602 nan 8.270 nan 0.000 0.478 21 D N -0.882 119.449 120.400 -0.115 0.000 2.218 21 D HA -0.115 4.525 4.640 0.000 0.000 0.204 21 D C 1.358 177.417 176.300 -0.401 0.000 0.976 21 D CA 1.558 55.413 54.000 -0.241 0.000 0.853 21 D CB -0.134 40.505 40.800 -0.268 0.000 0.939 21 D HN 0.505 nan 8.370 nan 0.000 0.481 22 Y N -0.453 119.750 120.300 -0.162 0.000 2.426 22 Y HA 0.099 4.649 4.550 0.000 0.000 0.249 22 Y C 2.067 177.930 175.900 -0.062 0.000 1.103 22 Y CA -0.248 57.778 58.100 -0.122 0.000 1.256 22 Y CB 0.520 38.821 38.460 -0.266 0.000 1.208 22 Y HN -0.251 nan 8.280 nan 0.000 0.519 23 K N 0.948 121.372 120.400 0.040 0.000 2.031 23 K HA -0.097 4.223 4.320 0.000 0.000 0.205 23 K C 1.040 177.664 176.600 0.040 0.000 1.049 23 K CA 1.962 58.260 56.287 0.019 0.000 0.939 23 K CB -0.283 32.207 32.500 -0.016 0.000 0.717 23 K HN 0.059 nan 8.250 nan 0.000 0.438 24 D N -0.255 120.162 120.400 0.028 0.000 2.378 24 D HA -0.070 4.570 4.640 0.000 0.000 0.227 24 D C 1.340 177.669 176.300 0.048 0.000 1.012 24 D CA 0.494 54.527 54.000 0.054 0.000 0.905 24 D CB 0.294 41.105 40.800 0.018 0.000 0.895 24 D HN 0.091 nan 8.370 nan 0.000 0.532 25 R N -0.055 120.469 120.500 0.041 0.000 2.307 25 R HA 0.093 4.433 4.340 0.000 0.000 0.200 25 R C 1.609 177.955 176.300 0.077 0.000 0.893 25 R CA 0.294 56.422 56.100 0.045 0.000 1.042 25 R CB -0.251 30.061 30.300 0.020 0.000 1.059 25 R HN -0.117 nan 8.270 nan 0.000 0.530 26 V N 0.262 120.221 119.914 0.074 0.000 2.273 26 V HA -0.056 4.064 4.120 0.000 0.000 0.242 26 V C 1.912 178.083 176.094 0.129 0.000 1.035 26 V CA 1.793 64.109 62.300 0.027 0.000 1.013 26 V CB -0.586 31.199 31.823 -0.064 0.000 0.652 26 V HN 0.280 nan 8.190 nan 0.000 0.452 27 F N 0.252 120.182 119.950 -0.032 0.000 2.192 27 F HA -0.223 4.304 4.527 0.000 0.000 0.301 27 F C 2.715 178.507 175.800 -0.013 0.000 1.079 27 F CA 1.182 59.168 58.000 -0.024 0.000 1.303 27 F CB 0.192 39.181 39.000 -0.018 0.000 1.024 27 F HN 0.232 nan 8.300 nan 0.000 0.494 28 E N 0.261 120.543 120.200 0.137 0.000 2.106 28 E HA -0.182 4.168 4.350 0.000 0.000 0.192 28 E C 2.145 178.769 176.600 0.039 0.000 0.984 28 E CA 1.073 57.492 56.400 0.033 0.000 0.806 28 E CB -0.125 29.593 29.700 0.030 0.000 0.750 28 E HN 0.449 nan 8.360 nan 0.000 0.458 29 A N 0.946 123.807 122.820 0.069 0.000 1.935 29 A HA -0.056 4.264 4.320 0.000 0.000 0.214 29 A C 2.099 179.738 177.584 0.091 0.000 1.178 29 A CA 0.354 52.433 52.037 0.070 0.000 0.640 29 A CB -0.234 18.803 19.000 0.062 0.000 0.825 29 A HN 0.113 nan 8.150 nan 0.000 0.447 30 I N 0.601 121.233 120.570 0.104 0.000 2.118 30 I HA -0.244 3.926 4.170 0.000 0.000 0.241 30 I C 2.382 178.563 176.117 0.108 0.000 1.070 30 I CA 1.545 62.910 61.300 0.108 0.000 1.327 30 I CB -1.527 36.585 38.000 0.188 0.000 1.034 30 I HN 0.344 nan 8.210 nan 0.000 0.405 31 E N 0.899 121.139 120.200 0.065 0.000 2.118 31 E HA -0.231 4.119 4.350 0.000 0.000 0.195 31 E C 1.926 178.561 176.600 0.058 0.000 0.992 31 E CA 1.054 57.468 56.400 0.023 0.000 0.804 31 E CB -0.178 29.477 29.700 -0.074 0.000 0.741 31 E HN 0.231 nan 8.360 nan 0.000 0.458 32 K N -0.035 120.404 120.400 0.065 0.000 2.574 32 K HA -0.062 4.258 4.320 0.000 0.000 0.193 32 K C 0.003 176.656 176.600 0.089 0.000 1.035 32 K CA -0.051 56.272 56.287 0.060 0.000 0.982 32 K CB -0.802 31.723 32.500 0.042 0.000 0.795 32 K HN 0.079 nan 8.250 nan 0.000 0.491 33 Y N 1.519 121.822 120.300 0.006 0.000 2.610 33 Y HA 0.009 4.559 4.550 0.000 0.000 0.332 33 Y C -1.358 174.547 175.900 0.007 0.000 1.201 33 Y CA -1.478 56.627 58.100 0.010 0.000 1.465 33 Y CB 0.754 39.222 38.460 0.014 0.000 1.283 33 Y HN 0.101 nan 8.280 nan 0.000 0.563 34 P HA 0.114 nan 4.420 nan 0.000 0.266 34 P C -0.279 176.770 177.300 -0.418 0.000 1.561 34 P CA 0.194 62.783 63.100 -0.851 0.000 1.089 34 P CB 0.407 31.642 31.700 -0.775 0.000 1.534 35 N N 0.385 118.969 118.700 -0.192 0.000 2.381 35 N HA -0.009 4.731 4.740 0.000 0.000 0.182 35 N C 0.383 175.848 175.510 -0.076 0.000 1.025 35 N CA 0.859 53.845 53.050 -0.107 0.000 0.888 35 N CB 0.217 38.671 38.487 -0.054 0.000 0.965 35 N HN 0.122 nan 8.380 nan 0.000 0.438 36 V N 1.442 121.319 119.914 -0.061 0.000 2.439 36 V HA 0.246 4.366 4.120 0.000 0.000 0.277 36 V C 0.172 176.289 176.094 0.040 0.000 1.008 36 V CA -0.557 61.742 62.300 -0.003 0.000 0.846 36 V CB 1.794 33.634 31.823 0.029 0.000 1.031 36 V HN -0.139 nan 8.190 nan 0.000 0.441 37 R N 1.437 121.951 120.500 0.024 0.000 2.346 37 R HA 0.330 4.670 4.340 0.000 0.000 0.225 37 R C 0.390 176.762 176.300 0.119 0.000 0.987 37 R CA 0.156 56.320 56.100 0.106 0.000 1.106 37 R CB 0.108 30.448 30.300 0.066 0.000 1.090 37 R HN 0.635 nan 8.270 nan 0.000 0.502 38 S N -0.709 115.048 115.700 0.095 0.000 2.599 38 S HA 0.595 5.065 4.470 0.000 0.000 0.287 38 S C -0.750 173.899 174.600 0.081 0.000 1.105 38 S CA -0.686 57.568 58.200 0.089 0.000 0.899 38 S CB 2.255 65.507 63.200 0.086 0.000 1.100 38 S HN 0.009 nan 8.310 nan 0.000 0.482 39 I N 1.615 122.230 120.570 0.076 0.000 2.512 39 I HA 0.337 4.507 4.170 0.000 0.000 0.287 39 I C -0.398 175.778 176.117 0.098 0.000 1.069 39 I CA -0.322 61.028 61.300 0.083 0.000 1.056 39 I CB 2.021 40.045 38.000 0.039 0.000 1.229 39 I HN 0.586 nan 8.210 nan 0.000 0.429 40 E N 5.079 125.363 120.200 0.139 0.000 2.242 40 E HA 0.666 5.016 4.350 0.000 0.000 0.275 40 E C -1.502 175.214 176.600 0.194 0.000 1.002 40 E CA -0.590 55.892 56.400 0.136 0.000 0.841 40 E CB 1.976 31.784 29.700 0.180 0.000 1.109 40 E HN 0.307 nan 8.360 nan 0.000 0.394 41 V N 1.817 121.776 119.914 0.075 0.000 2.686 41 V HA 0.324 4.444 4.120 0.000 0.000 0.306 41 V C -0.514 175.722 176.094 0.237 0.000 1.065 41 V CA -0.441 61.973 62.300 0.190 0.000 0.894 41 V CB 1.555 33.319 31.823 -0.099 0.000 1.004 41 V HN 0.875 nan 8.190 nan 0.000 0.424 42 D N 2.057 122.676 120.400 0.364 0.000 2.339 42 D HA 0.330 4.970 4.640 0.000 0.000 0.241 42 D C 0.545 177.040 176.300 0.325 0.000 1.183 42 D CA -0.400 53.770 54.000 0.285 0.000 0.859 42 D CB 0.632 41.580 40.800 0.246 0.000 1.067 42 D HN 0.667 nan 8.370 nan 0.000 0.484 43 Y N 2.649 123.056 120.300 0.178 0.000 2.151 43 Y HA -0.193 4.357 4.550 0.000 0.000 0.284 43 Y C 2.967 178.924 175.900 0.094 0.000 1.166 43 Y CA 2.710 60.898 58.100 0.147 0.000 1.163 43 Y CB -0.632 37.883 38.460 0.091 0.000 0.974 43 Y HN 0.553 nan 8.280 nan 0.000 0.511 44 L N -0.169 121.087 121.223 0.054 0.000 2.129 44 L HA -0.167 4.173 4.340 0.000 0.000 0.212 44 L C 2.085 178.950 176.870 -0.008 0.000 1.087 44 L CA 3.186 58.007 54.840 -0.033 0.000 0.757 44 L CB -2.388 39.694 42.059 0.038 0.000 0.896 44 L HN 0.547 nan 8.230 nan 0.000 0.434 45 D N -0.873 119.590 120.400 0.104 0.000 2.137 45 D HA 0.014 4.654 4.640 0.000 0.000 0.202 45 D C 2.157 178.542 176.300 0.142 0.000 0.970 45 D CA 1.130 55.244 54.000 0.191 0.000 0.837 45 D CB -0.177 40.855 40.800 0.388 0.000 0.981 45 D HN 0.540 nan 8.370 nan 0.000 0.475 46 L N 0.663 121.903 121.223 0.029 0.000 2.017 46 L HA -0.075 4.265 4.340 0.000 0.000 0.208 46 L C 2.358 179.117 176.870 -0.185 0.000 1.073 46 L CA 2.775 57.483 54.840 -0.220 0.000 0.745 46 L CB -0.656 41.291 42.059 -0.188 0.000 0.894 46 L HN 0.445 nan 8.230 nan 0.000 0.432 47 E N -0.850 119.160 120.200 -0.317 0.000 2.136 47 E HA -0.318 4.032 4.350 0.000 0.000 0.202 47 E C 2.109 178.608 176.600 -0.169 0.000 1.019 47 E CA 2.241 58.424 56.400 -0.362 0.000 0.819 47 E CB -0.213 29.183 29.700 -0.506 0.000 0.739 47 E HN 0.602 nan 8.360 nan 0.000 0.458 48 M N -0.598 118.958 119.600 -0.074 0.000 2.254 48 M HA -0.070 4.410 4.480 0.000 0.000 0.265 48 M C 2.026 178.358 176.300 0.053 0.000 1.066 48 M CA 0.747 56.046 55.300 -0.002 0.000 1.123 48 M CB -0.141 32.490 32.600 0.052 0.000 1.388 48 M HN 0.185 nan 8.290 nan 0.000 0.425 49 F N 1.000 