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 2efh_1_C DATA FIRST_RESID 17 DATA SEQUENCE MRKPSAGDFV KSIKSFIVSF SNNAPDPEKD CAMVQEFFSK MEAAFRAHPL DATA SEQUENCE WSGCSEEELD SAGDGLEKYV MTKLFTRVFA SNTEEVIADE KLFQKMSLVQ DATA SEQUENCE QFISPENLDI QPTFQNESSW LLAQKELQKI NMYKAPRDKL VCILNCCKVI DATA SEQUENCE NNLLLNASIA SNENAPGANE FLPVLIYVTI KANPPQLHSN LLYIQRYRRE DATA SEQUENCE SKLVGEAAYF FTNILSAESF ISNIDAKSIS LDEAEFEKNM ESARAR 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.332 176.300 0.053 0.000 1.140 17 M CA 0.000 55.341 55.300 0.068 0.000 0.988 17 M CB 0.000 32.620 32.600 0.033 0.000 1.302 18 R N 1.231 121.748 120.500 0.029 0.000 2.235 18 R HA 0.061 4.402 4.340 0.002 0.000 0.213 18 R C 0.338 176.657 176.300 0.031 0.000 1.059 18 R CA 0.420 56.537 56.100 0.028 0.000 0.997 18 R CB 0.006 30.319 30.300 0.020 0.000 0.884 18 R HN 0.115 nan 8.270 nan 0.000 0.462 19 K N 1.579 121.998 120.400 0.031 0.000 2.550 19 K HA -0.062 4.259 4.320 0.002 0.000 0.280 19 K C -1.455 175.169 176.600 0.041 0.000 0.987 19 K CA -0.507 55.797 56.287 0.029 0.000 1.048 19 K CB 0.501 33.017 32.500 0.027 0.000 0.879 19 K HN -0.066 nan 8.250 nan 0.000 0.491 20 P HA -0.151 nan 4.420 nan 0.000 0.226 20 P C 0.846 178.167 177.300 0.035 0.000 1.153 20 P CA 0.977 64.096 63.100 0.032 0.000 0.777 20 P CB 0.347 32.062 31.700 0.024 0.000 0.794 21 S N 0.804 116.528 115.700 0.039 0.000 2.362 21 S HA -0.002 4.469 4.470 0.002 0.000 0.221 21 S C 2.055 176.681 174.600 0.043 0.000 1.032 21 S CA 0.910 59.135 58.200 0.042 0.000 0.973 21 S CB -1.153 62.077 63.200 0.049 0.000 0.849 21 S HN 0.103 nan 8.310 nan 0.000 0.465 22 A N 0.722 123.593 122.820 0.085 0.000 2.252 22 A HA 0.426 4.747 4.320 0.002 0.000 0.207 22 A C 2.002 179.663 177.584 0.127 0.000 1.194 22 A CA 0.770 52.897 52.037 0.150 0.000 0.809 22 A CB -1.380 17.788 19.000 0.280 0.000 0.814 22 A HN 0.679 nan 8.150 nan 0.000 0.482 23 G N -0.067 108.775 108.800 0.070 0.000 2.462 23 G HA2 -0.241 3.720 3.960 0.002 0.000 0.220 23 G HA3 -0.241 3.720 3.960 0.002 0.000 0.220 23 G C 1.047 175.984 174.900 0.061 0.000 1.121 23 G CA 1.121 46.260 45.100 0.065 0.000 0.758 23 G HN 0.505 nan 8.290 nan 0.000 0.559 24 D N -0.479 119.927 120.400 0.010 0.000 2.323 24 D HA 0.053 4.694 4.640 0.002 0.000 0.209 24 D C 1.972 178.289 176.300 0.029 0.000 0.973 24 D CA 0.016 54.010 54.000 -0.011 0.000 0.874 24 D CB -0.107 40.651 40.800 -0.069 0.000 0.930 24 D HN 0.425 nan 8.370 nan 0.000 0.521 25 F N 0.618 120.592 119.950 0.041 0.000 2.146 25 F HA -0.171 4.357 4.527 0.002 0.000 0.298 25 F C 2.455 178.293 175.800 0.063 0.000 1.096 25 F CA 0.291 58.311 58.000 0.033 0.000 1.275 25 F CB 0.081 39.126 39.000 0.074 0.000 1.008 25 F HN -0.181 nan 8.300 nan 0.000 0.480 26 V N 0.242 120.310 119.914 0.257 0.000 2.343 26 V HA -0.326 3.795 4.120 0.002 0.000 0.247 26 V C 2.086 178.265 176.094 0.142 0.000 1.051 26 V CA 1.909 64.298 62.300 0.149 0.000 1.036 26 V CB -0.536 31.345 31.823 0.095 0.000 0.654 26 V HN 0.253 nan 8.190 nan 0.000 0.451 27 K N -0.234 120.245 120.400 0.132 0.000 2.097 27 K HA -0.140 4.181 4.320 0.002 0.000 0.205 27 K C 2.512 179.204 176.600 0.153 0.000 1.050 27 K CA 1.500 57.858 56.287 0.120 0.000 0.938 27 K CB -0.367 32.185 32.500 0.088 0.000 0.718 27 K HN 0.376 nan 8.250 nan 0.000 0.442 28 S N 0.797 116.609 115.700 0.186 0.000 2.368 28 S HA -0.111 4.360 4.470 0.002 0.000 0.225 28 S C 1.872 176.666 174.600 0.324 0.000 1.030 28 S CA 1.083 59.425 58.200 0.238 0.000 0.999 28 S CB -0.180 63.167 63.200 0.245 0.000 0.844 28 S HN 0.192 nan 8.310 nan 0.000 0.459 29 I N 1.027 121.792 120.570 0.326 0.000 2.202 29 I HA -0.134 4.037 4.170 0.002 0.000 0.242 29 I C 2.562 178.839 176.117 0.266 0.000 1.091 29 I CA 1.169 62.694 61.300 0.375 0.000 1.368 29 I CB -0.260 37.921 38.000 0.301 0.000 1.058 29 I HN 0.210 nan 8.210 nan 0.000 0.410 30 K N 0.590 121.116 120.400 0.210 0.000 2.147 30 K HA -0.136 4.185 4.320 0.002 0.000 0.205 30 K C 2.314 178.995 176.600 0.135 0.000 1.049 30 K CA 1.770 58.163 56.287 0.176 0.000 0.936 30 K CB -0.184 32.404 32.500 0.146 0.000 0.722 30 K HN 0.428 nan 8.250 nan 0.000 0.446 31 S N 0.441 116.226 115.700 0.142 0.000 2.414 31 S HA -0.111 4.360 4.470 0.002 0.000 0.227 31 S C 1.885 176.544 174.600 0.099 0.000 1.022 31 S CA 0.279 58.546 58.200 0.111 0.000 0.958 31 S CB -0.433 62.838 63.200 0.118 0.000 0.797 31 S HN 0.301 nan 8.310 nan 0.000 0.493 32 F N 2.866 122.779 119.950 -0.062 0.000 2.102 32 F HA 0.010 4.538 4.527 0.002 0.000 0.298 32 F C 1.908 177.620 175.800 -0.146 0.000 1.105 32 F CA 1.072 58.941 58.000 -0.217 0.000 1.239 32 F CB -0.349 38.196 39.000 -0.759 0.000 0.991 32 F HN 0.093 nan 8.300 nan 0.000 0.474 33 I N 0.162 120.671 120.570 -0.102 0.000 2.127 33 I HA -0.267 3.904 4.170 0.002 0.000 0.241 33 I C 2.550 178.611 176.117 -0.093 0.000 1.075 33 I CA 1.339 62.563 61.300 -0.127 0.000 1.334 33 I CB -1.791 36.229 38.000 0.033 0.000 1.040 33 I HN 0.041 nan 8.210 nan 0.000 0.405 34 V N 0.500 120.395 119.914 -0.032 0.000 2.343 34 V HA -0.228 3.893 4.120 0.002 0.000 0.247 34 V C 2.512 178.580 176.094 -0.045 0.000 1.051 34 V CA 1.940 64.230 62.300 -0.017 0.000 1.036 34 V CB -0.774 31.055 31.823 0.010 0.000 0.654 34 V HN 0.367 nan 8.190 nan 0.000 0.451 35 S N -0.847 114.807 115.700 -0.076 0.000 2.481 35 S HA -0.045 4.426 4.470 0.002 0.000 0.231 35 S C 1.650 176.160 174.600 -0.151 0.000 0.996 35 S CA 0.857 59.002 58.200 -0.092 0.000 0.942 35 S CB -0.415 62.749 63.200 -0.061 0.000 0.768 35 S HN 0.594 nan 8.310 nan 0.000 0.520 36 F N 2.599 122.304 119.950 -0.407 0.000 2.269 36 F HA -0.157 4.371 4.527 0.002 0.000 0.301 36 F C 2.560 178.224 175.800 -0.227 0.000 1.082 36 F CA 1.288 59.031 58.000 -0.428 0.000 1.360 36 F CB -0.166 38.483 39.000 -0.584 0.000 1.041 36 F HN 0.300 nan 8.300 nan 0.000 0.512 37 S N -0.497 115.159 115.700 -0.073 0.000 2.428 37 S HA -0.192 4.279 4.470 0.002 0.000 0.230 37 S C 1.493 176.021 174.600 -0.121 0.000 1.014 37 S CA 1.307 59.459 58.200 -0.079 0.000 0.957 37 S CB -1.082 62.101 63.200 -0.028 0.000 0.784 37 S HN 0.571 nan 8.310 nan 0.000 0.499 38 N N 2.104 120.728 118.700 -0.128 0.000 2.519 38 N HA 0.007 4.748 4.740 0.002 0.000 0.186 38 N C -0.232 175.202 175.510 -0.127 0.000 1.062 38 N CA 0.515 53.501 53.050 -0.107 0.000 0.910 38 N CB -0.125 38.309 38.487 -0.088 0.000 0.958 38 N HN 0.569 nan 8.380 nan 0.000 0.445 39 N N 0.614 119.200 118.700 -0.191 0.000 2.370 39 N HA 0.328 5.069 4.740 0.002 0.000 0.303 39 N C -0.803 174.605 175.510 -0.170 0.000 1.103 39 N CA -0.439 52.498 53.050 -0.188 0.000 0.848 39 N CB 1.670 40.002 38.487 -0.257 0.000 1.235 39 N HN -0.081 nan 8.380 nan 0.000 0.496 40 A N 2.131 124.879 122.820 -0.120 0.000 2.520 40 A HA 0.222 4.543 4.320 0.002 0.000 0.245 40 A C -2.004 175.515 177.584 -0.108 0.000 1.072 40 A CA -0.665 51.316 52.037 -0.093 0.000 0.761 40 A CB -0.657 18.305 19.000 -0.064 0.000 1.004 40 A HN 0.418 nan 8.150 nan 0.000 0.499 41 P HA 0.194 nan 4.420 nan 0.000 0.260 41 P C -0.904 176.372 177.300 -0.041 0.000 1.185 41 P CA 0.725 63.784 63.100 -0.068 0.000 0.763 41 P CB 0.390 32.074 31.700 -0.026 0.000 0.776 42 D N 3.728 124.107 120.400 -0.036 0.000 2.763 42 D HA 0.248 4.889 4.640 0.002 0.000 0.235 42 D C -2.090 174.230 176.300 0.033 0.000 1.334 42 D CA -1.983 52.014 54.000 -0.006 0.000 0.950 42 D CB 1.332 42.117 40.800 -0.024 0.000 1.433 42 D HN -0.020 nan 8.370 nan 0.000 0.580 43 P HA -0.152 nan 4.420 nan 0.000 0.214 43 P C 0.738 178.071 177.300 0.055 0.000 1.163 43 P CA 1.162 64.321 63.100 0.098 0.000 0.889 43 P CB 0.339 32.082 31.700 0.072 0.000 0.790 44 E N -0.307 119.906 120.200 0.021 0.000 2.085 44 E HA -0.169 4.182 4.350 0.002 0.000 0.194 44 E C 1.888 178.493 176.600 0.008 0.000 0.994 44 E CA 1.376 57.777 56.400 0.001 0.000 0.801 44 E CB -0.601 29.099 29.700 -0.000 0.000 0.743 44 E HN 0.273 nan 8.360 nan 0.000 0.453 45 K N 0.111 120.519 120.400 0.014 0.000 2.116 45 K HA -0.064 4.257 4.320 0.002 0.000 0.203 45 K C 1.462 178.091 176.600 0.049 0.000 1.052 45 K CA 1.067 57.360 56.287 0.009 0.000 0.952 45 K CB 0.108 32.592 32.500 -0.027 0.000 0.729 45 K HN 0.044 nan 8.250 nan 0.000 0.446 46 D N 0.345 120.803 120.400 0.097 0.000 2.097 46 D HA -0.149 4.492 4.640 0.002 0.000 0.197 46 D C 2.120 178.683 176.300 0.438 0.000 0.984 46 D CA 1.275 55.454 54.000 0.298 0.000 0.826 46 D CB -0.365 40.693 40.800 0.429 0.000 0.973 46 D HN 0.366 nan 8.370 nan 0.000 0.460 47 C N 0.618 120.024 119.300 0.177 0.000 2.450 47 C HA 0.361 4.822 4.460 0.002 0.000 0.279 47 C C 2.761 177.738 174.990 -0.022 0.000 1.335 47 C CA 0.333 59.286 59.018 -0.109 0.000 1.749 47 C CB -0.866 26.496 27.740 -0.631 0.000 1.963 47 C HN 0.192 nan 8.230 nan 0.000 0.501 48 A N 1.415 124.246 122.820 0.019 0.000 1.883 48 A HA -0.131 4.190 4.320 0.002 0.000 0.217 48 A C 2.402 180.042 177.584 0.093 0.000 1.186 48 A CA 2.268 54.326 52.037 0.036 0.000 0.624 48 A CB -0.761 18.257 19.000 0.030 0.000 0.822 48 A HN 0.666 nan 8.150 nan 0.000 0.444 49 M N -1.017 118.692 119.600 0.181 0.000 2.117 49 M HA -0.137 4.344 4.480 0.002 0.000 0.262 49 M C 2.185 178.689 176.300 0.340 0.000 1.065 49 M CA 1.471 56.955 55.300 0.307 0.000 1.114 49 M CB -0.394 32.461 32.600 0.425 0.000 1.361 49 M HN 0.292 nan 8.290 nan 0.000 0.408 50 V N 0.145 120.233 119.914 0.291 0.000 2.358 50 V HA -0.250 3.871 4.120 0.002 0.000 0.246 50 V C 2.460 178.324 176.094 -0.385 0.000 1.047 50 V CA 1.539 63.809 62.300 -0.050 0.000 1.035 50 V CB -0.633 31.182 31.823 -0.014 0.000 0.658 50 V HN 0.476 nan 8.190 nan 0.000 0.452 51 Q N -0.252 119.459 119.800 -0.148 0.000 2.084 51 Q HA -0.252 4.089 4.340 0.002 0.000 0.202 51 Q C 2.242 178.227 176.000 -0.026 0.000 0.978 51 Q CA 1.888 57.655 55.803 -0.060 0.000 0.844 51 Q CB -0.382 28.357 28.738 0.002 0.000 0.898 51 Q HN 0.776 nan 8.270 nan 0.000 0.426 52 E N -0.105 120.091 120.200 -0.006 0.000 2.085 52 E HA -0.199 4.152 4.350 0.002 0.000 0.194 52 E C 1.806 178.385 176.600 -0.035 0.000 0.994 52 E CA 0.832 57.235 56.400 0.005 0.000 0.801 52 E CB -0.151 29.578 29.700 0.049 0.000 0.743 52 E HN 0.250 nan 8.360 nan 0.000 0.453 53 F N 0.356 120.136 119.950 -0.284 0.000 2.113 53 F HA -0.131 4.397 4.527 0.002 0.000 0.297 53 F C 1.758 177.395 175.800 -0.271 0.000 1.103 53 F CA 1.531 59.245 58.000 -0.477 0.000 1.248 53 F CB -0.504 37.784 39.000 -1.187 0.000 0.999 53 F HN 0.025 nan 8.300 nan 0.000 0.475 54 F N -0.042 119.753 119.950 -0.259 0.000 2.095 54 F HA -0.292 4.236 4.527 0.002 0.000 0.298 54 F C 2.652 178.263 175.800 -0.315 0.000 1.104 54 F CA 1.068 58.892 58.000 -0.293 0.000 1.232 54 F CB -0.856 38.091 39.000 -0.088 0.000 0.987 54 F HN -0.090 nan 8.300 nan 0.000 0.475 55 S N -0.113 115.583 115.700 -0.007 0.000 2.370 55 S HA -0.214 4.257 4.470 0.002 0.000 0.226 55 S C 1.996 176.499 174.600 -0.161 0.000 1.033 55 S CA 1.096 59.257 58.200 -0.065 0.000 1.011 55 S CB -0.323 62.859 63.200 -0.030 0.000 0.852 55 S HN 0.222 nan 8.310 nan 0.000 0.457 56 K N 0.897 121.160 120.400 -0.228 0.000 2.025 56 K HA 0.016 4.337 4.320 0.002 0.000 0.207 56 K C 1.986 178.328 176.600 -0.431 0.000 1.049 56 K CA 1.118 57.240 56.287 -0.275 0.000 0.933 56 K CB -0.267 32.087 32.500 -0.244 0.000 0.714 56 K HN 0.283 nan 8.250 nan 0.000 0.438 57 M N 0.887 120.070 119.600 -0.696 0.000 2.296 57 M HA -0.079 4.402 4.480 0.002 0.000 0.265 57 M C 1.734 177.417 176.300 -1.028 0.000 1.064 57 M CA 1.352 56.056 55.300 -0.992 0.000 1.109 57 M CB -0.594 31.250 32.600 -1.260 0.000 1.396 57 M HN 0.194 nan 8.290 nan 0.000 0.430 58 E N 0.187 120.058 120.200 -0.548 0.000 2.076 58 E HA -0.044 4.307 4.350 0.002 0.000 0.190 58 E C 2.130 178.619 176.600 -0.185 0.000 0.979 58 E CA 0.975 57.213 56.400 -0.269 0.000 0.807 58 E CB -0.009 29.624 29.700 -0.112 0.000 0.761 58 E HN 0.458 nan 8.360 nan 0.000 0.454 59 A N 1.740 124.446 122.820 -0.189 0.000 1.908 59 A HA -0.171 4.150 4.320 0.002 0.000 0.218 59 A C 2.378 179.892 177.584 -0.117 0.000 1.181 59 A CA 1.776 53.743 52.037 -0.115 0.000 0.627 59 A CB -0.692 18.247 19.000 -0.102 0.000 0.818 59 A HN 0.295 nan 8.150 nan 0.000 0.445 60 A N -0.638 122.050 122.820 -0.219 0.000 1.841 60 A HA -0.109 4.212 4.320 0.002 0.000 0.216 60 A C 2.036 179.561 177.584 -0.098 0.000 1.199 60 A CA 1.574 53.523 52.037 -0.147 0.000 0.621 60 A CB -1.134 17.746 19.000 -0.201 0.000 0.835 60 A HN 0.550 nan 8.150 nan 0.000 0.445 61 F N -0.485 119.188 119.950 -0.461 0.000 2.085 61 F HA -0.322 4.206 4.527 0.002 0.000 0.299 61 F C 2.691 178.364 175.800 -0.212 0.000 1.096 61 F CA 1.798 59.335 58.000 -0.772 0.000 1.227 61 F CB -0.165 38.394 39.000 -0.735 0.000 0.983 61 F HN 0.255 nan 8.300 nan 0.000 0.482 62 R N 0.668 121.244 120.500 0.126 0.000 2.090 62 R HA -0.070 4.271 4.340 0.002 0.000 0.228 62 R C 2.046 178.434 176.300 0.146 0.000 1.110 62 R CA 1.242 57.435 56.100 0.155 0.000 0.973 62 R CB -0.298 30.056 30.300 0.089 0.000 0.869 62 R HN 0.231 nan 8.270 nan 0.000 0.440 63 A N 0.119 122.999 122.820 0.100 0.000 2.195 63 A HA 0.013 4.334 4.320 0.002 0.000 0.210 63 A C 0.334 177.980 177.584 0.104 0.000 1.165 63 A CA -0.231 51.855 52.037 0.081 0.000 0.806 63 A CB -0.319 18.698 19.000 0.027 0.000 0.847 63 A HN 0.371 nan 8.150 nan 0.000 0.482 64 H N 1.027 120.140 119.070 0.071 0.000 3.004 64 H HA 0.083 4.640 4.556 0.002 0.000 0.316 64 H C -1.674 173.745 175.328 0.152 0.000 1.014 64 H CA -1.309 54.785 56.048 0.076 0.000 1.454 64 H CB 1.093 30.873 29.762 0.030 0.000 1.472 64 H HN 0.035 nan 8.280 nan 0.000 0.571 65 P HA -0.208 nan 4.420 nan 0.000 0.217 65 P C 1.782 179.275 177.300 0.321 0.000 1.158 65 P CA 1.310 64.485 63.100 0.126 0.000 0.887 65 P CB 0.170 31.855 31.700 -0.024 0.000 0.792 66 L N -3.734 117.850 121.223 0.602 0.000 2.362 66 L HA -0.083 4.258 4.340 0.002 0.000 0.219 66 L C 1.205 