120.900 119.950 -0.084 0.000 2.113 49 F HA -0.069 4.458 4.527 0.000 0.000 0.297 49 F C 0.628 176.357 175.800 -0.119 0.000 1.103 49 F CA 1.215 59.172 58.000 -0.072 0.000 1.248 49 F CB 0.277 39.229 39.000 -0.080 0.000 0.999 49 F HN -0.033 nan 8.300 nan 0.000 0.475 50 D N -0.171 120.026 120.400 -0.338 0.000 2.478 50 D HA 0.176 4.816 4.640 0.000 0.000 0.240 50 D C -2.038 174.128 176.300 -0.223 0.000 1.364 50 D CA -1.746 52.011 54.000 -0.404 0.000 0.987 50 D CB 1.845 42.339 40.800 -0.510 0.000 1.328 50 D HN -0.073 nan 8.370 nan 0.000 0.584 51 P HA -0.175 nan 4.420 nan 0.000 0.215 51 P C 1.054 178.297 177.300 -0.094 0.000 1.157 51 P CA 1.807 64.834 63.100 -0.122 0.000 0.874 51 P CB 0.270 31.910 31.700 -0.100 0.000 0.790 52 D N 0.975 121.317 120.400 -0.098 0.000 2.077 52 D HA -0.133 4.507 4.640 0.000 0.000 0.193 52 D C 2.113 178.382 176.300 -0.051 0.000 0.989 52 D CA 1.364 55.324 54.000 -0.066 0.000 0.831 52 D CB -1.326 39.432 40.800 -0.070 0.000 0.979 52 D HN 0.220 nan 8.370 nan 0.000 0.449 53 L N -0.408 120.767 121.223 -0.081 0.000 2.651 53 L HA 0.146 4.486 4.340 0.000 0.000 0.236 53 L C 2.519 179.378 176.870 -0.019 0.000 1.173 53 L CA 1.224 56.032 54.840 -0.053 0.000 0.843 53 L CB -0.238 41.754 42.059 -0.113 0.000 0.964 53 L HN 0.364 nan 8.230 nan 0.000 0.454 54 A N 0.723 123.535 122.820 -0.014 0.000 1.831 54 A HA -0.192 4.128 4.320 0.000 0.000 0.213 54 A C 1.767 179.518 177.584 0.278 0.000 1.223 54 A CA 1.366 53.456 52.037 0.089 0.000 0.604 54 A CB -0.753 18.198 19.000 -0.082 0.000 0.878 54 A HN 0.637 nan 8.150 nan 0.000 0.450 55 D N -0.144 120.363 120.400 0.178 0.000 2.317 55 D HA -0.053 4.587 4.640 0.000 0.000 0.211 55 D C 1.578 177.912 176.300 0.057 0.000 0.966 55 D CA 0.512 54.603 54.000 0.151 0.000 0.876 55 D CB -0.411 40.452 40.800 0.105 0.000 0.927 55 D HN 0.358 nan 8.370 nan 0.000 0.519 56 L N -0.209 121.033 121.223 0.033 0.000 2.353 56 L HA 0.008 4.348 4.340 0.000 0.000 0.220 56 L C 1.719 178.566 176.870 -0.037 0.000 1.133 56 L CA 0.560 55.399 54.840 -0.001 0.000 0.798 56 L CB 0.002 42.062 42.059 0.002 0.000 0.922 56 L HN 0.142 nan 8.230 nan 0.000 0.445 57 L N -0.958 120.233 121.223 -0.054 0.000 2.554 57 L HA 0.038 4.378 4.340 0.000 0.000 0.226 57 L C 1.632 178.368 176.870 -0.223 0.000 1.137 57 L CA 1.189 55.909 54.840 -0.199 0.000 0.863 57 L CB 0.010 41.904 42.059 -0.275 0.000 0.985 57 L HN 0.192 nan 8.230 nan 0.000 0.451 58 I N -1.854 118.677 120.570 -0.064 0.000 3.526 58 I HA 0.075 4.245 4.170 0.000 0.000 0.294 58 I C 1.734 177.866 176.117 0.025 0.000 1.229 58 I CA 0.013 61.335 61.300 0.037 0.000 1.408 58 I CB -0.042 37.986 38.000 0.047 0.000 1.127 58 I HN 0.079 nan 8.210 nan 0.000 0.439 59 E N 1.736 121.931 120.200 -0.009 0.000 2.250 59 E HA 0.043 4.393 4.350 0.000 0.000 0.192 59 E C 0.461 177.039 176.600 -0.037 0.000 0.986 59 E CA 0.735 57.131 56.400 -0.007 0.000 0.849 59 E CB 0.241 29.938 29.700 -0.006 0.000 0.797 59 E HN 0.393 nan 8.360 nan 0.000 0.482 60 K N 0.466 120.819 120.400 -0.079 0.000 3.350 60 K HA 0.152 4.472 4.320 0.000 0.000 0.167 60 K C -2.150 174.344 176.600 -0.176 0.000 1.058 60 K CA -0.914 55.314 56.287 -0.099 0.000 0.783 60 K CB 1.912 34.369 32.500 -0.070 0.000 0.872 60 K HN -0.124 nan 8.250 nan 0.000 0.561 61 P HA -0.204 nan 4.420 nan 0.000 0.214 61 P C 0.435 177.544 177.300 -0.317 0.000 1.163 61 P CA 1.335 64.136 63.100 -0.497 0.000 0.883 61 P CB 0.282 31.498 31.700 -0.807 0.000 0.788 62 D N -0.575 119.708 120.400 -0.197 0.000 2.315 62 D HA -0.146 4.494 4.640 0.000 0.000 0.211 62 D C 1.536 177.773 176.300 -0.105 0.000 0.977 62 D CA 1.018 54.945 54.000 -0.121 0.000 0.894 62 D CB -0.374 40.372 40.800 -0.090 0.000 0.910 62 D HN 0.292 nan 8.370 nan 0.000 0.490 63 D N -1.128 119.202 120.400 -0.116 0.000 2.470 63 D HA 0.029 4.669 4.640 0.000 0.000 0.238 63 D C 2.180 178.418 176.300 -0.104 0.000 1.054 63 D CA 0.064 54.010 54.000 -0.089 0.000 0.896 63 D CB 0.890 41.650 40.800 -0.067 0.000 1.118 63 D HN 0.001 nan 8.370 nan 0.000 0.497 64 V N 1.840 121.673 119.914 -0.135 0.000 2.307 64 V HA -0.180 3.940 4.120 0.000 0.000 0.245 64 V C 2.593 178.546 176.094 -0.234 0.000 1.045 64 V CA 1.048 63.260 62.300 -0.146 0.000 1.024 64 V CB -0.280 31.472 31.823 -0.118 0.000 0.651 64 V HN 0.156 nan 8.190 nan 0.000 0.449 65 I N -0.069 120.386 120.570 -0.191 0.000 2.091 65 I HA -0.322 3.848 4.170 0.000 0.000 0.239 65 I C 2.750 178.805 176.117 -0.104 0.000 1.061 65 I CA 2.092 63.333 61.300 -0.099 0.000 1.317 65 I CB -0.539 37.448 38.000 -0.021 0.000 1.031 65 I HN 0.215 nan 8.210 nan 0.000 0.401 66 R N 1.040 121.492 120.500 -0.080 0.000 2.200 66 R HA -0.184 4.156 4.340 0.000 0.000 0.234 66 R C 2.122 178.378 176.300 -0.074 0.000 1.127 66 R CA 1.443 57.510 56.100 -0.055 0.000 0.989 66 R CB -0.111 30.163 30.300 -0.043 0.000 0.869 66 R HN 0.434 nan 8.270 nan 0.000 0.459 67 A N 0.003 122.748 122.820 -0.124 0.000 1.975 67 A HA 0.117 4.437 4.320 0.000 0.000 0.215 67 A C 2.186 179.657 177.584 -0.187 0.000 1.170 67 A CA 0.937 52.905 52.037 -0.116 0.000 0.656 67 A CB -0.264 18.679 19.000 -0.095 0.000 0.821 67 A HN 0.445 nan 8.150 nan 0.000 0.449 68 A N -0.084 122.487 122.820 -0.416 0.000 1.873 68 A HA -0.169 4.151 4.320 0.000 0.000 0.215 68 A C 2.082 179.674 177.584 0.014 0.000 1.186 68 A CA 1.512 53.263 52.037 -0.477 0.000 0.616 68 A CB -0.595 17.938 19.000 -0.777 0.000 0.823 68 A HN 0.607 nan 8.150 nan 0.000 0.442 69 Q N -1.207 118.578 119.800 -0.025 0.000 2.170 69 Q HA -0.230 4.110 4.340 0.000 0.000 0.203 69 Q C 2.029 178.021 176.000 -0.015 0.000 0.976 69 Q CA 1.539 57.335 55.803 -0.013 0.000 0.858 69 Q CB -0.153 28.580 28.738 -0.009 0.000 0.907 69 Q HN 0.649 nan 8.270 nan 0.000 0.433 70 Q N 0.028 119.825 119.800 -0.006 0.000 2.482 70 Q HA 0.063 4.404 4.340 0.000 0.000 0.209 70 Q C 1.344 177.369 176.000 0.041 0.000 0.961 70 Q CA 0.836 56.642 55.803 0.006 0.000 0.945 70 Q CB 0.064 28.804 28.738 0.003 0.000 1.012 70 Q HN 0.377 nan 8.270 nan 0.000 0.515 71 A N -0.370 122.506 122.820 0.093 0.000 1.887 71 A HA 0.052 4.372 4.320 0.000 0.000 0.212 71 A C 1.858 179.520 177.584 0.130 0.000 1.198 71 A CA 0.678 52.828 52.037 0.187 0.000 0.628 71 A CB -0.297 18.944 19.000 0.402 0.000 0.847 71 A HN 0.395 nan 8.150 nan 0.000 0.449 72 I N -0.748 119.843 120.570 0.036 0.000 2.493 72 I HA -0.188 3.982 4.170 0.000 0.000 0.254 72 I C 2.573 178.638 176.117 -0.087 0.000 1.160 72 I CA 1.156 62.380 61.300 -0.127 0.000 1.445 72 I CB -0.229 37.563 38.000 -0.346 0.000 1.086 72 I HN 0.242 nan 8.210 nan 0.000 0.433 73 R N 1.845 122.311 120.500 -0.056 0.000 2.094 73 R HA -0.188 4.152 4.340 0.000 0.000 0.239 73 R C 2.016 178.293 176.300 -0.039 0.000 1.137 73 R CA 1.965 58.033 56.100 -0.053 0.000 0.943 73 R CB -0.477 29.803 30.300 -0.034 0.000 0.850 73 R HN 0.385 nan 8.270 nan 0.000 0.433 74 N N 0.178 118.870 118.700 -0.014 0.000 2.062 74 N HA -0.115 4.625 4.740 0.000 0.000 0.191 74 N C 1.894 177.389 175.510 -0.025 0.000 1.042 74 N CA 1.856 54.901 53.050 -0.008 0.000 0.845 74 N CB -0.289 38.207 38.487 0.016 0.000 1.024 74 N HN 0.291 nan 8.380 nan 0.000 0.424 75 I N 1.095 121.651 120.570 -0.024 0.000 2.700 75 I HA -0.156 4.014 4.170 0.000 0.000 0.261 75 I C 0.245 176.295 176.117 -0.111 0.000 1.219 75 I CA 0.273 61.541 61.300 -0.054 0.000 1.463 75 I CB -0.669 37.310 38.000 -0.035 0.000 1.092 75 I HN -0.009 nan 8.210 nan 0.000 0.452 76 D N 1.533 121.873 120.400 -0.100 0.000 2.581 76 D HA -0.077 4.563 4.640 0.000 0.000 0.238 76 D C 1.437 177.670 176.300 -0.112 0.000 1.145 76 D CA 0.273 54.207 54.000 -0.110 0.000 0.866 76 D CB 0.745 41.500 40.800 -0.074 0.000 1.151 76 D HN 0.008 nan 8.370 nan 0.000 0.500 77 R N 3.429 123.822 120.500 -0.178 0.000 2.055 77 R HA -0.024 4.316 4.340 0.000 0.000 0.228 77 R C 1.927 178.239 176.300 0.020 0.000 1.143 77 R CA 0.759 56.774 56.100 -0.143 0.000 0.945 77 R CB -0.845 29.220 30.300 -0.392 0.000 0.841 77 R HN 0.567 nan 8.270 nan 0.000 0.429 78 L N 1.207 122.501 121.223 0.119 0.000 2.633 78 L HA 0.016 4.356 4.340 0.000 0.000 0.235 78 L C 0.169 177.064 176.870 0.042 0.000 1.163 78 L CA 0.002 54.904 54.840 0.104 0.000 0.859 78 L CB -0.350 41.789 42.059 0.132 0.000 0.973 78 L HN 0.162 nan 8.230 nan 0.000 0.451 79 R N 2.016 122.524 120.500 0.014 0.000 2.728 79 R HA -0.185 4.155 4.340 0.000 0.000 0.283 79 R C -0.872 175.420 176.300 -0.013 0.000 0.956 79 R CA 0.579 56.674 56.100 -0.008 0.000 0.785 79 R CB -0.995 29.303 30.300 -0.004 0.000 2.035 79 R HN 0.426 nan 8.270 nan 0.000 0.510 80 K N 1.579 121.958 120.400 -0.034 0.000 2.556 80 K HA 0.298 4.618 4.320 0.000 0.000 0.274 80 K C -0.716 175.831 176.600 -0.089 0.000 0.966 80 K CA -0.866 55.393 56.287 -0.048 0.000 0.865 80 K CB 0.834 33.311 32.500 -0.039 0.000 1.444 80 K HN 0.127 nan 8.250 nan 0.000 0.433 81 N N 1.270 119.920 118.700 -0.084 0.000 2.938 81 N HA 0.026 4.766 4.740 0.000 0.000 0.286 81 N C 0.278 175.665 175.510 -0.205 0.000 1.316 81 N CA 0.145 53.134 53.050 -0.102 0.000 1.063 81 N CB -0.581 37.875 38.487 -0.051 0.000 1.388 81 N HN 0.451 nan 8.380 nan 0.000 0.545 82 V N -1.662 118.054 119.914 -0.330 0.000 2.637 82 V HA 0.234 4.354 4.120 0.000 0.000 0.296 82 V C 0.291 176.121 176.094 -0.440 0.000 1.046 82 V CA -0.315 61.560 62.300 -0.709 0.000 1.066 82 V CB 1.255 32.665 31.823 -0.687 0.000 0.968 82 V HN 0.038 nan 8.190 nan 0.000 0.483 83 D N 4.473 124.633 120.400 -0.400 0.000 2.440 83 D HA 0.517 5.157 4.640 0.000 0.000 0.252 83 D C -0.595 175.753 176.300 0.080 0.000 1.180 83 D CA -0.091 53.865 54.000 -0.074 0.000 0.894 83 D CB 1.817 42.632 40.800 0.024 0.000 1.111 83 D HN 0.571 nan 8.370 nan 0.000 0.544 84 L N 2.205 123.452 121.223 0.041 0.000 2.307 84 L HA 0.330 4.670 4.340 0.000 0.000 0.282 84 L C 0.678 177.598 176.870 0.084 0.000 1.051 84 L CA -0.842 54.058 54.840 0.100 0.000 0.804 84 L CB 1.148 43.234 42.059 0.046 0.000 1.197 84 L HN 0.062 nan 8.230 nan 0.000 0.431 85 N N 4.500 123.265 118.700 0.109 0.000 2.405 85 N HA 0.220 4.960 4.740 0.000 0.000 0.260 85 N C -0.340 175.230 175.510 0.101 0.000 1.152 85 N CA 0.044 53.162 53.050 0.114 0.000 0.948 85 N CB 1.059 39.618 38.487 0.119 0.000 1.111 85 N HN 0.470 nan 8.380 nan 0.000 0.485 86 I N 3.954 124.584 120.570 0.100 0.000 2.372 86 I HA 0.038 4.208 4.170 0.000 0.000 0.298 86 I C 1.008 177.157 176.117 0.054 0.000 1.137 86 I CA -0.246 61.088 61.300 0.057 0.000 1.314 86 I CB -0.005 38.046 38.000 0.086 0.000 1.444 86 I HN 0.115 nan 8.210 nan 0.000 0.541 87 R N 5.325 125.853 120.500 0.047 0.000 2.580 87 R HA 0.538 4.878 4.340 0.000 0.000 0.267 87 R C -0.908 175.354 176.300 -0.063 0.000 1.125 87 R CA -0.431 55.764 56.100 0.159 0.000 1.188 87 R CB 0.683 31.131 30.300 0.248 0.000 1.155 87 R HN 0.273 nan 8.270 nan 0.000 0.586 88 F N -0.505 119.565 119.950 0.200 0.000 2.557 88 F HA 0.188 4.715 4.527 0.000 0.000 0.316 88 F C -0.008 175.564 175.800 -0.380 0.000 1.141 88 F CA -0.632 57.396 58.000 0.047 0.000 0.922 88 F CB 1.925 41.023 39.000 0.163 0.000 1.194 88 F HN 0.406 nan 8.300 nan 0.000 0.443 89 S N 1.823 117.347 115.700 -0.293 0.000 2.480 89 S HA 0.680 5.150 4.470 0.000 0.000 0.286 89 S C 0.182 174.621 174.600 -0.268 0.000 1.180 89 S CA -0.419 57.343 58.200 -0.730 0.000 1.075 89 S CB 1.311 64.279 63.200 -0.386 0.000 0.996 89 S HN 1.421 nan 8.310 nan 0.000 0.487 90 G N 2.902 111.520 108.800 -0.303 0.000 2.427 90 G HA2 -0.141 3.819 3.960 0.000 0.000 0.189 90 G HA3 -0.141 3.819 3.960 0.000 0.000 0.189 90 G C -0.315 174.599 174.900 0.023 0.000 0.418 90 G CA 0.130 45.189 45.100 -0.067 0.000 0.950 90 G HN 1.314 nan 8.290 nan 0.000 0.372 91 I N 0.471 121.001 120.570 -0.067 0.000 2.569 91 I HA 0.616 4.786 4.170 0.000 0.000 0.296 91 I C 1.344 177.453 176.117 -0.012 0.000 1.028 91 I CA -0.655 60.574 61.300 -0.119 0.000 1.082 91 I CB 1.692 39.388 38.000 -0.506 0.000 1.264 91 I HN 0.548 nan 8.210 nan 0.000 0.429 92 S N 4.004 119.792 115.700 0.146 0.000 2.557 92 S HA -0.255 4.215 4.470 0.000 0.000 0.225 92 S C 0.920 175.528 174.600 0.013 0.000 1.092 92 S CA 1.327 59.594 58.200 0.111 0.000 1.310 92 S CB -1.206 62.109 63.200 0.190 0.000 1.147 92 S HN 0.950 nan 8.310 nan 0.000 0.402 93 N N 3.168 121.867 118.700 -0.001 0.000 2.355 93 N HA 0.012 4.752 4.740 0.000 0.000 0.282 93 N C -0.759 174.689 175.510 -0.103 0.000 1.374 93 N CA 0.069 53.097 53.050 -0.037 0.000 0.929 93 N CB -0.274 38.203 38.487 -0.017 0.000 1.278 93 N HN 0.338 nan 8.380 nan 0.000 0.491 94 V N 3.337 123.197 119.914 -0.090 0.000 2.481 94 V HA 0.403 4.523 4.120 0.000 0.000 0.286 94 V C 0.536 176.541 176.094 -0.149 0.000 1.042 94 V CA -0.788 61.441 62.300 -0.118 0.000 0.928 94 V CB 1.043 32.823 31.823 -0.073 0.000 0.986 94 V HN 0.508 nan 8.190 nan 0.000 0.462 95 I N 6.579 127.022 120.570 -0.211 0.000 2.693 95 I HA 0.549 4.719 4.170 0.000 0.000 0.303 95 I C -2.321 173.701 176.117 -0.159 0.000 1.025 95 I CA -2.233 58.915 61.300 -0.253 0.000 1.086 95 I CB 2.244 39.923 38.000 -0.536 0.000 1.268 95 I HN 0.455 nan 8.210 nan 0.000 0.440 96 P HA 0.193 nan 4.420 nan 0.000 0.284 96 P C 0.761 178.030 177.300 -0.051 0.000 1.253 96 P CA -0.439 62.626 63.100 -0.058 0.000 0.800 96 P CB 1.392 33.077 31.700 -0.025 0.000 0.961 97 L N 2.399 123.601 121.223 -0.035 0.000 2.351 97 L HA -0.163 4.177 4.340 0.000 0.000 0.220 97 L C 2.545 179.417 176.870 0.003 0.000 1.127 97 L CA 1.320 56.149 54.840 -0.019 0.000 0.786 97 L CB -0.233 41.820 42.059 -0.010 0.000 0.914 97 L HN 0.413 nan 8.230 nan 0.000 0.443 98 R N -0.225 120.280 120.500 0.008 0.000 2.100 98 R HA -0.060 4.280 4.340 0.000 0.000 0.220 98 R C 1.136 177.464 176.300 0.047 0.000 1.091 98 R CA 0.906 57.021 56.100 0.025 0.000 0.986 98 R CB 0.107 30.420 30.300 0.022 0.000 0.888 98 R HN 0.417 nan 8.270 nan 0.000 0.444 99 E N 0.741 120.975 120.200 0.057 0.000 2.320 99 E HA 0.053 4.404 4.350 0.000 0.000 0.189 99 E C -0.532 176.195 176.600 0.211 0.000 1.100 99 E CA -0.155 56.320 56.400 0.126 0.000 1.009 99 E CB 0.318 30.113 29.700 0.158 0.000 1.145 99 E HN 0.277 nan 8.360 nan 0.000 0.454 100 L N 2.048 123.352 121.223 0.134 0.000 2.422 100 L HA 0.216 4.556 4.340 0.000 0.000 0.256 100 L C 0.262 177.231 176.870 0.165 0.000 1.202 100 L CA -0.167 54.776 54.840 0.172 0.000 1.119 100 L CB -0.221 41.877 42.059 0.065 0.000 1.383 100 L HN -0.031 nan 8.230 nan 0.000 0.411 101 R N -0.271 120.346 120.500 0.195 0.000 2.730 101 R HA 0.253 4.593 4.340 0.000 0.000 0.228 101 R C 1.391 177.718 176.300 0.044 0.000 1.312 101 R CA -0.223 55.926 56.100 0.082 0.000 1.093 101 R CB 0.433 30.752 30.300 0.032 0.000 1.583 101 R HN 0.311 nan 8.270 nan 0.000 0.535 102 S N 0.019 115.707 115.700 -0.020 0.000 2.653 102 S HA -0.055 4.416 4.470 0.000 0.000 0.233 102 S C 1.232 175.759 174.600 -0.121 0.000 0.970 102 S CA 0.565 58.731 58.200 -0.058 0.000 0.947 102 S CB -0.142 63.013 63.200 -0.075 0.000 0.771 102 S HN 0.360 nan 8.310 nan 0.000 0.538 103 K N 0.522 120.794 120.400 -0.214 0.000 2.305 103 K HA 0.148 4.468 4.320 0.000 0.000 0.199 103 K C 0.133 176.381 176.600 -0.587 0.000 1.047 103 K CA 0.637 56.654 56.287 -0.450 0.000 0.976 103 K CB -0.076 32.032 32.500 -0.653 0.000 0.765 103 K HN 0.586 nan 8.250 nan 0.000 0.474 104 F N 0.317 120.250 119.950 -0.028 0.000 2.682 104 F HA 0.306 4.833 4.527 0.000 0.000 0.308 104 F C 0.633 176.413 175.800 -0.034 0.000 1.093 104 F CA -0.620 57.364 58.000 -0.025 0.000 1.244 104 F CB 0.370 39.358 39.000 -0.020 0.000 1.052 104 F HN -0.251 nan 8.300 nan 0.000 0.573 105 I N 1.692 122.308 120.570 0.077 0.000 2.919 105 I HA -0.041 4.129 4.170 0.000 0.000 0.299 