178.330 176.870 0.426 0.000 1.134 66 L CA 0.816 55.928 54.840 0.455 0.000 0.807 66 L CB -0.592 41.715 42.059 0.415 0.000 0.927 66 L HN 0.094 nan 8.230 nan 0.000 0.447 67 W N -1.542 119.876 121.300 0.196 0.000 3.067 67 W HA 0.223 4.884 4.660 0.002 0.000 0.417 67 W C 2.066 178.642 176.519 0.095 0.000 1.029 67 W CA -0.432 56.986 57.345 0.122 0.000 1.992 67 W CB -0.339 29.218 29.460 0.160 0.000 1.122 67 W HN -0.088 nan 8.180 nan 0.000 0.681 68 S N -0.095 115.759 115.700 0.257 0.000 2.383 68 S HA 0.132 4.603 4.470 0.002 0.000 0.227 68 S C 1.889 176.554 174.600 0.109 0.000 1.026 68 S CA 1.647 59.949 58.200 0.169 0.000 0.981 68 S CB -0.028 63.248 63.200 0.126 0.000 0.818 68 S HN 0.498 nan 8.310 nan 0.000 0.472 69 G N -0.301 108.542 108.800 0.072 0.000 2.698 69 G HA2 -0.212 3.749 3.960 0.002 0.000 0.200 69 G HA3 -0.212 3.749 3.960 0.002 0.000 0.200 69 G C 0.070 174.975 174.900 0.007 0.000 2.083 69 G CA -0.236 44.894 45.100 0.050 0.000 1.629 69 G HN 0.530 nan 8.290 nan 0.000 0.565 70 C N 2.809 122.124 119.300 0.025 0.000 2.466 70 C HA 0.754 5.215 4.460 0.002 0.000 0.379 70 C C 1.441 176.435 174.990 0.006 0.000 1.251 70 C CA 0.163 59.167 59.018 -0.023 0.000 2.263 70 C CB 0.780 28.504 27.740 -0.027 0.000 2.511 70 C HN 1.157 nan 8.230 nan 0.000 0.573 71 S N 1.786 117.473 115.700 -0.021 0.000 2.600 71 S HA 0.100 4.571 4.470 0.002 0.000 0.265 71 S C 0.967 175.569 174.600 0.003 0.000 1.325 71 S CA -0.005 58.190 58.200 -0.010 0.000 1.002 71 S CB 0.602 63.788 63.200 -0.024 0.000 0.921 71 S HN 0.747 nan 8.310 nan 0.000 0.554 72 E N 1.320 121.524 120.200 0.007 0.000 2.118 72 E HA -0.162 4.189 4.350 0.002 0.000 0.195 72 E C 1.904 178.504 176.600 0.000 0.000 0.992 72 E CA 1.676 58.082 56.400 0.011 0.000 0.804 72 E CB -0.343 29.361 29.700 0.008 0.000 0.741 72 E HN 0.850 nan 8.360 nan 0.000 0.458 73 E N 0.281 120.474 120.200 -0.012 0.000 2.107 73 E HA -0.141 4.210 4.350 0.002 0.000 0.191 73 E C 2.032 178.611 176.600 -0.034 0.000 0.982 73 E CA 0.727 57.114 56.400 -0.022 0.000 0.809 73 E CB -0.071 29.614 29.700 -0.026 0.000 0.756 73 E HN 0.354 nan 8.360 nan 0.000 0.459 74 E N 0.864 121.038 120.200 -0.043 0.000 2.106 74 E HA -0.141 4.210 4.350 0.002 0.000 0.192 74 E C 2.194 178.761 176.600 -0.056 0.000 0.984 74 E CA 0.650 57.005 56.400 -0.074 0.000 0.806 74 E CB -0.031 29.603 29.700 -0.109 0.000 0.750 74 E HN 0.216 nan 8.360 nan 0.000 0.458 75 L N 0.981 122.205 121.223 0.002 0.000 2.046 75 L HA -0.202 4.139 4.340 0.002 0.000 0.208 75 L C 2.355 179.239 176.870 0.023 0.000 1.077 75 L CA 1.142 56.019 54.840 0.061 0.000 0.747 75 L CB -0.340 41.783 42.059 0.106 0.000 0.896 75 L HN 0.113 nan 8.230 nan 0.000 0.432 76 D N -0.314 120.085 120.400 -0.000 0.000 2.149 76 D HA -0.166 4.475 4.640 0.002 0.000 0.198 76 D C 2.254 178.530 176.300 -0.040 0.000 0.990 76 D CA 1.349 55.337 54.000 -0.019 0.000 0.839 76 D CB 0.151 40.938 40.800 -0.021 0.000 0.948 76 D HN 0.085 nan 8.370 nan 0.000 0.460 77 S N -0.640 115.030 115.700 -0.050 0.000 2.402 77 S HA -0.024 4.447 4.470 0.002 0.000 0.229 77 S C 1.986 176.538 174.600 -0.080 0.000 1.021 77 S CA 0.823 58.985 58.200 -0.064 0.000 0.974 77 S CB -0.163 62.995 63.200 -0.070 0.000 0.800 77 S HN 0.440 nan 8.310 nan 0.000 0.484 78 A N 1.569 124.328 122.820 -0.101 0.000 1.898 78 A HA 0.128 4.449 4.320 0.002 0.000 0.216 78 A C 2.300 179.829 177.584 -0.092 0.000 1.181 78 A CA 1.591 53.522 52.037 -0.176 0.000 0.620 78 A CB -1.375 17.442 19.000 -0.305 0.000 0.819 78 A HN 0.498 nan 8.150 nan 0.000 0.442 79 G N 0.046 108.831 108.800 -0.024 0.000 2.459 79 G HA2 -0.280 3.681 3.960 0.002 0.000 0.217 79 G HA3 -0.280 3.681 3.960 0.002 0.000 0.217 79 G C 1.181 175.999 174.900 -0.135 0.000 1.183 79 G CA 1.245 46.324 45.100 -0.036 0.000 0.776 79 G HN 0.446 nan 8.290 nan 0.000 0.552 80 D N 0.688 121.021 120.400 -0.111 0.000 2.123 80 D HA -0.086 4.555 4.640 0.002 0.000 0.196 80 D C 2.666 178.928 176.300 -0.064 0.000 0.992 80 D CA 1.317 55.253 54.000 -0.108 0.000 0.833 80 D CB -0.821 39.934 40.800 -0.075 0.000 0.954 80 D HN 0.317 nan 8.370 nan 0.000 0.455 81 G N 1.022 109.799 108.800 -0.038 0.000 2.440 81 G HA2 -0.242 3.719 3.960 0.002 0.000 0.218 81 G HA3 -0.242 3.719 3.960 0.002 0.000 0.218 81 G C 1.649 176.590 174.900 0.069 0.000 1.154 81 G CA 0.797 45.903 45.100 0.009 0.000 0.767 81 G HN 0.267 nan 8.290 nan 0.000 0.552 82 L N 0.418 121.674 121.223 0.055 0.000 2.027 82 L HA 0.096 4.437 4.340 0.002 0.000 0.206 82 L C 2.588 179.525 176.870 0.111 0.000 1.074 82 L CA 2.482 57.404 54.840 0.137 0.000 0.745 82 L CB -0.643 41.512 42.059 0.160 0.000 0.898 82 L HN 0.382 nan 8.230 nan 0.000 0.433 83 E N -0.080 120.004 120.200 -0.193 0.000 2.086 83 E HA -0.375 3.976 4.350 0.002 0.000 0.200 83 E C 2.247 178.906 176.600 0.097 0.000 1.012 83 E CA 2.191 58.436 56.400 -0.258 0.000 0.812 83 E CB -0.153 29.305 29.700 -0.402 0.000 0.743 83 E HN 0.562 nan 8.360 nan 0.000 0.453 84 K N -0.560 119.889 120.400 0.082 0.000 2.002 84 K HA -0.228 4.093 4.320 0.002 0.000 0.209 84 K C 2.264 178.963 176.600 0.165 0.000 1.048 84 K CA 1.631 57.990 56.287 0.120 0.000 0.930 84 K CB -0.496 32.057 32.500 0.087 0.000 0.714 84 K HN 0.168 nan 8.250 nan 0.000 0.438 85 Y N 1.032 121.391 120.300 0.099 0.000 2.097 85 Y HA -0.280 4.271 4.550 0.001 0.000 0.282 85 Y C 1.963 177.948 175.900 0.142 0.000 1.152 85 Y CA 1.913 60.080 58.100 0.112 0.000 1.136 85 Y CB -0.323 38.211 38.460 0.123 0.000 0.975 85 Y HN -0.108 nan 8.280 nan 0.000 0.498 86 V N 0.084 120.233 119.914 0.391 0.000 2.261 86 V HA -0.379 3.742 4.120 0.002 0.000 0.246 86 V C 2.361 178.544 176.094 0.148 0.000 1.047 86 V CA 2.181 64.672 62.300 0.317 0.000 1.015 86 V CB -0.674 31.446 31.823 0.495 0.000 0.642 86 V HN 0.441 nan 8.190 nan 0.000 0.446 87 M N -0.273 119.455 119.600 0.214 0.000 2.213 87 M HA -0.127 4.354 4.480 0.002 0.000 0.263 87 M C 2.226 178.640 176.300 0.190 0.000 1.062 87 M CA 1.788 57.206 55.300 0.198 0.000 1.105 87 M CB -1.891 30.883 32.600 0.290 0.000 1.385 87 M HN 0.415 nan 8.290 nan 0.000 0.417 88 T N 0.694 115.297 114.554 0.081 0.000 2.746 88 T HA -0.109 4.242 4.350 0.002 0.000 0.267 88 T C 1.919 176.596 174.700 -0.039 0.000 1.039 88 T CA 1.065 63.152 62.100 -0.021 0.000 1.142 88 T CB -0.008 68.787 68.868 -0.121 0.000 0.866 88 T HN 0.211 nan 8.240 nan 0.000 0.444 89 K N 1.220 121.554 120.400 -0.111 0.000 2.148 89 K HA 0.153 4.474 4.320 0.002 0.000 0.204 89 K C 1.968 178.548 176.600 -0.033 0.000 1.050 89 K CA 0.718 56.943 56.287 -0.104 0.000 0.942 89 K CB -0.454 31.956 32.500 -0.150 0.000 0.724 89 K HN 0.382 nan 8.250 nan 0.000 0.446 90 L N -0.252 120.953 121.223 -0.029 0.000 2.592 90 L HA 0.063 4.404 4.340 0.002 0.000 0.227 90 L C 1.924 178.808 176.870 0.024 0.000 1.127 90 L CA -0.157 54.645 54.840 -0.064 0.000 0.884 90 L CB -0.339 41.560 42.059 -0.266 0.000 1.065 90 L HN -0.069 nan 8.230 nan 0.000 0.457 91 F N 2.145 122.062 119.950 -0.055 0.000 2.043 91 F HA -0.339 4.189 4.527 0.002 0.000 0.297 91 F C 2.805 178.603 175.800 -0.004 0.000 1.121 91 F CA 2.489 60.459 58.000 -0.049 0.000 1.199 91 F CB -0.311 38.613 39.000 -0.127 0.000 0.968 91 F HN 0.192 nan 8.300 nan 0.000 0.478 92 T N -1.577 113.017 114.554 0.066 0.000 2.915 92 T HA -0.182 4.169 4.350 0.002 0.000 0.269 92 T C 2.220 176.909 174.700 -0.018 0.000 1.071 92 T CA 1.243 63.350 62.100 0.011 0.000 1.132 92 T CB -0.561 68.351 68.868 0.074 0.000 0.878 92 T HN 0.370 nan 8.240 nan 0.000 0.479 93 R N 0.907 121.410 120.500 0.005 0.000 2.090 93 R HA 0.017 4.358 4.340 0.002 0.000 0.228 93 R C 2.380 178.702 176.300 0.036 0.000 1.110 93 R CA 1.610 57.733 56.100 0.037 0.000 0.973 93 R CB -0.158 30.201 30.300 0.099 0.000 0.869 93 R HN 0.540 nan 8.270 nan 0.000 0.440 94 V N -2.466 117.443 119.914 -0.009 0.000 3.565 94 V HA 0.238 4.359 4.120 0.002 0.000 0.260 94 V C 0.423 176.532 176.094 0.024 0.000 1.231 94 V CA -0.040 62.273 62.300 0.022 0.000 1.100 94 V CB -0.221 31.503 31.823 -0.165 0.000 0.807 94 V HN 0.045 nan 8.190 nan 0.000 0.454 95 F N 2.221 121.954 119.950 -0.361 0.000 2.415 95 F HA 0.733 5.261 4.527 0.002 0.000 0.348 95 F C 1.007 176.637 175.800 -0.283 0.000 1.119 95 F CA -0.307 57.387 58.000 -0.510 0.000 1.069 95 F CB 1.107 39.264 39.000 -1.405 0.000 1.124 95 F HN 0.322 nan 8.300 nan 0.000 0.472 96 A N 3.705 126.117 122.820 -0.680 0.000 2.511 96 A HA -0.261 4.060 4.320 0.002 0.000 0.297 96 A C 1.219 178.715 177.584 -0.147 0.000 1.476 96 A CA 1.096 52.889 52.037 -0.407 0.000 0.757 96 A CB -2.259 16.491 19.000 -0.417 0.000 1.072 96 A HN 1.293 nan 8.150 nan 0.000 0.413 97 S N -1.239 114.405 115.700 -0.092 0.000 2.556 97 S HA 0.289 4.760 4.470 0.002 0.000 0.216 97 S C 0.370 174.961 174.600 -0.016 0.000 0.970 97 S CA 0.440 58.620 58.200 -0.034 0.000 0.912 97 S CB -0.260 62.936 63.200 -0.006 0.000 0.790 97 S HN 1.371 nan 8.310 nan 0.000 0.504 98 N N -0.691 117.999 118.700 -0.018 0.000 2.697 98 N HA 0.425 5.166 4.740 0.002 0.000 0.272 98 N C 0.275 175.780 175.510 -0.008 0.000 1.381 98 N CA -0.604 52.442 53.050 -0.007 0.000 0.797 98 N CB 0.153 38.642 38.487 0.003 0.000 1.523 98 N HN -0.177 nan 8.380 nan 0.000 0.518 99 T N -0.512 114.038 114.554 -0.005 0.000 2.777 99 T HA -0.170 4.181 4.350 0.002 0.000 0.266 99 T C 1.271 175.966 174.700 -0.009 0.000 1.040 99 T CA 1.861 63.957 62.100 -0.008 0.000 1.141 99 T CB -0.513 68.350 68.868 -0.008 0.000 0.868 99 T HN 0.792 nan 8.240 nan 0.000 0.444 100 E N 1.942 122.141 120.200 -0.003 0.000 2.097 100 E HA -0.233 4.118 4.350 0.002 0.000 0.196 100 E C 1.969 178.567 176.600 -0.004 0.000 1.000 100 E CA 1.483 57.880 56.400 -0.004 0.000 0.804 100 E CB -0.348 29.359 29.700 0.011 0.000 0.740 100 E HN 0.534 nan 8.360 nan 0.000 0.454 101 E N 0.642 120.862 120.200 0.033 0.000 2.072 101 E HA -0.107 4.244 4.350 0.002 0.000 0.190 101 E C 2.329 178.949 176.600 0.034 0.000 0.982 101 E CA 1.133 57.586 56.400 0.089 0.000 0.803 101 E CB 0.085 29.817 29.700 0.053 0.000 0.755 101 E HN 0.149 nan 8.360 nan 0.000 0.453 102 V N 1.689 121.599 119.914 -0.005 0.000 2.287 102 V HA -0.282 3.839 4.120 0.002 0.000 0.248 102 V C 2.268 178.350 176.094 -0.019 0.000 1.053 102 V CA 1.609 63.901 62.300 -0.013 0.000 1.027 102 V CB -0.407 31.407 31.823 -0.015 0.000 0.646 102 V HN 0.267 nan 8.190 nan 0.000 0.447 103 I N 0.302 120.854 120.570 -0.030 0.000 2.179 103 I HA -0.235 3.936 4.170 0.002 0.000 0.242 103 I C 2.671 178.746 176.117 -0.071 0.000 1.088 103 I CA 1.500 62.776 61.300 -0.039 0.000 1.357 103 I CB -0.601 37.375 38.000 -0.039 0.000 1.051 103 I HN 0.293 nan 8.210 nan 0.000 0.409 104 A N 0.400 123.134 122.820 -0.144 0.000 1.902 104 A HA -0.245 4.076 4.320 0.002 0.000 0.217 104 A C 1.983 179.463 177.584 -0.173 0.000 1.181 104 A CA 2.023 53.880 52.037 -0.300 0.000 0.623 104 A CB -0.597 17.924 19.000 -0.798 0.000 0.818 104 A HN 0.338 nan 8.150 nan 0.000 0.443 105 D N -0.386 119.988 120.400 -0.044 0.000 2.104 105 D HA -0.142 4.499 4.640 0.002 0.000 0.194 105 D C 1.968 178.316 176.300 0.082 0.000 0.994 105 D CA 1.265 55.306 54.000 0.067 0.000 0.830 105 D CB -0.275 40.566 40.800 0.068 0.000 0.959 105 D HN 0.456 nan 8.370 nan 0.000 0.452 106 E N 0.595 120.821 120.200 0.044 0.000 2.077 106 E HA -0.163 4.188 4.350 0.002 0.000 0.193 106 E C 2.001 178.664 176.600 0.106 0.000 0.989 106 E CA 0.602 57.045 56.400 0.072 0.000 0.800 106 E CB -0.027 29.688 29.700 0.024 0.000 0.746 106 E HN 0.269 nan 8.360 nan 0.000 0.452 107 K N 0.477 120.903 120.400 0.044 0.000 2.032 107 K HA -0.185 4.136 4.320 0.002 0.000 0.209 107 K C 2.254 178.884 176.600 0.051 0.000 1.048 107 K CA 0.890 57.198 56.287 0.034 0.000 0.927 107 K CB -0.115 32.377 32.500 -0.013 0.000 0.712 107 K HN -0.019 nan 8.250 nan 0.000 0.441 108 L N 0.766 122.021 121.223 0.054 0.000 2.017 108 L HA -0.123 4.218 4.340 0.002 0.000 0.208 108 L C 2.157 179.080 176.870 0.087 0.000 1.073 108 L CA 1.630 56.508 54.840 0.062 0.000 0.745 108 L CB -0.823 41.284 42.059 0.080 0.000 0.894 108 L HN 0.262 nan 8.230 nan 0.000 0.432 109 F N -0.446 119.512 119.950 0.013 0.000 2.134 109 F HA -0.295 4.233 4.527 0.002 0.000 0.299 109 F C 2.578 178.383 175.800 0.008 0.000 1.097 109 F CA 1.786 59.795 58.000 0.015 0.000 1.264 109 F CB -0.119 38.894 39.000 0.022 0.000 1.001 109 F HN 0.162 nan 8.300 nan 0.000 0.479 110 Q N 1.093 121.005 119.800 0.188 0.000 1.993 110 Q HA -0.219 4.122 4.340 0.002 0.000 0.202 110 Q C 2.224 178.197 176.000 -0.046 0.000 0.984 110 Q CA 2.202 58.059 55.803 0.091 0.000 0.837 110 Q CB -0.463 28.352 28.738 0.127 0.000 0.902 110 Q HN 0.322 nan 8.270 nan 0.000 0.423 111 K N -0.305 120.084 120.400 -0.017 0.000 2.044 111 K HA -0.134 4.187 4.320 0.002 0.000 0.210 111 K C 1.953 178.499 176.600 -0.090 0.000 1.049 111 K CA 2.022 58.294 56.287 -0.025 0.000 0.927 111 K CB -0.292 32.208 32.500 0.000 0.000 0.713 111 K HN 0.295 nan 8.250 nan 0.000 0.443 112 M N 0.190 119.702 119.600 -0.146 0.000 2.254 112 M HA -0.106 4.375 4.480 0.002 0.000 0.265 112 M C 2.077 178.211 176.300 -0.277 0.000 1.066 112 M CA 1.613 56.795 55.300 -0.196 0.000 1.123 112 M CB -0.223 32.270 32.600 -0.179 0.000 1.388 112 M HN 0.324 nan 8.290 nan 0.000 0.425 113 S N 0.599 116.059 115.700 -0.400 0.000 2.419 113 S HA -0.077 4.394 4.470 0.002 0.000 0.233 113 S C 1.665 176.151 174.600 -0.189 0.000 1.016 113 S CA 0.863 58.831 58.200 -0.386 0.000 0.974 113 S CB -0.652 62.215 63.200 -0.554 0.000 0.786 113 S HN 0.453 nan 8.310 nan 0.000 0.492 114 L N 0.635 121.778 121.223 -0.133 0.000 2.121 114 L HA 0.098 4.439 4.340 0.002 0.000 0.200 114 L C 2.687 179.518 176.870 -0.064 0.000 1.077 114 L CA 0.605 55.426 54.840 -0.032 0.000 0.766 114 L CB -0.869 41.197 42.059 0.012 0.000 0.931 114 L HN 0.174 nan 8.230 nan 0.000 0.452 115 V N 1.085 120.876 119.914 -0.203 0.000 2.392 115 V HA -0.315 3.806 