105 I C 1.433 177.553 176.117 0.004 0.000 1.221 105 I CA 1.349 62.659 61.300 0.016 0.000 1.424 105 I CB -0.385 37.595 38.000 -0.034 0.000 1.358 105 I HN 0.546 nan 8.210 nan 0.000 0.551 106 G N 4.477 113.276 108.800 -0.001 0.000 2.176 106 G HA2 -0.207 3.753 3.960 0.000 0.000 0.253 106 G HA3 -0.207 3.753 3.960 0.000 0.000 0.253 106 G C 0.205 175.117 174.900 0.020 0.000 0.979 106 G CA -0.318 44.777 45.100 -0.009 0.000 0.641 106 G HN 0.491 nan 8.290 nan 0.000 0.530 107 K N -0.303 120.143 120.400 0.077 0.000 2.185 107 K HA 0.586 4.906 4.320 0.000 0.000 0.240 107 K C -0.316 176.396 176.600 0.187 0.000 0.983 107 K CA -1.138 55.221 56.287 0.120 0.000 0.873 107 K CB 1.064 33.679 32.500 0.192 0.000 1.118 107 K HN 0.115 nan 8.250 nan 0.000 0.441 108 F N 1.647 121.570 119.950 -0.046 0.000 2.445 108 F HA 0.174 4.701 4.527 0.000 0.000 0.359 108 F C -0.126 175.610 175.800 -0.107 0.000 1.101 108 F CA -0.619 57.326 58.000 -0.091 0.000 1.177 108 F CB 0.672 39.571 39.000 -0.169 0.000 1.110 108 F HN -0.054 nan 8.300 nan 0.000 0.522 109 V N 4.147 124.001 119.914 -0.100 0.000 2.962 109 V HA 0.747 4.867 4.120 0.000 0.000 0.313 109 V C -0.712 175.218 176.094 -0.273 0.000 1.099 109 V CA -0.934 61.236 62.300 -0.218 0.000 0.971 109 V CB 1.894 33.598 31.823 -0.199 0.000 1.028 109 V HN 0.787 nan 8.190 nan 0.000 0.430 110 A N 2.667 125.338 122.820 -0.248 0.000 2.343 110 A HA 0.911 5.231 4.320 0.000 0.000 0.308 110 A C -1.195 176.304 177.584 -0.142 0.000 1.092 110 A CA -0.511 51.412 52.037 -0.189 0.000 0.751 110 A CB 1.585 20.476 19.000 -0.183 0.000 1.203 110 A HN 0.760 nan 8.150 nan 0.000 0.452 111 V N 2.280 122.134 119.914 -0.101 0.000 2.789 111 V HA 0.427 4.547 4.120 0.000 0.000 0.311 111 V C -1.115 174.948 176.094 -0.052 0.000 1.073 111 V CA -0.805 61.447 62.300 -0.080 0.000 0.921 111 V CB 2.276 34.055 31.823 -0.075 0.000 1.009 111 V HN 0.952 nan 8.190 nan 0.000 0.426 112 D N 1.815 122.190 120.400 -0.042 0.000 2.163 112 D HA 0.791 5.431 4.640 0.000 0.000 0.248 112 D C 0.326 176.611 176.300 -0.025 0.000 1.035 112 D CA 0.032 54.015 54.000 -0.028 0.000 0.872 112 D CB 1.960 42.749 40.800 -0.019 0.000 1.183 112 D HN 0.988 nan 8.370 nan 0.000 0.445 113 G N -0.115 108.671 108.800 -0.024 0.000 2.441 113 G HA2 0.394 4.354 3.960 0.000 0.000 0.294 113 G HA3 0.394 4.354 3.960 0.000 0.000 0.294 113 G C -1.544 173.344 174.900 -0.021 0.000 1.393 113 G CA -0.907 44.181 45.100 -0.019 0.000 0.796 113 G HN 0.434 nan 8.290 nan 0.000 0.494 114 I N 1.655 122.215 120.570 -0.015 0.000 2.307 114 I HA 0.278 4.448 4.170 0.000 0.000 0.287 114 I C 0.807 176.913 176.117 -0.018 0.000 1.054 114 I CA -0.738 60.553 61.300 -0.016 0.000 1.218 114 I CB 1.394 39.389 38.000 -0.009 0.000 1.398 114 I HN 0.299 nan 8.210 nan 0.000 0.475 115 V N 7.821 127.718 119.914 -0.029 0.000 2.557 115 V HA 0.015 4.135 4.120 0.000 0.000 0.301 115 V C 1.053 177.135 176.094 -0.021 0.000 1.026 115 V CA 0.723 63.005 62.300 -0.030 0.000 1.137 115 V CB 0.881 32.675 31.823 -0.048 0.000 0.917 115 V HN 0.910 nan 8.190 nan 0.000 0.484 116 R N 4.550 125.042 120.500 -0.014 0.000 1.864 116 R HA 0.327 4.667 4.340 0.000 0.000 0.174 116 R C 0.279 176.572 176.300 -0.011 0.000 1.773 116 R CA -0.380 55.715 56.100 -0.010 0.000 1.381 116 R CB 0.111 30.409 30.300 -0.004 0.000 1.066 116 R HN 0.640 nan 8.270 nan 0.000 0.482 117 K N 0.788 121.183 120.400 -0.008 0.000 2.237 117 K HA 0.160 4.480 4.320 0.000 0.000 0.270 117 K C -1.028 175.564 176.600 -0.013 0.000 1.015 117 K CA 0.457 56.738 56.287 -0.009 0.000 0.949 117 K CB 1.623 34.120 32.500 -0.006 0.000 0.976 117 K HN 0.202 nan 8.250 nan 0.000 0.472 118 T N 2.731 117.277 114.554 -0.013 0.000 3.241 118 T HA 0.188 4.538 4.350 0.000 0.000 0.387 118 T C -1.007 173.685 174.700 -0.014 0.000 1.451 118 T CA -0.884 61.206 62.100 -0.016 0.000 1.363 118 T CB 0.006 68.863 68.868 -0.018 0.000 1.074 118 T HN 0.477 nan 8.240 nan 0.000 0.598 119 D N 2.191 122.583 120.400 -0.013 0.000 2.370 119 D HA 0.170 4.810 4.640 0.000 0.000 0.235 119 D C 0.731 177.024 176.300 -0.012 0.000 1.228 119 D CA 0.112 54.105 54.000 -0.013 0.000 0.884 119 D CB 0.582 41.373 40.800 -0.014 0.000 1.201 119 D HN 0.379 nan 8.370 nan 0.000 0.456 120 E N -0.184 120.010 120.200 -0.011 0.000 2.425 120 E HA 0.191 4.541 4.350 0.000 0.000 0.258 120 E C -0.187 176.408 176.600 -0.009 0.000 1.151 120 E CA 0.094 56.487 56.400 -0.010 0.000 0.958 120 E CB 0.351 30.045 29.700 -0.010 0.000 0.968 120 E HN 0.299 nan 8.360 nan 0.000 0.451 121 I N 2.218 122.784 120.570 -0.008 0.000 2.377 121 I HA 0.207 4.377 4.170 0.000 0.000 0.282 121 I C 0.020 176.137 176.117 -0.001 0.000 1.091 121 I CA -0.327 60.970 61.300 -0.004 0.000 1.207 121 I CB 0.163 38.160 38.000 -0.006 0.000 1.429 121 I HN 0.183 nan 8.210 nan 0.000 0.491 122 R N 6.369 126.873 120.500 0.005 0.000 2.500 122 R HA 0.505 4.845 4.340 0.000 0.000 0.277 122 R C -2.371 173.951 176.300 0.036 0.000 1.026 122 R CA -1.415 54.692 56.100 0.012 0.000 1.058 122 R CB 0.715 31.023 30.300 0.013 0.000 1.078 122 R HN 0.263 nan 8.270 nan 0.000 0.509 123 P HA 0.267 nan 4.420 nan 0.000 0.281 123 P C -1.427 175.997 177.300 0.207 0.000 1.264 123 P CA -0.631 62.542 63.100 0.122 0.000 0.824 123 P CB 1.324 33.068 31.700 0.073 0.000 1.092 124 R N 0.419 121.076 120.500 0.261 0.000 2.739 124 R HA 0.570 4.910 4.340 0.000 0.000 0.271 124 R C -0.966 175.353 176.300 0.031 0.000 1.010 124 R CA -0.913 55.287 56.100 0.167 0.000 0.897 124 R CB 0.991 31.337 30.300 0.076 0.000 1.236 124 R HN 0.262 nan 8.270 nan 0.000 0.466 125 I N 3.849 124.286 120.570 -0.222 0.000 2.416 125 I HA 0.074 4.244 4.170 0.000 0.000 0.288 125 I C 1.348 177.325 176.117 -0.234 0.000 1.051 125 I CA -0.434 60.562 61.300 -0.508 0.000 1.375 125 I CB 1.715 39.373 38.000 -0.569 0.000 1.407 125 I HN 0.628 nan 8.210 nan 0.000 0.516 126 V N 2.355 122.155 119.914 -0.191 0.000 2.922 126 V HA 0.182 4.302 4.120 0.000 0.000 0.242 126 V C 0.767 176.810 176.094 -0.084 0.000 1.094 126 V CA 0.381 62.633 62.300 -0.080 0.000 1.106 126 V CB -0.359 31.455 31.823 -0.015 0.000 0.799 126 V HN 0.720 nan 8.190 nan 0.000 0.474 127 K N 1.468 121.794 120.400 -0.124 0.000 2.572 127 K HA 0.711 5.031 4.320 0.000 0.000 0.244 127 K C -0.557 175.943 176.600 -0.167 0.000 0.965 127 K CA -0.273 55.957 56.287 -0.094 0.000 0.943 127 K CB 1.399 33.870 32.500 -0.049 0.000 1.154 127 K HN 0.468 nan 8.250 nan 0.000 0.447 128 A N 3.255 125.969 122.820 -0.176 0.000 2.331 128 A HA 0.462 4.782 4.320 0.000 0.000 0.283 128 A C -0.554 176.827 177.584 -0.339 0.000 1.142 128 A CA -0.549 51.279 52.037 -0.348 0.000 0.812 128 A CB 0.956 19.693 19.000 -0.438 0.000 1.074 128 A HN 0.446 nan 8.150 nan 0.000 0.497 129 V N 3.110 122.773 119.914 -0.418 0.000 2.398 129 V HA 0.500 4.620 4.120 0.000 0.000 0.286 129 V C -0.795 175.061 176.094 -0.397 0.000 1.026 129 V CA -0.098 62.056 62.300 -0.245 0.000 0.868 129 V CB 0.720 32.464 31.823 -0.133 0.000 0.982 129 V HN 0.714 nan 8.190 nan 0.000 0.443 130 F N 1.997 121.915 119.950 -0.053 0.000 2.538 130 F HA 0.530 5.057 4.527 0.000 0.000 0.325 130 F C 0.349 176.156 175.800 0.012 0.000 1.066 130 F CA -0.780 57.215 58.000 -0.009 0.000 0.946 130 F CB 1.611 40.623 39.000 0.019 0.000 1.199 130 F HN 0.428 nan 8.300 nan 0.000 0.473 131 E N 1.436 121.769 120.200 0.223 0.000 2.133 131 E HA 0.276 4.626 4.350 0.000 0.000 0.274 131 E C -1.199 175.593 176.600 0.320 0.000 0.930 131 E CA -0.667 55.818 56.400 0.143 0.000 0.770 131 E CB 1.382 31.092 29.700 0.015 0.000 1.104 131 E HN 0.793 nan 8.360 nan 0.000 0.403 132 C N 6.044 125.562 119.300 0.362 0.000 2.627 132 C HA 0.244 4.704 4.460 0.000 0.000 0.404 132 C C 1.473 176.445 174.990 -0.030 0.000 1.340 132 C CA -0.320 58.756 59.018 0.096 0.000 1.758 132 C CB -0.696 27.155 