4.120 0.002 0.000 0.249 115 V C 2.684 178.417 176.094 -0.601 0.000 1.059 115 V CA 2.200 64.150 62.300 -0.583 0.000 1.051 115 V CB -0.958 30.667 31.823 -0.330 0.000 0.658 115 V HN 0.661 nan 8.190 nan 0.000 0.455 116 Q N 0.187 119.786 119.800 -0.335 0.000 2.181 116 Q HA -0.299 4.042 4.340 0.002 0.000 0.205 116 Q C 1.978 177.856 176.000 -0.202 0.000 0.980 116 Q CA 2.038 57.674 55.803 -0.278 0.000 0.862 116 Q CB -0.473 28.130 28.738 -0.225 0.000 0.905 116 Q HN 0.675 nan 8.270 nan 0.000 0.429 117 Q N -0.045 119.675 119.800 -0.133 0.000 2.291 117 Q HA -0.080 4.261 4.340 0.002 0.000 0.205 117 Q C 0.980 177.047 176.000 0.112 0.000 0.970 117 Q CA 1.537 57.346 55.803 0.010 0.000 0.876 117 Q CB 0.087 28.875 28.738 0.083 0.000 0.935 117 Q HN 0.764 nan 8.270 nan 0.000 0.455 118 F N -3.129 116.818 119.950 -0.006 0.000 2.925 118 F HA 0.352 4.881 4.527 0.002 0.000 0.359 118 F C 0.330 176.174 175.800 0.073 0.000 1.038 118 F CA -0.943 57.071 58.000 0.024 0.000 1.130 118 F CB 0.041 39.040 39.000 -0.003 0.000 1.093 118 F HN -0.223 nan 8.300 nan 0.000 0.561 119 I N 3.065 123.428 120.570 -0.344 0.000 2.710 119 I HA 0.233 4.404 4.170 0.002 0.000 0.286 119 I C 0.402 176.633 176.117 0.190 0.000 1.181 119 I CA 0.428 61.676 61.300 -0.086 0.000 1.430 119 I CB 0.607 38.524 38.000 -0.139 0.000 1.367 119 I HN 0.453 nan 8.210 nan 0.000 0.577 120 S N 6.010 121.854 115.700 0.240 0.000 2.599 120 S HA 0.592 5.063 4.470 0.002 0.000 0.294 120 S C -2.061 172.632 174.600 0.155 0.000 1.094 120 S CA -1.276 57.068 58.200 0.240 0.000 0.931 120 S CB 1.822 65.116 63.200 0.156 0.000 1.093 120 S HN 0.421 nan 8.310 nan 0.000 0.488 121 P HA -0.198 nan 4.420 nan 0.000 0.216 121 P C 1.546 178.838 177.300 -0.014 0.000 1.150 121 P CA 1.527 64.539 63.100 -0.146 0.000 0.843 121 P CB -0.021 31.576 31.700 -0.171 0.000 0.787 122 E N -0.001 120.215 120.200 0.027 0.000 2.153 122 E HA -0.222 4.129 4.350 0.002 0.000 0.194 122 E C 1.357 177.994 176.600 0.061 0.000 0.988 122 E CA 1.356 57.782 56.400 0.044 0.000 0.811 122 E CB -1.694 28.037 29.700 0.052 0.000 0.746 122 E HN 0.417 nan 8.360 nan 0.000 0.466 123 N N 0.643 119.398 118.700 0.092 0.000 2.348 123 N HA -0.088 4.653 4.740 0.002 0.000 0.185 123 N C 1.331 176.902 175.510 0.101 0.000 1.019 123 N CA 0.847 53.969 53.050 0.120 0.000 0.880 123 N CB -0.070 38.517 38.487 0.168 0.000 0.965 123 N HN 0.186 nan 8.380 nan 0.000 0.437 124 L N -0.249 121.005 121.223 0.052 0.000 2.959 124 L HA 0.200 4.541 4.340 0.002 0.000 0.259 124 L C -0.269 176.566 176.870 -0.059 0.000 1.185 124 L CA -0.106 54.723 54.840 -0.018 0.000 0.998 124 L CB 0.400 42.423 42.059 -0.060 0.000 1.337 124 L HN -0.019 nan 8.230 nan 0.000 0.555 125 D N 0.202 120.592 120.400 -0.017 0.000 3.099 125 D HA -0.155 4.486 4.640 0.002 0.000 0.213 125 D C 0.254 176.538 176.300 -0.026 0.000 1.121 125 D CA 0.782 54.772 54.000 -0.017 0.000 0.951 125 D CB -1.131 39.650 40.800 -0.031 0.000 1.102 125 D HN 0.272 nan 8.370 nan 0.000 0.423 126 I N 1.826 122.377 120.570 -0.033 0.000 2.505 126 I HA -0.067 4.104 4.170 0.002 0.000 0.287 126 I C 1.146 177.299 176.117 0.060 0.000 1.104 126 I CA 0.234 61.528 61.300 -0.010 0.000 1.387 126 I CB 0.413 38.391 38.000 -0.037 0.000 1.404 126 I HN -0.207 nan 8.210 nan 0.000 0.528 127 Q N 9.082 128.953 119.800 0.118 0.000 2.327 127 Q HA 0.173 4.514 4.340 0.002 0.000 0.254 127 Q C -1.405 174.695 176.000 0.167 0.000 0.952 127 Q CA -1.899 53.994 55.803 0.150 0.000 0.884 127 Q CB 0.562 29.421 28.738 0.202 0.000 1.224 127 Q HN 0.393 nan 8.270 nan 0.000 0.422 128 P HA -0.151 nan 4.420 nan 0.000 0.219 128 P C 1.141 178.461 177.300 0.033 0.000 1.146 128 P CA 1.319 64.452 63.100 0.055 0.000 0.808 128 P CB 0.169 31.885 31.700 0.026 0.000 0.779 129 T N -2.447 112.123 114.554 0.025 0.000 3.007 129 T HA -0.044 4.307 4.350 0.002 0.000 0.270 129 T C 0.884 175.423 174.700 -0.269 0.000 1.107 129 T CA 0.732 62.761 62.100 -0.120 0.000 1.118 129 T CB -0.759 68.014 68.868 -0.158 0.000 0.889 129 T HN -0.039 nan 8.240 nan 0.000 0.506 130 F N 0.904 120.894 119.950 0.068 0.000 2.661 130 F HA 0.438 4.966 4.527 0.001 0.000 0.306 130 F C 1.044 176.957 175.800 0.189 0.000 1.094 130 F CA -0.770 57.307 58.000 0.128 0.000 1.254 130 F CB 0.280 39.362 39.000 0.136 0.000 1.040 130 F HN 0.026 nan 8.300 nan 0.000 0.562 131 Q N 1.723 121.628 119.800 0.175 0.000 2.315 131 Q HA -0.035 4.306 4.340 0.002 0.000 0.289 131 Q C 0.084 175.963 176.000 -0.201 0.000 1.044 131 Q CA 0.437 56.233 55.803 -0.010 0.000 0.920 131 Q CB 0.401 29.096 28.738 -0.071 0.000 1.214 131 Q HN 0.181 nan 8.270 nan 0.000 0.392 132 N N 1.552 119.848 118.700 -0.674 0.000 2.342 132 N HA 0.044 4.785 4.740 0.002 0.000 0.293 132 N C -0.193 174.940 175.510 -0.629 0.000 1.026 132 N CA -0.247 52.360 53.050 -0.739 0.000 0.857 132 N CB 1.437 39.162 38.487 -1.271 0.000 1.256 132 N HN 0.480 nan 8.380 nan 0.000 0.484 133 E N 1.031 121.020 120.200 -0.352 0.000 2.358 133 E HA -0.052 4.299 4.350 0.002 0.000 0.195 133 E C 1.338 177.821 176.600 -0.195 0.000 1.010 133 E CA 0.603 56.863 56.400 -0.234 0.000 0.856 133 E CB 0.046 29.660 29.700 -0.142 0.000 0.795 133 E HN 0.712 nan 8.360 nan 0.000 0.504 134 S N -0.408 115.164 115.700 -0.214 0.000 2.607 134 S HA 0.005 4.476 4.470 0.002 0.000 0.224 134 S C 0.790 175.326 174.600 -0.107 0.000 0.969 134 S CA 0.390 58.516 58.200 -0.123 0.000 0.927 134 S CB -0.122 63.032 63.200 -0.076 0.000 0.772 134 S HN -0.007 nan 8.310 nan 0.000 0.533 135 S N 1.186 116.734 115.700 -0.253 0.000 3.521 135 S HA -0.148 4.323 4.470 0.002 0.000 0.362 135 S C 0.023 174.737 174.600 0.189 0.000 1.044 135 S CA 0.758 58.868 58.200 -0.150 0.000 1.091 135 S CB -2.575 60.752 63.200 0.212 0.000 0.908 135 S HN 0.819 nan 8.310 nan 0.000 0.473 136 W N -2.990 118.358 121.300 0.080 0.000 5.121 136 W HA -0.284 4.376 4.660 0.000 0.000 0.372 136 W C 1.094 177.647 176.519 0.057 0.000 1.394 136 W CA 0.333 57.717 57.345 0.066 0.000 0.885 136 W CB -2.296 27.206 29.460 0.070 0.000 2.520 136 W HN 0.526 nan 8.180 nan 0.000 1.455 137 L N 0.996 122.317 121.223 0.164 0.000 2.021 137 L HA -0.214 4.127 4.340 0.002 0.000 0.215 137 L C 2.446 179.383 176.870 0.112 0.000 1.074 137 L CA 2.526 57.437 54.840 0.117 0.000 0.760 137 L CB -1.003 41.093 42.059 0.062 0.000 0.889 137 L HN 0.346 nan 8.230 nan 0.000 0.433 138 L N -1.168 120.120 121.223 0.107 0.000 2.079 138 L HA -0.226 4.115 4.340 0.002 0.000 0.210 138 L C 2.492 179.422 176.870 0.100 0.000 1.081 138 L CA 1.576 56.471 54.840 0.091 0.000 0.752 138 L CB -0.586 41.522 42.059 0.083 0.000 0.896 138 L HN 0.459 nan 8.230 nan 0.000 0.433 139 A N -0.597 122.301 122.820 0.131 0.000 1.908 139 A HA -0.283 4.038 4.320 0.002 0.000 0.218 139 A C 2.057 179.693 177.584 0.087 0.000 1.181 139 A CA 1.725 53.827 52.037 0.109 0.000 0.627 139 A CB -0.488 18.586 19.000 0.123 0.000 0.818 139 A HN 0.587 nan 8.150 nan 0.000 0.445 