27.740 0.186 0.000 2.501 132 C HN 0.923 nan 8.230 nan 0.000 0.588 133 R N 3.544 123.944 120.500 -0.166 0.000 2.328 133 R HA 0.012 4.352 4.340 0.000 0.000 0.207 133 R C 2.027 178.273 176.300 -0.089 0.000 1.056 133 R CA 1.096 57.140 56.100 -0.093 0.000 1.016 133 R CB -0.044 30.193 30.300 -0.104 0.000 0.872 133 R HN 0.967 nan 8.270 nan 0.000 0.471 134 G N 0.361 109.085 108.800 -0.126 0.000 2.441 134 G HA2 -0.176 3.784 3.960 0.000 0.000 0.212 134 G HA3 -0.176 3.784 3.960 0.000 0.000 0.212 134 G C 1.287 176.173 174.900 -0.023 0.000 1.164 134 G CA 0.765 45.816 45.100 -0.082 0.000 0.811 134 G HN 0.512 nan 8.290 nan 0.000 0.535 135 C N -2.341 116.966 119.300 0.012 0.000 3.525 135 C HA 0.555 5.015 4.460 0.000 0.000 0.289 135 C C 1.279 176.310 174.990 0.068 0.000 1.496 135 C CA -0.084 58.958 59.018 0.040 0.000 1.804 135 C CB 0.205 27.978 27.740 0.055 0.000 2.708 135 C HN 0.301 nan 8.230 nan 0.000 0.642 136 M N -0.486 119.166 119.600 0.087 0.000 2.908 136 M HA -0.162 4.318 4.480 0.000 0.000 0.191 136 M C 0.239 176.663 176.300 0.207 0.000 0.619 136 M CA 1.241 56.620 55.300 0.133 0.000 0.709 136 M CB -2.624 30.030 32.600 0.091 0.000 2.554 136 M HN 0.723 nan 8.290 nan 0.000 0.356 137 R N 0.014 120.638 120.500 0.207 0.000 2.637 137 R HA 0.393 4.733 4.340 0.000 0.000 0.269 137 R C 0.053 176.573 176.300 0.366 0.000 1.089 137 R CA -0.389 55.824 56.100 0.189 0.000 1.177 137 R CB 0.588 30.936 30.300 0.080 0.000 1.091 137 R HN 0.145 nan 8.270 nan 0.000 0.540 138 H N 0.727 119.765 119.070 -0.054 0.000 2.458 138 H HA 0.334 4.890 4.556 0.000 0.000 0.330 138 H C -0.810 174.407 175.328 -0.185 0.000 1.111 138 H CA -0.382 55.663 56.048 -0.005 0.000 1.245 138 H CB 1.066 30.831 29.762 0.006 0.000 1.456 138 H HN 0.455 nan 8.280 nan 0.000 0.488 139 H N 0.228 119.427 119.070 0.214 0.000 2.679 139 H HA 0.644 5.201 4.556 0.000 0.000 0.360 139 H C -0.682 174.730 175.328 0.140 0.000 1.105 139 H CA -0.738 55.397 56.048 0.146 0.000 1.196 139 H CB 1.711 31.525 29.762 0.087 0.000 1.636 139 H HN 0.781 nan 8.280 nan 0.000 0.531 140 A N 2.605 125.538 122.820 0.189 0.000 2.312 140 A HA 0.705 5.026 4.320 0.000 0.000 0.326 140 A C -0.900 176.760 177.584 0.126 0.000 1.172 140 A CA -0.616 51.498 52.037 0.128 0.000 0.821 140 A CB 0.736 19.775 19.000 0.064 0.000 1.166 140 A HN 0.461 nan 8.150 nan 0.000 0.493 141 V N 1.937 121.931 119.914 0.132 0.000 2.612 141 V HA 0.311 4.431 4.120 0.000 0.000 0.301 141 V C 0.063 176.190 176.094 0.056 0.000 1.059 141 V CA -0.564 61.795 62.300 0.097 0.000 0.886 141 V CB 1.893 33.797 31.823 0.134 0.000 1.007 141 V HN 0.952 nan 8.190 nan 0.000 0.426 142 T N 5.432 119.998 114.554 0.020 0.000 2.870 142 T HA 0.250 4.600 4.350 0.000 0.000 0.300 142 T C -0.113 174.585 174.700 -0.004 0.000 0.989 142 T CA -0.147 61.953 62.100 0.000 0.000 1.139 142 T CB 0.382 69.248 68.868 -0.004 0.000 0.920 142 T HN 0.556 nan 8.240 nan 0.000 0.537 143 Q N 1.613 121.403 119.800 -0.017 0.000 2.235 143 Q HA 0.442 4.782 4.340 0.000 0.000 0.256 143 Q C 0.801 176.784 176.000 -0.028 0.000 0.951 143 Q CA -0.525 55.267 55.803 -0.019 0.000 0.890 143 Q CB 1.861 30.579 28.738 -0.032 0.000 1.279 143 Q HN 0.800 nan 8.270 nan 0.000 0.444 144 S N -1.388 114.292 115.700 -0.033 0.000 2.554 144 S HA 0.226 4.696 4.470 0.000 0.000 0.227 144 S C 0.965 175.535 174.600 -0.049 0.000 1.050 144 S CA 0.480 58.642 58.200 -0.063 0.000 0.927 144 S CB 0.199 63.347 63.200 -0.087 0.000 0.859 144 S HN 0.748 nan 8.310 nan 0.000 0.494 145 T N 1.570 116.113 114.554 -0.017 0.000 2.844 145 T HA 0.629 4.979 4.350 0.000 0.000 0.274 145 T C 0.295 174.990 174.700 -0.009 0.000 0.991 145 T CA -0.698 61.400 62.100 -0.003 0.000 0.983 145 T CB 0.328 69.206 68.868 0.016 0.000 1.310 145 T HN 0.079 nan 8.240 nan 0.000 0.596 146 N N -0.616 118.074 118.700 -0.015 0.000 2.322 146 N HA 0.174 4.914 4.740 0.000 0.000 0.194 146 N C -0.318 175.186 175.510 -0.009 0.000 1.126 146 N CA 0.064 53.106 53.050 -0.013 0.000 0.845 146 N CB -0.311 38.165 38.487 -0.017 0.000 0.976 146 N HN 0.534 nan 8.380 nan 0.000 0.475 147 M N 0.968 120.566 119.600 -0.004 0.000 2.101 147 M HA 0.271 4.751 4.480 0.000 0.000 0.340 147 M C -0.680 175.631 176.300 0.018 0.000 1.057 147 M CA -1.008 54.295 55.300 0.006 0.000 0.984 147 M CB 1.411 34.015 32.600 0.006 0.000 1.560 147 M HN -0.079 nan 8.290 nan 0.000 0.435 148 I N 2.995 123.584 120.570 0.032 0.000 2.775 148 I HA -0.038 4.133 4.170 0.000 0.000 0.290 148 I C 0.464 176.637 176.117 0.094 0.000 1.203 148 I CA 1.125 62.471 61.300 0.077 0.000 1.433 148 I CB 0.692 38.755 38.000 0.105 0.000 1.354 148 I HN 0.564 nan 8.210 nan 0.000 0.579 149 T N 6.688 121.308 114.554 0.110 0.000 2.833 149 T HA 0.290 4.641 4.350 0.000 0.000 0.297 149 T C -0.223 174.418 174.700 -0.099 0.000 1.015 149 T CA -0.756 61.351 62.100 0.013 0.000 0.963 149 T CB 0.352 69.211 68.868 -0.015 0.000 0.955 149 T HN 0.467 nan 8.240 nan 0.000 0.449 150 E N 3.411 123.446 120.200 -0.276 0.000 2.392 150 E HA 0.197 4.548 4.350 0.000 0.000 0.259 150 E C -2.220 173.932 176.600 -0.747 0.000 1.108 150 E CA -1.696 54.214 56.400 -0.817 0.000 0.916 150 E CB 0.192 29.583 29.700 -0.514 0.000 0.989 150 E HN 0.306 nan 8.360 nan 0.000 0.432 151 P HA -0.001 nan 4.420 nan 0.000 0.270 151 P C 0.121 177.127 177.300 -0.491 0.000 1.223 151 P CA 0.113 62.709 63.100 -0.841 0.000 0.785 151 P CB 0.689 31.613 31.700 -1.293 0.000 0.923 152 S N 0.379 115.918 115.700 -0.269 0.000 2.338 152 S HA -0.011 4.459 4.470 0.000 0.000 0.218 152 S C 0.860 175.450 174.600 -0.016 0.000 1.032 152 S CA 1.029 59.160 58.200 -0.115 0.000 0.999 152 S CB -0.663 62.487 63.200 -0.082 0.000 0.905 152 S HN 0.570 nan 8.310 nan 0.000 0.439 153 L N -1.870 119.351 121.223 -0.003 0.000 2.568 153 L HA 0.659 4.999 4.340 0.000 0.000 0.257 153 L C -1.149 175.792 176.870 0.117 0.000 1.024 153 L CA -1.246 53.665 54.840 0.118 0.000 0.854 153 L CB 1.646 43.731 42.059 0.043 0.000 1.460 153 L HN 0.123 nan 8.230 nan 0.000 0.409 154 C N 1.883 121.285 119.300 0.169 0.000 2.373 154 C HA 0.422 4.882 4.460 0.000 0.000 0.354 154 C C 1.871 176.902 174.990 0.068 0.000 1.249 154 C CA 0.354 59.412 59.018 0.066 0.000 1.784 154 C CB 0.054 27.837 27.740 0.072 0.000 2.408 154 C HN 0.970 nan 8.230 nan 0.000 0.542 155 S N 3.595 119.349 115.700 0.089 0.000 2.447 155 S HA -0.104 4.366 4.470 0.000 0.000 0.233 155 S C 1.383 176.042 174.600 0.098 0.000 1.006 155 S CA 1.049 59.302 58.200 0.087 0.000 0.957 155 S CB -0.158 63.097 63.200 0.093 0.000 0.773 155 S HN 0.894 nan 8.310 nan 0.000 0.507 156 E N 1.194 121.482 120.200 0.147 0.000 2.076 156 E HA -0.023 4.328 4.350 0.000 0.000 0.190 156 E C 2.218 178.863 176.600 0.075 0.000 0.979 156 E CA 1.351 57.820 56.400 0.115 0.000 0.807 156 E CB -0.431 29.358 29.700 0.148 0.000 0.761 156 E HN 0.872 nan 8.360 nan 0.000 0.454 157 C N -2.258 117.084 119.300 0.070 0.000 3.642 157 C HA 0.698 5.158 4.460 0.000 0.000 0.305 157 C C 1.599 176.596 174.990 0.011 0.000 1.492 157 C CA 0.341 59.380 59.018 0.034 0.000 1.809 157 C CB 0.288 28.044 27.740 0.026 0.000 2.639 157 C HN 0.449 nan 8.230 nan 0.000 0.672 158 G N 0.969 109.778 108.800 0.015 0.000 2.179 158 G HA2 0.049 4.009 3.960 0.000 0.000 0.260 158 G HA3 0.049 4.009 3.960 0.000 0.000 0.260 158 G C 0.573 175.452 174.900 -0.035 0.000 0.977 158 G CA 0.285 45.384 45.100 -0.002 0.000 0.641 158 G HN 1.386 nan 8.290 nan 0.000 0.533 159 G N -0.864 107.892 108.800 -0.074 0.000 2.559 159 G HA2 0.434 4.394 3.960 0.000 0.000 0.235 159 G HA3 0.434 4.394 3.960 0.000 0.000 0.235 159 G C 0.652 175.420 174.900 -0.220 0.000 1.266 159 G CA 0.104 45.097 45.100 -0.179 0.000 0.847 159 G HN 0.472 nan 8.290 nan 0.000 0.583 160 R N -0.393 119.955 120.500 -0.253 0.000 2.549 160 R HA 0.203 4.543 4.340 0.000 0.000 0.344 160 R C 0.477 176.638 176.300 -0.231 0.000 0.979 160 R CA -0.090 55.926 56.100 -0.139 0.000 1.140 160 R CB 0.901 31.177 30.300 -0.041 0.000 1.377 160 R HN 0.423 nan 8.270 nan 0.000 0.541 161 S N 0.448 115.833 115.700 -0.523 0.000 2.478 161 S HA 0.643 5.114 4.470 0.000 0.000 0.312 161 S C -1.027 173.150 174.600 -0.705 0.000 1.094 161 S CA -0.548 57.422 58.200 -0.382 0.000 1.081 161 S CB 0.550 63.628 63.200 -0.204 0.000 1.007 161 S HN 0.061 nan 8.310 nan 0.000 0.475 162 F N 2.413 122.340 119.950 -0.039 0.000 2.593 162 F HA 0.633 5.160 4.527 0.000 0.000 0.320 162 F C 0.382 176.247 175.800 0.108 0.000 1.060 162 F CA -0.994 57.017 58.000 0.017 0.000 0.940 162 F CB 1.608 40.555 39.000 -0.089 0.000 1.268 162 F HN 0.405 nan 8.300 nan 0.000 0.475 163 R N 2.219 122.936 120.500 0.362 0.000 2.480 163 R HA 0.537 4.877 4.340 0.000 0.000 0.306 163 R C -1.658 174.798 176.300 0.261 0.000 0.958 163 R CA -0.948 55.301 56.100 0.248 0.000 0.861 163 R CB 1.708 32.084 30.300 0.126 0.000 1.171 163 R HN 0.743 nan 8.270 nan 0.000 0.445 164 L N 5.627 126.952 121.223 0.170 0.000 2.410 164 L HA 0.258 4.598 4.340 0.000 0.000 0.273 164 L C -0.902 175.880 176.870 -0.146 0.000 1.152 164 L CA 0.346 55.098 54.840 -0.147 0.000 0.855 164 L CB 0.661 42.597 42.059 -0.206 0.000 1.129 164 L HN 0.597 nan 8.230 nan 0.000 0.463 165 L N 6.345 127.430 121.223 -0.230 0.000 2.360 165 L HA 0.262 4.602 4.340 0.000 0.000 0.265 165 L C 1.272 178.067 176.870 -0.125 0.000 1.066 165 L CA -0.171 54.585 54.840 -0.141 0.000 0.929 165 L CB 0.790 42.753 42.059 -0.159 0.000 1.306 165 L HN 0.846 nan 8.230 nan 0.000 0.434 166 Q N 1.241 120.998 119.800 -0.072 0.000 2.077 166 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 166 Q C 0.885 176.925 176.000 0.068 0.000 0.989 166 Q CA 2.082 57.883 55.803 -0.004 0.000 0.853 166 Q CB 0.297 29.078 28.738 0.071 0.000 0.907 166 Q HN 0.639 nan 8.270 nan 0.000 0.418 167 D N 0.090 120.522 120.400 0.053 0.000 2.354 167 D HA -0.134 4.506 4.640 0.000 0.000 0.216 167 D C 0.618 176.957 176.300 0.064 0.000 0.970 167 D CA 0.986 55.027 54.000 0.068 0.000 0.905 167 D CB 0.038 40.866 40.800 0.046 0.000 0.903 167 D HN 0.497 nan 8.370 nan 0.000 0.508 168 E N -0.421 119.796 120.200 0.029 0.000 2.526 168 E HA 0.127 4.477 4.350 0.000 0.000 0.208 168 E C 0.028 176.625 176.600 -0.005 0.000 0.997 168 E CA -0.109 56.307 56.400 0.027 0.000 0.961 168 E CB 0.779 30.497 29.700 0.030 0.000 1.030 168 E HN -0.050 nan 8.360 nan 0.000 0.483 169 S N 1.099 116.778 115.700 -0.034 0.000 2.646 169 S HA 0.236 4.706 4.470 0.000 0.000 0.276 169 S C -0.047 174.511 174.600 -0.069 0.000 1.222 169 S CA -0.477 57.643 58.200 -0.134 0.000 1.014 169 S CB 1.341 64.354 63.200 -0.312 0.000 0.991 169 S HN 0.097 nan 8.310 nan 0.000 0.533 170 E N 0.631 120.753 120.200 -0.130 0.000 2.191 170 E HA 0.437 4.787 4.350 0.000 0.000 0.278 170 E C -1.223 175.305 176.600 -0.120 0.000 0.972 170 E CA -0.288 56.108 56.400 -0.006 0.000 0.804 170 E CB 0.881 30.590 29.700 0.015 0.000 1.110 170 E HN 0.353 nan 8.360 nan 0.000 0.394 171 F N 1.735 121.685 119.950 0.000 0.000 2.497 171 F HA 0.569 5.096 4.527 0.000 0.000 0.331 171 F C 0.051 175.859 175.800 0.015 0.000 1.060 171 F CA -0.762 57.240 58.000 0.003 0.000 0.989 171 F CB 0.964 39.961 39.000 -0.004 0.000 1.245 171 F HN 0.169 nan 8.300 nan 0.000 0.486 172 L N 0.876 122.230 121.223 0.220 0.000 2.424 172 L HA 0.357 4.697 4.340 0.000 0.000 0.258 172 L C -1.278 175.668 176.870 0.128 0.000 0.995 172 L CA -0.999 53.924 54.840 0.139 0.000 0.821 172 L CB 2.437 44.560 42.059 0.106 0.000 1.383 172 L HN 0.485 nan 8.230 nan 0.000 0.410 173 D N 1.391 121.844 120.400 0.088 0.000 2.351 173 D HA 0.273 4.913 4.640 0.000 0.000 0.251 173 D C -0.476 175.863 176.300 0.065 0.000 1.137 173 D CA 0.313 54.353 54.000 0.066 0.000 0.879 173 D CB 1.785 42.607 40.800 0.037 0.000 1.181 173 D HN 0.372 nan 8.370 nan 0.000 0.448 174 T N 2.079 116.667 114.554 0.058 0.000 2.863 174 T HA 0.425 4.775 4.350 0.000 0.000 0.285 174 T C -0.394 174.321 174.700 0.025 0.000 1.009 174 T CA -0.692 61.439 62.100 0.053 0.000 0.989 174 T CB 2.291 71.195 68.868 0.060 0.000 1.004 174 T HN 0.286 nan 8.240 nan 0.000 0.455 175 Q N 1.193 121.001 119.800 0.015 0.000 2.315 175 Q HA 0.574 4.914 4.340 0.000 0.000 0.273 175 Q C -1.238 174.758 176.000 -0.008 0.000 1.053 175 Q CA -0.657 55.145 55.803 -0.002 0.000 0.817 175 Q CB 2.088 30.821 28.738 -0.010 0.000 1.326 175 Q HN 0.691 nan 8.270 nan 0.000 0.423 176 T N 2.877 117.422 114.554 -0.015 0.000 2.823 176 T HA 0.689 5.039 4.350 0.000 0.000 0.279 176 T C -0.971 173.722 174.700 -0.012 0.000 0.998 176 T CA -0.251 61.837 62.100 -0.019 0.000 0.994 176 T CB 0.769 69.615 68.868 -0.036 0.000 0.960 176 T HN 0.455 nan 8.240 nan 0.000 0.448 177 L N 3.041 124.263 121.223 -0.002 0.000 2.225 177 L HA 0.810 5.150 4.340 0.000 0.000 0.257 177 L C -0.520 176.355 176.870 0.009 0.000 1.101 177 L CA -0.896 53.942 54.840 -0.003 0.000 1.073 177 L CB 1.390 43.442 42.059 -0.011 0.000 1.627 177 L HN 0.534 nan 8.230 nan 0.000 0.518 178 K N 0.695 121.098 120.400 0.005 0.000 2.523 178 K HA 0.651 4.971 4.320 0.000 0.000 0.257 178 K C -1.958 174.646 176.600 0.006 0.000 0.932 178 K CA -0.483 55.812 56.287 0.013 0.000 0.812 178 K CB 2.407 34.912 32.500 0.009 0.000 1.326 178 K HN 0.306 nan 8.250 nan 0.000 0.433 179 L N 1.960 123.190 121.223 0.013 0.000 2.385 179 L HA 0.406 4.746 4.340 0.000 0.000 0.273 179 L C -0.787 176.087 176.870 0.007 0.000 0.990 179 L CA -0.211 54.631 54.840 0.004 0.000 0.821 179 L CB 1.938 43.999 42.059 0.003 0.000 1.279 179 L HN 0.503 nan 8.230 nan 0.000 0.412 180 Q N 2.433 122.234 119.800 0.001 0.000 2.257 180 Q HA 0.425 4.766 4.340 0.000 0.000 0.262 180 Q C -0.771 175.229 176.000 0.000 0.000 0.997 180 Q CA -0.852 54.953 55.803 0.003 0.000 0.873 180 Q CB 1.926 30.665 28.738 0.002 0.000 1.312 180 Q HN 0.528 nan 8.270 nan 0.000 0.450 181 E N 2.911 123.112 120.200 0.003 0.000 2.436 181 E HA -0.011 4.339 4.350 0.000 0.000 0.262 181 E C -2.089 174.510 176.600 -0.001 0.000 1.063 181 E CA -1.177 55.223 56.400 0.001 0.000 0.944 181 E CB 0.181 29.884 29.700 0.004 0.000 0.950 181 E HN 0.277 nan 8.360 nan 0.000 0.444 182 P HA -0.005 nan 4.420 nan 0.000 0.274 182 P C 0.375 177.676 177.300 0.001 0.000 1.291 182 P CA 0.278 63.377 63.100 -0.002 0.000 0.815 182 P CB 0.472 32.170 31.700 -0.004 0.000 0.897 183 L N 3.043 124.267 121.223 0.002 0.000 2.081 183 L HA -0.183 4.157 4.340 0.000 0.000 0.212 183 L C 1.867 178.739 176.870 0.004 0.000 1.080 183 L CA 1.504 56.346 54.840 0.004 0.000 0.754 183 L CB -0.815 41.247 42.059 0.004 0.000 0.893 183 L HN 0.449 nan 8.230 nan 0.000 0.433 184 E N 0.057 120.260 120.200 0.004 0.000 3.187 184 E HA -0.111 4.239 4.350 0.000 0.000 0.297 184 E C 0.130 176.733 176.600 0.005 0.000 1.515 184 E CA 0.161 56.564 56.400 0.005 0.000 1.641 184 E CB -0.283 29.421 29.700 0.006 0.000 1.314 184 E HN 0.424 nan 8.360 nan 0.000 0.462 185 N N 0.624 119.327 118.700 0.005 0.000 1.903 185 N HA 0.078 4.818 4.740 0.000 0.000 0.220 185 N C -0.776 174.737 175.510 0.006 0.000 1.427 185 N CA -0.133 52.920 53.050 0.005 0.000 0.697 185 N CB 0.496 38.986 38.487 0.005 0.000 1.097 185 N HN 0.238 nan 8.380 nan 0.000 0.564 186 L N 1.757 122.983 121.223 0.006 0.000 2.290 186 L HA 0.330 4.670 4.340 0.000 0.000 0.284 186 L C 0.540 177.415 176.870 0.007 0.000 1.078 186 L CA -0.086 54.758 54.840 0.007 0.000 0.815 186 L CB 1.235 43.298 42.059 0.007 0.000 1.162 186 L HN -0.122 nan 8.230 nan 0.000 0.435 187 S N 2.836 118.541 115.700 0.008 0.000 3.919 187 S HA 0.248 4.718 4.470 0.000 0.000 0.245 187 S C 0.762 175.366 174.600 0.007 0.000 1.344 187 S CA -0.164 58.040 58.200 0.007 0.000 0.896 187 S CB -0.216 62.989 63.200 0.007 0.000 1.557 187 