140 Q N -0.517 119.343 119.800 0.100 0.000 2.061 140 Q HA -0.183 4.158 4.340 0.002 0.000 0.204 140 Q C 1.990 178.029 176.000 0.065 0.000 0.984 140 Q CA 1.523 57.369 55.803 0.071 0.000 0.846 140 Q CB -0.188 28.593 28.738 0.072 0.000 0.902 140 Q HN 0.481 nan 8.270 nan 0.000 0.421 141 K N 0.534 120.976 120.400 0.070 0.000 2.103 141 K HA -0.091 4.230 4.320 0.002 0.000 0.204 141 K C 1.879 178.523 176.600 0.074 0.000 1.052 141 K CA 0.760 57.086 56.287 0.065 0.000 0.945 141 K CB -0.043 32.492 32.500 0.059 0.000 0.722 141 K HN 0.193 nan 8.250 nan 0.000 0.443 142 E N 1.292 121.538 120.200 0.076 0.000 2.077 142 E HA -0.127 4.224 4.350 0.002 0.000 0.193 142 E C 2.097 178.752 176.600 0.093 0.000 0.989 142 E CA 0.594 57.043 56.400 0.081 0.000 0.800 142 E CB -0.219 29.522 29.700 0.069 0.000 0.746 142 E HN 0.233 nan 8.360 nan 0.000 0.452 143 L N 0.580 121.853 121.223 0.084 0.000 2.056 143 L HA -0.184 4.157 4.340 0.002 0.000 0.207 143 L C 2.258 179.190 176.870 0.103 0.000 1.078 143 L CA 1.200 56.095 54.840 0.091 0.000 0.749 143 L CB -0.174 41.926 42.059 0.070 0.000 0.901 143 L HN 0.168 nan 8.230 nan 0.000 0.433 144 Q N -0.530 119.324 119.800 0.089 0.000 2.437 144 Q HA -0.186 4.155 4.340 0.002 0.000 0.210 144 Q C 1.740 177.796 176.000 0.092 0.000 0.972 144 Q CA 0.775 56.630 55.803 0.087 0.000 0.903 144 Q CB 0.127 28.906 28.738 0.068 0.000 0.967 144 Q HN 0.430 nan 8.270 nan 0.000 0.486 145 K N 0.533 121.003 120.400 0.116 0.000 2.439 145 K HA -0.050 4.271 4.320 0.002 0.000 0.197 145 K C 1.783 178.500 176.600 0.195 0.000 1.041 145 K CA 0.339 56.712 56.287 0.145 0.000 0.970 145 K CB -0.005 32.634 32.500 0.231 0.000 0.773 145 K HN 0.269 nan 8.250 nan 0.000 0.479 146 I N 1.578 122.262 120.570 0.190 0.000 2.315 146 I HA -0.320 3.851 4.170 0.002 0.000 0.251 146 I C 0.851 177.079 176.117 0.185 0.000 1.125 146 I CA 1.434 62.868 61.300 0.224 0.000 1.392 146 I CB 0.073 38.195 38.000 0.203 0.000 1.065 146 I HN 0.159 nan 8.210 nan 0.000 0.424 147 N N -0.160 118.596 118.700 0.094 0.000 2.322 147 N HA 0.124 4.865 4.740 0.002 0.000 0.194 147 N C 1.185 176.620 175.510 -0.123 0.000 1.126 147 N CA 0.325 53.375 53.050 0.000 0.000 0.845 147 N CB 0.132 38.634 38.487 0.025 0.000 0.976 147 N HN 0.372 nan 8.380 nan 0.000 0.475 148 M N -0.889 118.600 119.600 -0.185 0.000 2.541 148 M HA 0.080 4.561 4.480 0.002 0.000 0.252 148 M C -0.606 175.267 176.300 -0.712 0.000 1.125 148 M CA 0.666 55.683 55.300 -0.472 0.000 1.091 148 M CB 0.233 32.457 32.600 -0.627 0.000 1.420 148 M HN -0.017 nan 8.290 nan 0.000 0.486 149 Y N -1.083 119.150 120.300 -0.112 0.000 2.485 149 Y HA 0.320 4.871 4.550 0.002 0.000 0.345 149 Y C 0.804 176.567 175.900 -0.227 0.000 0.998 149 Y CA -0.965 57.059 58.100 -0.127 0.000 1.059 149 Y CB 1.194 39.630 38.460 -0.038 0.000 1.234 149 Y HN -0.203 nan 8.280 nan 0.000 0.461 150 K N 1.385 121.706 120.400 -0.131 0.000 2.276 150 K HA 0.337 4.658 4.320 0.002 0.000 0.198 150 K C 0.456 177.141 176.600 0.142 0.000 1.052 150 K CA 0.297 56.388 56.287 -0.325 0.000 0.984 150 K CB 0.408 32.553 32.500 -0.593 0.000 0.836 150 K HN 0.674 nan 8.250 nan 0.000 0.490 151 A N 2.360 125.279 122.820 0.165 0.000 2.488 151 A HA 0.142 4.463 4.320 0.002 0.000 0.249 151 A C -1.921 175.824 177.584 0.268 0.000 1.083 151 A CA -1.121 51.042 52.037 0.211 0.000 0.768 151 A CB 0.129 19.194 19.000 0.109 0.000 1.017 151 A HN -0.035 nan 8.150 nan 0.000 0.496 152 P HA -0.207 nan 4.420 nan 0.000 0.216 152 P C 1.735 179.087 177.300 0.086 0.000 1.153 152 P CA 1.374 64.577 63.100 0.172 0.000 0.858 152 P CB 0.049 31.750 31.700 0.003 0.000 0.789 153 R N -0.074 120.444 120.500 0.029 0.000 2.091 153 R HA -0.163 4.178 4.340 0.002 0.000 0.238 153 R C 1.529 177.804 176.300 -0.041 0.000 1.136 153 R CA 1.973 58.060 56.100 -0.022 0.000 0.959 153 R CB -0.668 29.605 30.300 -0.045 0.000 0.856 153 R HN 0.123 nan 8.270 nan 0.000 0.437 154 D N 0.159 120.523 120.400 -0.060 0.000 2.149 154 D HA -0.089 4.552 4.640 0.002 0.000 0.201 154 D C 1.764 177.968 176.300 -0.161 0.000 0.972 154 D CA 1.020 54.888 54.000 -0.220 0.000 0.835 154 D CB 0.005 40.600 40.800 -0.342 0.000 0.966 154 D HN 0.265 nan 8.370 nan 0.000 0.476 155 K N 0.521 120.955 120.400 0.057 0.000 2.057 155 K HA -0.056 4.265 4.320 0.002 0.000 0.207 155 K C 2.193 178.874 176.600 0.135 0.000 1.049 155 K CA 0.439 56.825 56.287 0.165 0.000 0.931 155 K CB -0.115 32.565 32.500 0.300 0.000 0.714 155 K HN 0.118 nan 8.250 nan 0.000 0.440 156 L N 1.062 122.344 121.223 0.099 0.000 2.141 156 L HA -0.154 4.187 4.340 0.002 0.000 0.209 156 L C 2.091 178.997 176.870 0.060 0.000 1.094 156 L CA 1.007 55.898 54.840 0.086 0.000 0.763 156 L CB -0.080 41.979 42.059 -0.001 0.000 0.908 156 L HN 0.024 nan 8.230 nan 0.000 0.437 157 V N -0.716 119.196 119.914 -0.004 0.000 2.490 157 V HA -0.324 3.797 4.120 0.002 0.000 0.250 157 V C 2.625 178.713 176.094 -0.009 0.000 1.061 157 V CA 1.695 63.977 62.300 -0.030 0.000 1.064 157 V CB -0.439 31.326 31.823 -0.096 0.000 0.670 157 V HN 0.593 nan 8.190 nan 0.000 0.461 158 C N -0.153 119.150 119.300 0.004 0.000 2.413 158 C HA -0.161 4.300 4.460 0.002 0.000 0.276 158 C C 2.529 177.568 174.990 0.082 0.000 1.236 158 C CA 0.976 60.028 59.018 0.057 0.000 1.735 158 C CB -0.961 26.846 27.740 0.113 0.000 2.031 158 C HN 0.525 nan 8.230 nan 0.000 0.474 159 I N 0.653 121.292 120.570 0.114 0.000 2.179 159 I HA -0.213 3.958 4.170 0.002 0.000 0.242 159 I C 2.396 178.578 176.117 0.108 0.000 1.088 159 I CA 1.597 62.981 61.300 0.141 0.000 1.357 159 I CB -0.369 37.765 38.000 0.224 0.000 1.051 159 I HN 0.331 nan 8.210 nan 0.000 0.409 160 L N 0.111 121.387 121.223 0.087 0.000 2.056 160 L HA -0.177 4.164 4.340 0.002 0.000 0.207 160 L C 2.283 179.136 176.870 -0.028 0.000 1.078 160 L CA 1.040 55.898 54.840 0.030 0.000 0.749 160 L CB -0.854 41.233 42.059 0.046 0.000 0.901 160 L HN 0.284 nan 8.230 nan 0.000 0.433 161 N N -0.045 118.655 118.700 -0.000 0.000 2.069 161 N HA -0.233 4.508 4.740 0.002 0.000 0.191 161 N C 1.974 177.490 175.510 0.011 0.000 1.031 161 N CA 1.688 54.738 53.050 -0.000 0.000 0.852 161 N CB -0.922 37.573 38.487 0.014 0.000 1.018 161 N HN 0.402 nan 8.380 nan 0.000 0.423 162 C N 0.606 119.925 119.300 0.032 0.000 2.398 162 C HA -0.164 4.297 4.460 0.002 0.000 0.276 162 C C 2.986 177.997 174.990 0.034 0.000 1.222 162 C CA 0.816 59.859 59.018 0.042 0.000 1.746 162 C CB -1.320 26.451 27.740 0.052 0.000 2.039 162 C HN 0.565 nan 8.230 nan 0.000 0.470 163 C N 0.539 119.850 119.300 0.018 0.000 2.429 163 C HA -0.062 4.399 4.460 0.002 0.000 0.277 163 C C 2.689 177.625 174.990 -0.090 0.000 1.262 163 C CA 1.477 60.510 59.018 0.024 0.000 1.733 163 C CB -1.296 26.272 27.740 -0.286 0.000 2.010 163 C HN 0.684 nan 8.230 nan 0.000 0.483 164 K N 0.521 120.827 120.400 -0.156 0.000 2.057 164 K HA -0.093 4.228 4.320 0.002 0.000 0.206 164 K C 1.911 178.512 176.600 0.001 0.000 1.050 164 K CA 1.118 57.337 56.287 -0.113 0.000 0.935 164 K CB -0.338 32.110 32.500 -0.086 0.000 0.715 164 K HN 0.304 nan 8.250 nan 0.000 0.439 165 V N 1.869 121.803 119.914 0.033 0.000 2.287 165 V HA -0.270 3.851 4.120 0.002 0.000 0.248 165 V C 2.165 178.337 176.094 0.131 0.000 1.053 165 V CA 1.718 64.067 62.300 0.081 0.000 1.027 165 V CB -0.417 31.458 31.823 0.086 0.000 0.646 165 V HN 0.278 nan 8.190 nan 0.000 0.447 166 I N 0.181 120.821 120.570 0.116 0.000 2.127 166 I HA -0.266 3.905 4.170 0.002 0.000 0.241 166 I C 2.472 178.697 176.117 0.180 0.000 1.075 166 I CA 1.676 63.035 61.300 0.098 0.000 1.334 166 I CB -0.586 37.365 38.000 -0.081 0.000 1.040 166 I HN 0.360 nan 8.210 nan 0.000 0.405 167 N N 0.997 119.823 118.700 0.211 0.000 2.104 167 N HA -0.174 4.567 4.740 0.002 0.000 0.190 167 N C 1.584 177.187 175.510 0.154 0.000 1.024 167 N CA 1.317 54.480 53.050 0.188 0.000 0.853 167 N CB -0.488 38.041 38.487 0.071 0.000 1.008 167 N HN 0.373 nan 8.380 nan 0.000 0.424 168 N N 0.990 119.764 118.700 0.124 0.000 2.188 168 N HA -0.038 4.703 4.740 0.002 0.000 0.184 168 N C 1.907 177.509 175.510 0.154 0.000 1.018 168 N CA 0.483 53.602 53.050 0.116 0.000 0.858 168 N CB -0.311 38.227 38.487 0.085 0.000 0.989 168 N HN 0.296 nan 8.380 nan 0.000 0.426 169 L N 0.297 121.645 121.223 0.209 0.000 2.109 169 L HA -0.010 4.331 4.340 0.002 0.000 0.207 169 L C 2.158 179.219 176.870 0.319 0.000 1.086 169 L CA 0.497 55.494 54.840 0.261 0.000 0.760 169 L CB -0.315 41.978 42.059 0.390 0.000 0.910 169 L HN 0.100 nan 8.230 nan 0.000 0.437 170 L N -0.565 120.873 121.223 0.360 0.000 2.046 170 L HA -0.239 4.102 4.340 0.002 0.000 0.208 170 L C 2.550 179.651 176.870 0.384 0.000 1.077 170 L CA 1.108 56.209 54.840 0.434 0.000 0.747 170 L CB -0.374 41.880 42.059 0.324 0.000 0.896 170 L HN 0.282 nan 8.230 nan 0.000 0.432 171 L N -0.095 121.283 121.223 0.257 0.000 2.042 171 L HA -0.268 4.073 4.340 0.002 0.000 0.210 171 L C 2.365 179.316 176.870 0.134 0.000 1.076 171 L CA 1.453 56.406 54.840 0.188 0.000 0.749 171 L CB -0.384 41.754 42.059 0.133 0.000 0.893 171 L HN 0.407 nan 8.230 nan 0.000 0.432 172 N N 0.078 118.849 118.700 0.119 0.000 2.120 172 N HA -0.155 4.586 4.740 0.002 0.000 0.188 172 N C 1.765 177.293 175.510 0.031 0.000 1.024 172 N CA 1.532 54.622 53.050 0.067 0.000 0.852 172 N CB -0.330 38.195 38.487 0.064 0.000 1.003 172 N HN 0.370 nan 8.380 nan 0.000 0.424 173 A N 0.530 123.380 122.820 0.050 0.000 1.902 173 A HA -0.150 4.171 4.320 0.002 0.000 0.217 173 A C 2.380 179.838 177.584 -0.210 0.000 1.181 173 A CA 2.190 54.191 52.037 -0.060 0.000 0.623 173 A CB -0.918 18.086 19.000 0.007 0.000 0.818 173 A HN 0.467 nan 8.150 nan 0.000 0.443 174 S N -0.186 115.418 115.700 -0.161 0.000 2.402 174 S HA -0.086 4.385 4.470 0.002 0.000 0.229 174 S C 1.856 176.412 174.600 -0.073 0.000 1.021 174 S CA 1.277 59.369 58.200 -0.179 0.000 0.974 174 S CB -0.694 62.561 63.200 0.093 0.000 0.800 174 S HN 0.449 nan 8.310 nan 0.000 0.484 175 I N 2.275 122.832 120.570 -0.022 0.000 2.142 175 I HA -0.125 4.046 4.170 0.002 0.000 0.240 175 I C 3.054 179.148 176.117 -0.038 0.000 1.078 175 I CA 1.317 62.609 61.300 -0.014 0.000 1.343 175 I CB -0.580 37.425 38.000 0.007 0.000 1.046 175 I HN 0.436 nan 8.210 nan 0.000 0.405 176 A N -0.152 122.637 122.820 -0.052 0.000 2.067 176 A HA -0.161 4.160 4.320 0.002 0.000 0.219 176 A C 2.244 179.782 177.584 -0.077 0.000 1.158 176 A CA 1.871 53.874 52.037 -0.058 0.000 0.661 176 A CB -0.530 18.436 19.000 -0.057 0.000 0.801 176 A HN 0.514 nan 8.150 nan 0.000 0.452 177 S N -1.391 114.238 115.700 -0.117 0.000 2.554 177 S HA 0.119 4.590 4.470 0.002 0.000 0.226 177 S C 0.476 175.015 174.600 -0.101 0.000 0.980 177 S CA 0.210 58.332 58.200 -0.130 0.000 0.939 177 S CB -0.470 62.601 63.200 -0.215 0.000 0.832 177 S HN 0.470 nan 8.310 nan 0.000 0.486 178 N N 1.559 120.215 118.700 -0.074 0.000 2.667 178 N HA -0.146 4.595 4.740 0.002 0.000 0.263 178 N C -0.763 174.728 175.510 -0.032 0.000 1.038 178 N CA 1.017 54.042 53.050 -0.041 0.000 0.749 178 N CB -0.849 37.622 38.487 -0.027 0.000 0.892 178 N HN 0.784 nan 8.380 nan 0.000 0.546 179 E N -0.401 119.778 120.200 -0.034 0.000 2.423 179 E HA 0.347 4.698 4.350 0.002 0.000 0.269 179 E C -0.463 176.179 176.600 0.071 0.000 0.948 179 E CA -0.871 55.537 56.400 0.014 0.000 0.802 179 E CB 0.723 30.418 29.700 -0.008 0.000 1.339 179 E HN 0.204 nan 8.360 nan 0.000 0.445 180 N N 0.612 119.380 118.700 0.113 0.000 2.345 180 N HA 0.064 4.805 4.740 0.002 0.000 0.243 180 N C -0.728 174.898 175.510 0.194 0.000 1.246 180 N CA 0.285 53.412 53.050 0.128 0.000 0.863 180 N CB 0.388 38.945 38.487 0.117 0.000 1.096 180 N HN 0.507 nan 8.380 nan 0.000 0.446 181 A N 3.249 126.155 122.820 0.144 0.000 2.531 181 A HA 0.180 4.501 4.320 0.002 0.000 0.236 181 A C -1.841 175.842 177.584 0.166 0.000 1.062 181 A CA -0.809 51.323 52.037 0.159 0.000 0.760 181 A CB -0.491 18.568 19.000 0.099 0.000 0.995 181 A HN 0.544 nan 8.150 nan 0.000 0.501 182 P HA 0.234 nan 4.420 nan 0.000 0.268 182 P C 0.386 177.700 177.300 0.024 0.000 1.204 182 P CA 0.470 63.589 63.100 0.031 0.000 0.768 182 P CB 0.889 32.607 31.700 0.030 0.000 0.842 183 G N 0.836 109.625 108.800 -0.020 0.000 2.971 183 G HA2 0.455 4.416 3.960 0.002 0.000 0.235 183 G HA3 0.455 4.416 3.960 0.002 0.000 0.235 183 G C 0.987 175.916 174.900 0.050 0.000 1.351 183 G CA -0.066 45.041 45.100 0.013 0.000 1.039 183 G HN 0.395 nan 8.290 nan 0.000 0.563 184 A N -0.315 122.550 122.820 0.075 0.000 1.972 184 A HA -0.083 4.238 4.320 0.002 0.000 0.219 184 A C 2.143 179.759 177.584 0.052 0.000 1.169 184 A CA 1.948 54.064 52.037 0.131 0.000 0.635 184 A CB -0.571 18.509 19.000 0.134 0.000 0.810 184 A HN 0.483 nan 8.150 nan 0.000 0.446 185 N N 0.006 118.698 118.700 -0.013 0.000 2.205 185 N HA -0.142 4.599 4.740 0.002 0.000 0.186 185 N C 1.495 176.923 175.510 -0.136 0.000 1.015 185 N CA 1.751 54.761 53.050 -0.066 0.000 0.862 185 N CB -0.259 38.190 38.487 -0.063 0.000 0.986 185 N HN 0.631 nan 8.380 nan 0.000 0.429 186 E N -0.497 119.591 120.200 -0.187 0.000 2.102 186 E HA 0.081 4.432 4.350 0.002 0.000 0.190 186 E C 1.511 177.983 176.600 -0.213 0.000 0.971 186 E CA 0.133 56.334 56.400 -0.332 0.000 0.821 186 E CB -0.316 29.002 29.700 -0.636 0.000 0.777 186 E HN 0.270 nan 8.360 nan 0.000 0.460 187 F N 0.778 120.615 119.950 -0.189 0.000 2.084 187 F HA -0.119 4.408 4.527 0.001 0.000 0.296 187 F C 1.919 177.628 175.800 -0.152 0.000 1.111 187 F CA 0.849 58.772 58.000 -0.130 0.000 1.224 187 F CB -0.221 38.792 39.000 0.022 0.000 0.991 187 F HN 0.062 nan 8.300 nan 0.000 0.471 188 L N 1.346 122.514 121.223 -0.091 0.000 1.989 188 L HA -0.070 4.271 4.340 0.002 0.000 0.211 188 L C -0.787 175.869 176.870 -0.356 0.000 1.071 188 L CA 2.217 56.936 54.840 -0.202 0.000 0.749 188 L CB -2.059 39.955 42.059 -0.076 0.000 0.890 188 L HN -0.011 nan 8.230 