S HN 0.942 nan 8.310 nan 0.000 0.468 188 G N 1.179 109.983 108.800 0.006 0.000 2.775 188 G HA2 0.077 4.037 3.960 0.000 0.000 0.205 188 G HA3 0.077 4.037 3.960 0.000 0.000 0.205 188 G C 0.990 175.893 174.900 0.006 0.000 0.201 188 G CA -0.067 45.036 45.100 0.006 0.000 1.125 188 G HN 1.513 nan 8.290 nan 0.000 0.534 189 G N 1.479 110.283 108.800 0.006 0.000 2.213 189 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 189 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 189 G C 0.286 175.190 174.900 0.007 0.000 0.991 189 G CA 0.732 45.836 45.100 0.006 0.000 0.629 189 G HN 1.234 nan 8.290 nan 0.000 0.517 190 E N 1.039 121.243 120.200 0.008 0.000 2.338 190 E HA 0.418 4.768 4.350 0.000 0.000 0.272 190 E C -0.072 176.533 176.600 0.008 0.000 1.029 190 E CA -0.078 56.327 56.400 0.008 0.000 0.872 190 E CB 0.554 30.259 29.700 0.009 0.000 1.015 190 E HN 0.529 nan 8.360 nan 0.000 0.417 191 Q N 3.337 123.143 119.800 0.009 0.000 2.274 191 Q HA 0.229 4.569 4.340 0.000 0.000 0.256 191 Q C -2.164 173.841 176.000 0.010 0.000 0.927 191 Q CA -1.971 53.837 55.803 0.009 0.000 0.939 191 Q CB 0.472 29.215 28.738 0.009 0.000 1.201 191 Q HN 0.309 nan 8.270 nan 0.000 0.426 192 P HA -0.092 nan 4.420 nan 0.000 0.260 192 P C -0.684 176.623 177.300 0.011 0.000 1.185 192 P CA 0.190 63.295 63.100 0.009 0.000 0.763 192 P CB 0.588 32.292 31.700 0.007 0.000 0.776 193 R N 3.049 123.558 120.500 0.014 0.000 2.480 193 R HA 0.031 4.371 4.340 0.000 0.000 0.303 193 R C 0.626 176.937 176.300 0.019 0.000 0.985 193 R CA 0.448 56.559 56.100 0.019 0.000 1.051 193 R CB 0.112 30.424 30.300 0.021 0.000 0.935 193 R HN 0.544 nan 8.270 nan 0.000 0.410 194 Q N 2.791 122.605 119.800 0.023 0.000 2.293 194 Q HA 0.466 4.806 4.340 0.000 0.000 0.261 194 Q C -0.562 175.460 176.000 0.037 0.000 0.960 194 Q CA -0.456 55.362 55.803 0.025 0.000 0.882 194 Q CB 2.339 31.091 28.738 0.022 0.000 1.275 194 Q HN 0.533 nan 8.270 nan 0.000 0.445 195 I N 0.765 121.360 120.570 0.042 0.000 2.828 195 I HA 0.418 4.588 4.170 0.000 0.000 0.302 195 I C -0.762 175.400 176.117 0.076 0.000 1.101 195 I CA -0.508 60.831 61.300 0.064 0.000 1.031 195 I CB 2.499 40.535 38.000 0.061 0.000 1.231 195 I HN 0.511 nan 8.210 nan 0.000 0.427 196 T N 5.210 119.835 114.554 0.118 0.000 2.909 196 T HA 0.503 4.853 4.350 0.000 0.000 0.289 196 T C -0.479 174.329 174.700 0.180 0.000 1.005 196 T CA -0.392 61.783 62.100 0.125 0.000 1.084 196 T CB 1.592 70.532 68.868 0.120 0.000 0.975 196 T HN 0.295 nan 8.240 nan 0.000 0.509 197 V N 2.540 122.531 119.914 0.128 0.000 2.735 197 V HA 0.522 4.642 4.120 0.000 0.000 0.310 197 V C -0.541 175.625 176.094 0.120 0.000 1.061 197 V CA -0.810 61.577 62.300 0.144 0.000 0.913 197 V CB 2.281 34.140 31.823 0.060 0.000 1.005 197 V HN 0.708 nan 8.190 nan 0.000 0.428 198 V N 5.591 125.609 119.914 0.174 0.000 2.378 198 V HA 0.501 4.621 4.120 0.000 0.000 0.288 198 V C -0.404 175.684 176.094 -0.011 0.000 1.016 198 V CA -0.400 61.965 62.300 0.108 0.000 0.840 198 V CB 1.445 33.408 31.823 0.234 0.000 0.994 198 V HN 0.612 nan 8.190 nan 0.000 0.431 199 L N 5.040 126.243 121.223 -0.035 0.000 2.307 199 L HA 0.681 5.021 4.340 0.000 0.000 0.284 199 L C -0.032 176.810 176.870 -0.047 0.000 1.023 199 L CA -0.277 54.511 54.840 -0.085 0.000 0.810 199 L CB 1.698 43.718 42.059 -0.065 0.000 1.231 199 L HN 0.627 nan 8.230 nan 0.000 0.423 200 E N 1.723 121.883 120.200 -0.067 0.000 2.340 200 E HA 0.317 4.667 4.350 0.000 0.000 0.273 200 E C -0.930 175.685 176.600 0.026 0.000 0.891 200 E CA -0.700 55.711 56.400 0.020 0.000 0.757 200 E CB 2.464 32.236 29.700 0.120 0.000 1.231 200 E HN 0.646 nan 8.360 nan 0.000 0.439 201 D N 1.025 121.451 120.400 0.044 0.000 4.344 201 D HA -0.309 4.331 4.640 0.000 0.000 0.144 201 D C 0.936 177.247 176.300 0.018 0.000 0.730 201 D CA 2.038 56.062 54.000 0.041 0.000 1.156 201 D CB -0.843 39.996 40.800 0.065 0.000 0.570 201 D HN 0.664 nan 8.370 nan 0.000 0.533 202 D N -0.082 120.332 120.400 0.022 0.000 2.106 202 D HA -0.125 4.515 4.640 0.000 0.000 0.191 202 D C 1.729 178.027 176.300 -0.002 0.000 0.997 202 D CA 1.599 55.607 54.000 0.013 0.000 0.834 202 D CB -0.268 40.551 40.800 0.032 0.000 0.956 202 D HN 0.463 nan 8.370 nan 0.000 0.448 203 L N 1.189 122.404 121.223 -0.014 0.000 2.713 203 L HA 0.104 4.444 4.340 0.000 0.000 0.245 203 L C 0.289 177.134 176.870 -0.042 0.000 1.169 203 L CA -0.386 54.430 54.840 -0.040 0.000 0.962 203 L CB 0.109 42.129 42.059 -0.064 0.000 1.161 203 L HN -0.201 nan 8.230 nan 0.000 0.427 204 V N 0.573 120.472 119.914 -0.024 0.000 2.546 204 V HA 0.049 4.169 4.120 0.000 0.000 0.284 204 V C 0.688 176.768 176.094 -0.023 0.000 1.050 204 V CA 0.023 62.311 62.300 -0.021 0.000 0.981 204 V CB 1.196 33.015 31.823 -0.006 0.000 0.990 204 V HN 0.486 nan 8.190 nan 0.000 0.474 205 D N 2.784 123.168 120.400 -0.027 0.000 2.800 205 D HA -0.176 4.464 4.640 0.000 0.000 0.232 205 D C 1.133 177.414 176.300 -0.031 0.000 1.137 205 D CA 1.398 55.383 54.000 -0.026 0.000 0.718 205 D CB -0.698 40.092 40.800 -0.017 0.000 1.084 205 D HN 0.751 nan 8.370 nan 0.000 0.432 206 T N -1.145 113.379 114.554 -0.050 0.000 3.010 206 T HA 0.194 4.544 4.350 0.000 0.000 0.252 206 T C 0.572 175.213 174.700 -0.097 0.000 1.047 206 T CA 0.163 62.224 62.100 -0.065 0.000 1.140 206 T CB 0.316 69.130 68.868 -0.090 0.000 0.885 206 T HN 0.047 nan 8.240 nan 0.000 0.464 207 L N 3.265 124.423 121.223 -0.108 0.000 2.272 207 L HA 0.360 4.700 4.340 0.000 0.000 0.289 207 L C 0.759 177.584 176.870 -0.076 0.000 1.032 207 L CA -0.430 54.335 54.840 -0.125 0.000 0.810 207 L CB 0.962 42.937 42.059 -0.140 0.000 1.205 207 L HN 0.182 nan 8.230 nan 0.000 0.422 208 T N 0.878 115.394 114.554 -0.063 0.000 2.868 208 T HA 0.341 4.691 4.350 0.000 0.000 0.292 208 T C -2.280 172.399 174.700 -0.035 0.000 1.028 208 T CA -1.756 60.323 62.100 -0.035 0.000 1.059 208 T CB 0.714 69.572 68.868 -0.017 0.000 0.991 208 T HN 0.434 nan 8.240 nan 0.000 0.531 209 P HA 0.255 nan 4.420 nan 0.000 0.245 209 P C 0.275 177.564 177.300 -0.017 0.000 1.670 209 P CA 0.260 63.348 63.100 -0.020 0.000 1.146 209 P CB -0.887 30.804 31.700 -0.014 0.000 1.954 210 G N 1.307 110.093 108.800 -0.024 0.000 2.273 210 G HA2 0.078 4.039 3.960 0.000 0.000 0.208 210 G HA3 0.078 4.039 3.960 0.000 0.000 0.208 210 G C -1.357 173.530 174.900 -0.021 0.000 1.779 210 G CA -0.780 44.309 45.100 -0.018 0.000 1.173 210 G HN 0.281 nan 8.290 nan 0.000 0.616 211 D N -0.246 120.133 120.400 -0.034 0.000 2.837 211 D HA 0.784 5.424 4.640 0.000 0.000 0.294 211 D C -0.413 175.867 176.300 -0.032 0.000 1.158 211 D CA -0.504 53.472 54.000 -0.039 0.000 1.073 211 D CB 1.211 41.955 40.800 -0.094 0.000 1.419 211 D HN 0.259 nan 8.370 nan 0.000 0.584 212 I N 1.085 121.635 120.570 -0.033 0.000 2.595 212 I HA 0.349 4.519 4.170 0.000 0.000 0.276 212 I C -1.006 175.091 176.117 -0.032 0.000 1.109 212 I CA -0.525 60.764 61.300 -0.018 0.000 1.084 212 I CB 1.506 39.511 38.000 0.010 0.000 1.206 212 I HN 0.235 nan 8.210 nan 0.000 0.486 213 V N 1.979 121.857 119.914 -0.060 0.000 3.049 213 V HA 0.661 4.782 4.120 0.000 0.000 0.309 213 V C -0.537 175.527 176.094 -0.050 0.000 1.148 213 V CA -0.974 61.280 62.300 -0.077 0.000 0.990 213 V CB 2.337 34.048 31.823 -0.187 0.000 1.039 213 V HN 0.589 nan 8.190 nan 0.000 0.430 214 R N 1.815 122.302 120.500 -0.022 0.000 2.204 214 R HA 0.635 4.975 4.340 0.000 0.000 0.341 214 R C -1.178 175.120 176.300 -0.003 0.000 1.035 214 R CA -0.302 55.795 56.100 -0.004 0.000 0.887 214 R CB 1.460 31.779 30.300 0.031 0.000 1.114 214 R HN 0.865 nan 8.270 nan 0.000 0.473 215 V N 6.090 125.985 119.914 -0.032 0.000 2.333 215 V HA 0.257 4.377 4.120 0.000 0.000 0.274 215 V C 0.381 176.452 176.094 -0.038 0.000 1.028 215 V CA -0.191 62.089 62.300 -0.035 0.000 0.851 215 V CB 1.334 33.123 31.823 -0.056 0.000 1.000 215 V HN 0.955 nan 8.190 nan 0.000 0.456 216 T N 4.038 118.585 114.554 -0.011 0.000 2.771 216 T HA 0.912 5.262 4.350 0.000 0.000 0.290 216 T C 0.503 175.132 174.700 -0.118 0.000 1.005 216 T CA 0.239 62.250 62.100 -0.148 0.000 0.944 216 T CB 1.415 70.137 68.868 -0.244 0.000 1.147 216 T HN 2.005 nan 8.240 nan 0.000 0.534 217 G N -0.614 108.052 108.800 -0.225 0.000 2.340 217 G HA2 0.373 4.333 3.960 0.000 0.000 0.282 217 G HA3 0.373 4.333 3.960 0.000 0.000 0.282 217 G C -0.951 174.122 174.900 0.288 0.000 1.312 217 G CA -0.420 44.745 45.100 0.107 0.000 0.942 217 G HN 0.962 nan 8.290 nan 0.000 0.495 218 T N 0.597 115.358 114.554 0.344 0.000 2.797 218 T HA 0.563 4.913 4.350 0.000 0.000 0.279 218 T C -0.283 174.466 174.700 0.081 0.000 0.991 218 T CA -0.367 61.894 62.100 0.269 0.000 0.979 218 T CB 1.828 70.841 68.868 0.242 0.000 0.943 218 T HN 0.924 nan 8.240 nan 0.000 0.444 219 L N 4.253 125.487 121.223 0.018 0.000 2.313 219 L HA 0.548 4.888 4.340 0.000 0.000 0.282 219 L C 0.043 176.797 176.870 -0.192 0.000 1.092 219 L CA 0.402 55.187 54.840 -0.091 0.000 0.831 219 L CB -0.079 41.977 42.059 -0.005 0.000 1.159 219 L HN 0.591 nan 8.230 nan 0.000 0.442 220 R N 2.003 122.219 120.500 -0.473 0.000 2.869 220 R HA 0.813 5.153 4.340 0.000 0.000 0.263 220 R C -1.032 175.013 176.300 -0.426 0.000 1.066 220 R CA -0.638 55.166 56.100 -0.493 0.000 0.960 220 R CB 2.108 32.022 30.300 -0.643 0.000 1.221 220 R HN 0.686 nan 8.270 nan 0.000 0.474 221 T N -1.879 112.635 114.554 -0.066 0.000 2.909 221 T HA 0.640 4.990 4.350 0.000 0.000 0.299 221 T C -0.684 174.259 174.700 0.405 0.000 1.073 221 T CA -0.868 61.357 62.100 0.208 0.000 0.999 221 T CB 1.657 70.650 68.868 0.208 0.000 1.098 221 T HN 0.400 nan 8.240 nan 0.000 0.477 222 V N 0.200 120.369 119.914 0.426 0.000 2.623 222 V HA 0.848 4.968 4.120 0.000 0.000 0.304 222 V C -0.207 175.926 176.094 0.065 0.000 1.054 222 V CA -1.248 61.210 62.300 0.264 0.000 0.882 222 V CB 1.645 33.587 31.823 0.198 0.000 1.002 222 V HN 1.278 nan 8.190 nan 0.000 0.424 223 R N 2.010 122.375 120.500 -0.224 0.000 2.543 223 R HA 0.516 4.856 4.340 0.000 0.000 0.268 223 R C -0.617 175.521 176.300 -0.270 0.000 1.067 223 R CA -0.240 55.528 56.100 -0.555 0.000 1.142 223 R CB 0.945 30.444 30.300 -1.335 0.000 1.110 223 R HN 0.884 nan 8.270 nan 0.000 0.549 224 D N -0.200 120.063 120.400 -0.228 0.000 2.264 224 D HA 0.080 4.720 4.640 0.000 0.000 0.249 224 D C 0.391 176.616 176.300 -0.126 0.000 1.070 224 D CA -0.308 53.615 54.000 -0.129 0.000 0.912 224 D CB 1.020 41.769 40.800 -0.086 0.000 1.193 224 D HN 0.423 nan 8.370 nan 0.000 0.427 225 E N 2.126 122.277 120.200 -0.082 0.000 2.285 225 E HA -0.079 4.271 4.350 0.000 0.000 0.194 225 E C 1.521 178.090 176.600 -0.052 0.000 0.997 225 E CA 0.494 56.855 56.400 -0.065 0.000 0.845 225 E CB 0.128 29.802 29.700 -0.044 0.000 0.782 225 E HN 0.361 nan 8.360 nan 0.000 0.491 226 R N 0.556 121.028 120.500 -0.047 0.000 2.062 226 R HA 0.004 4.344 4.340 0.000 0.000 0.218 226 R C 2.023 178.302 176.300 -0.035 0.000 1.161 226 R CA 1.892 57.972 56.100 -0.034 0.000 0.994 226 R CB -0.520 29.765 30.300 -0.025 0.000 0.888 226 R HN 0.180 nan 8.270 nan 0.000 0.442 227 T N -2.161 112.367 114.554 -0.042 0.000 3.069 227 T HA 0.249 4.599 4.350 0.000 0.000 0.252 227 T C 0.752 175.420 174.700 -0.053 0.000 1.053 227 T CA 0.323 62.402 62.100 -0.036 0.000 0.964 227 T CB 0.313 69.168 68.868 -0.022 0.000 1.005 227 T HN 0.225 nan 8.240 nan 0.000 0.532 228 K N 0.628 120.967 120.400 -0.101 0.000 3.510 228 K HA -0.207 4.113 4.320 0.000 0.000 0.312 228 K C -0.087 176.386 176.600 -0.212 0.000 1.271 228 K CA 0.966 57.150 56.287 -0.171 0.000 1.002 228 K CB -1.862 30.593 32.500 -0.075 0.000 1.262 228 K HN 0.425 nan 8.250 nan 0.000 0.424 229 R N 0.663 121.104 120.500 -0.098 0.000 2.513 229 R HA 0.103 4.443 4.340 0.000 0.000 0.333 229 R C -0.201 176.071 176.300 -0.046 0.000 0.925 229 R CA 0.422 56.511 56.100 -0.017 0.000 1.072 229 R CB -0.504 29.802 30.300 0.009 0.000 0.914 229 R HN 0.089 nan 8.270 nan 0.000 0.408 230 F N 2.515 122.485 119.950 0.035 0.000 2.443 230 F HA 0.222 4.749 4.527 0.000 0.000 0.353 230 F C 1.169 177.003 175.800 0.057 0.000 1.101 230 F CA 0.464 58.493 58.000 0.047 0.000 1.226 230 F CB 0.823 39.846 39.000 0.039 0.000 1.140 230 F HN 0.322 nan 8.300 nan 0.000 0.557 231 K N 1.975 122.528 120.400 0.254 0.000 2.349 231 K HA 0.518 4.838 4.320 0.000 0.000 0.243 231 K C -1.050 175.691 176.600 0.236 0.000 1.058 231 K CA -0.829 55.577 56.287 0.198 0.000 0.871 231 K CB 1.472 34.060 32.500 0.147 0.000 1.337 231 K HN 0.656 nan 8.250 nan 0.000 0.469 232 N N 0.010 118.833 118.700 0.205 0.000 2.380 232 N HA 0.568 5.308 4.740 0.000 0.000 0.290 232 N C -1.498 174.176 175.510 0.273 0.000 1.236 232 N CA -0.564 52.591 53.050 0.176 0.000 0.780 232 N CB 1.775 40.309 38.487 0.078 0.000 1.438 232 N HN 0.428 nan 8.380 nan 0.000 0.491 233 F N -1.565 118.436 119.950 0.086 0.000 2.770 233 F HA 0.598 5.125 4.527 0.000 0.000 0.313 233 F C -2.136 173.723 175.800 0.098 0.000 1.154 233 F CA -1.105 56.944 58.000 0.081 0.000 0.923 233 F CB 0.794 39.844 39.000 0.083 0.000 1.301 233 F HN 0.201 nan 8.300 nan 0.000 0.449 234 I N 2.518 123.186 120.570 0.163 0.000 2.378 234 I HA 0.244 4.414 4.170 0.000 0.000 0.291 234 I C -1.346 174.936 176.117 0.275 0.000 0.992 234 I CA -0.992 60.355 61.300 0.077 0.000 1.154 234 I CB 1.602 39.637 38.000 0.057 0.000 1.315 234 I HN 0.654 nan 8.210 nan 0.000 0.448 235 Y N 6.111 126.485 120.300 0.122 0.000 2.539 235 Y HA 0.400 4.950 4.550 0.000 0.000 0.352 235 Y C 0.990 176.995 175.900 0.175 0.000 1.004 235 Y CA -0.751 57.489 58.100 0.234 0.000 1.278 235 Y CB 0.349 38.933 38.460 0.207 0.000 1.136 235 Y HN 0.683 nan 8.280 nan 0.000 0.528 236 G N 4.713 113.381 108.800 -0.220 0.000 2.349 236 G HA2 -0.100 3.860 3.960 0.000 0.000 0.232 236 G HA3 -0.100 3.860 3.960 0.000 0.000 0.232 236 G C 0.458 175.235 174.900 -0.204 0.000 1.240 236 G CA 0.153 45.136 45.100 -0.195 0.000 0.870 236 G HN 0.808 nan 8.290 nan 0.000 0.528 237 N N 0.061 118.753 118.700 -0.014 0.000 2.591 237 N HA -0.015 4.726 4.740 0.000 0.000 0.275 237 N C -0.896 174.741 175.510 0.213 0.000 0.863 237 N CA -0.007 53.121 53.050 0.129 0.000 1.019 237 N CB 0.404 39.074 38.487 0.306 0.000 1.674 237 N HN 0.544 nan 8.380 nan 0.000 1.001 238 Y N 1.139 121.462 120.300 0.038 0.000 2.462 238 Y HA 0.567 5.117 4.550 0.000 0.000 0.346 238 Y C -1.273 174.614 175.900 -0.021 0.000 0.976 238 Y CA -0.234 57.882 58.100 0.028 0.000 1.044 238 Y CB 1.994 40.492 38.460 0.062 0.000 1.230 238 Y HN -0.175 nan 8.280 nan 0.000 0.455 239 T N 5.500 119.643 114.554 -0.685 0.000 2.879 239 T HA 0.250 4.600 4.350 0.000 0.000 0.290 239 T C -0.866 173.459 174.700 -0.625 0.000 0.993 239 T CA -0.752 61.059 62.100 -0.482 0.000 0.975 239 T CB 1.492 70.147 68.868 -0.355 0.000 0.981 239 T HN 0.738 nan 8.240 nan 0.000 0.439 240 E N 1.543 121.544 120.200 -0.330 0.000 2.561 240 E HA 0.449 4.799 4.350 0.000 0.000 0.254 240 E C -0.730 175.773 176.600 -0.162 0.000 1.213 240 E CA -0.667 55.687 56.400 -0.077 0.000 0.995 240 E CB 0.655 30.483 29.700 0.213 0.000 1.233 240 E HN 0.521 nan 8.360 nan 0.000 0.556 241 F N 0.312 120.247 119.950 -0.025 0.000 2.908 241 F HA 0.356 4.883 4.527 0.000 0.000 0.328 241 F C 0.236 176.036 175.800 0.001 0.000 1.211 241 F CA -0.049 57.941 58.000 -0.017 0.000 1.291 241 F CB 0.949 39.942 39.000 -0.012 0.000 0.962 241 F HN 0.266 nan 8.300 nan 0.000 0.505 242 L N 0.000 121.279 121.223 0.093 0.000 2.949 242 L HA 0.000 4.340 4.340 0.000 0.000 0.249 242 L CA 0.000 54.903 54.840 0.105 0.000 0.813 242 L CB 0.000 42.127 42.059 0.113 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502