nan 0.000 0.431 189 P HA -0.153 nan 4.420 nan 0.000 0.216 189 P C 2.065 179.144 177.300 -0.368 0.000 1.150 189 P CA 1.544 64.441 63.100 -0.339 0.000 0.843 189 P CB -0.063 31.477 31.700 -0.267 0.000 0.787 190 V N -0.682 118.927 119.914 -0.508 0.000 2.427 190 V HA -0.192 3.929 4.120 0.002 0.000 0.248 190 V C 2.388 178.108 176.094 -0.623 0.000 1.051 190 V CA 1.382 63.247 62.300 -0.725 0.000 1.048 190 V CB -1.219 29.984 31.823 -1.033 0.000 0.666 190 V HN 0.052 nan 8.190 nan 0.000 0.456 191 L N 0.029 120.835 121.223 -0.694 0.000 2.046 191 L HA -0.143 4.198 4.340 0.002 0.000 0.208 191 L C 2.164 178.856 176.870 -0.296 0.000 1.077 191 L CA 1.878 56.389 54.840 -0.547 0.000 0.747 191 L CB -0.479 41.193 42.059 -0.645 0.000 0.896 191 L HN 0.214 nan 8.230 nan 0.000 0.432 192 I N -1.700 118.706 120.570 -0.273 0.000 2.127 192 I HA -0.359 3.812 4.170 0.002 0.000 0.241 192 I C 2.396 178.461 176.117 -0.086 0.000 1.075 192 I CA 1.820 63.021 61.300 -0.165 0.000 1.334 192 I CB -0.536 37.314 38.000 -0.251 0.000 1.040 192 I HN 0.332 nan 8.210 nan 0.000 0.405 193 Y N 1.357 121.527 120.300 -0.216 0.000 2.128 193 Y HA -0.268 4.283 4.550 0.001 0.000 0.284 193 Y C 2.506 178.354 175.900 -0.087 0.000 1.154 193 Y CA 1.798 59.820 58.100 -0.131 0.000 1.149 193 Y CB -0.437 37.940 38.460 -0.139 0.000 0.976 193 Y HN -0.137 nan 8.280 nan 0.000 0.505 194 V N -0.495 119.398 119.914 -0.035 0.000 2.332 194 V HA -0.363 3.758 4.120 0.002 0.000 0.248 194 V C 2.254 178.296 176.094 -0.086 0.000 1.055 194 V CA 2.479 64.749 62.300 -0.049 0.000 1.038 194 V CB -1.118 30.661 31.823 -0.073 0.000 0.651 194 V HN 0.503 nan 8.190 nan 0.000 0.450 195 T N 0.128 114.627 114.554 -0.092 0.000 2.737 195 T HA -0.099 4.252 4.350 0.002 0.000 0.265 195 T C 1.826 176.479 174.700 -0.078 0.000 1.038 195 T CA 1.709 63.774 62.100 -0.058 0.000 1.144 195 T CB -0.267 68.578 68.868 -0.039 0.000 0.866 195 T HN 0.339 nan 8.240 nan 0.000 0.434 196 I N 0.750 121.248 120.570 -0.121 0.000 2.163 196 I HA -0.199 3.972 4.170 0.002 0.000 0.243 196 I C 2.593 178.586 176.117 -0.206 0.000 1.085 196 I CA 1.188 62.391 61.300 -0.162 0.000 1.347 196 I CB -0.266 37.618 38.000 -0.194 0.000 1.044 196 I HN 0.072 nan 8.210 nan 0.000 0.408 197 K N 0.813 121.050 120.400 -0.271 0.000 2.097 197 K HA -0.056 4.265 4.320 0.002 0.000 0.205 197 K C 2.145 178.676 176.600 -0.115 0.000 1.050 197 K CA 1.494 57.640 56.287 -0.235 0.000 0.938 197 K CB -0.447 31.872 32.500 -0.301 0.000 0.718 197 K HN 0.341 nan 8.250 nan 0.000 0.442 198 A N 1.484 124.259 122.820 -0.074 0.000 1.968 198 A HA -0.135 4.186 4.320 0.002 0.000 0.217 198 A C 0.817 178.395 177.584 -0.010 0.000 1.169 198 A CA 0.712 52.737 52.037 -0.019 0.000 0.638 198 A CB -0.522 18.485 19.000 0.011 0.000 0.812 198 A HN 0.455 nan 8.150 nan 0.000 0.446 199 N N -0.445 118.233 118.700 -0.036 0.000 2.678 199 N HA -0.107 4.634 4.740 0.002 0.000 0.268 199 N C -2.746 172.811 175.510 0.079 0.000 1.010 199 N CA 0.802 53.838 53.050 -0.023 0.000 0.784 199 N CB -0.807 37.599 38.487 -0.135 0.000 0.905 199 N HN 0.283 nan 8.380 nan 0.000 0.552 200 P HA 0.279 nan 4.420 nan 0.000 0.276 200 P C -2.466 174.945 177.300 0.185 0.000 1.235 200 P CA -1.099 62.081 63.100 0.133 0.000 0.772 200 P CB 0.311 32.085 31.700 0.124 0.000 0.871 201 P HA 0.043 nan 4.420 nan 0.000 0.268 201 P C -0.195 177.227 177.300 0.203 0.000 1.205 201 P CA 0.311 63.532 63.100 0.203 0.000 0.771 201 P CB 0.123 31.905 31.700 0.137 0.000 0.858 202 Q N -0.437 119.477 119.800 0.190 0.000 2.451 202 Q HA -0.224 4.117 4.340 0.002 0.000 0.305 202 Q C 0.576 176.696 176.000 0.200 0.000 1.345 202 Q CA -0.136 55.779 55.803 0.186 0.000 0.854 202 Q CB -1.709 27.183 28.738 0.256 0.000 1.162 202 Q HN 0.376 nan 8.270 nan 0.000 0.440 203 L N -0.616 120.722 121.223 0.192 0.000 2.056 203 L HA -0.143 4.198 4.340 0.002 0.000 0.207 203 L C 2.179 179.146 176.870 0.161 0.000 1.078 203 L CA 2.737 57.684 54.840 0.178 0.000 0.749 203 L CB -0.334 41.816 42.059 0.151 0.000 0.901 203 L HN 0.533 nan 8.230 nan 0.000 0.433 204 H N -1.078 118.030 119.070 0.063 0.000 2.319 204 H HA -0.120 4.437 4.556 0.002 0.000 0.299 204 H C 2.174 177.509 175.328 0.012 0.000 1.092 204 H CA 2.109 58.177 56.048 0.033 0.000 1.302 204 H CB -0.153 29.617 29.762 0.014 0.000 1.373 204 H HN 0.398 nan 8.280 nan 0.000 0.497 205 S N 0.131 115.770 115.700 -0.102 0.000 2.382 205 S HA -0.147 4.324 4.470 0.002 0.000 0.228 205 S C 1.962 176.440 174.600 -0.202 0.000 1.027 205 S CA 0.990 58.986 58.200 -0.339 0.000 0.991 205 S CB -0.209 62.601 63.200 -0.651 0.000 0.823 205 S HN 0.537 nan 8.310 nan 0.000 0.469 206 N N 1.559 120.317 118.700 0.097 0.000 2.120 206 N HA -0.017 4.724 4.740 0.002 0.000 0.188 206 N C 1.704 177.435 175.510 0.369 0.000 1.024 206 N CA 1.027 54.314 53.050 0.395 0.000 0.852 206 N CB -0.396 38.325 38.487 0.390 0.000 1.003 206 N HN 0.365 nan 8.380 nan 0.000 0.424 207 L N 0.772 122.130 121.223 0.225 0.000 2.056 207 L HA -0.077 4.264 4.340 0.002 0.000 0.207 207 L C 2.444 179.485 176.870 0.285 0.000 1.078 207 L CA 0.660 55.665 54.840 0.275 0.000 0.749 207 L CB -0.534 41.564 42.059 0.064 0.000 0.901 207 L HN 0.108 nan 8.230 nan 0.000 0.433 208 L N -1.070 120.193 121.223 0.068 0.000 2.012 208 L HA -0.291 4.050 4.340 0.002 0.000 0.210 208 L C 2.720 179.704 176.870 0.190 0.000 1.073 208 L CA 1.588 56.457 54.840 0.048 0.000 0.748 208 L CB -0.576 41.402 42.059 -0.134 0.000 0.891 208 L HN 0.221 nan 8.230 nan 0.000 0.431 209 Y N 0.513 120.899 120.300 0.144 0.000 2.165 209 Y HA -0.279 4.272 4.550 0.001 0.000 0.286 209 Y C 2.321 178.428 175.900 0.345 0.000 1.155 209 Y CA 1.620 59.920 58.100 0.333 0.000 1.164 209 Y CB -0.143 38.562 38.460 0.408 0.000 0.978 209 Y HN 0.046 nan 8.280 nan 0.000 0.513 210 I N 0.099 120.853 120.570 0.307 0.000 2.202 210 I HA -0.345 3.826 4.170 0.002 0.000 0.242 210 I C 2.643 178.715 176.117 -0.075 0.000 1.091 210 I CA 1.828 63.176 61.300 0.080 0.000 1.368 210 I CB -0.541 37.521 38.000 0.103 0.000 1.058 210 I HN 0.288 nan 8.210 nan 0.000 0.410 211 Q N 0.823 120.652 119.800 0.048 0.000 2.112 211 Q HA -0.249 4.092 4.340 0.002 0.000 0.206 211 Q C 2.344 178.297 176.000 -0.079 0.000 0.987 211 Q CA 1.819 57.636 55.803 0.024 0.000 0.858 211 Q CB 0.066 28.937 28.738 0.222 0.000 0.905 211 Q HN 0.416 nan 8.270 nan 0.000 0.420 212 R N -1.606 118.808 120.500 -0.143 0.000 2.100 212 R HA -0.053 4.288 4.340 0.002 0.000 0.220 212 R C 1.263 177.216 176.300 -0.579 0.000 1.091 212 R CA 1.277 57.125 56.100 -0.420 0.000 0.986 212 R CB 0.176 30.092 30.300 -0.640 0.000 0.888 212 R HN 0.342 nan 8.270 nan 0.000 0.444 213 Y N -0.561 119.665 120.300 -0.124 0.000 2.445 213 Y HA 0.222 4.773 4.550 0.001 0.000 0.247 213 Y C 0.538 176.437 175.900 -0.001 0.000 1.129 213 Y CA -0.798 57.239 58.100 -0.105 0.000 1.251 213 Y CB 0.459 38.726 38.460 -0.322 0.000 1.176 213 Y HN -0.182 nan 8.280 nan 0.000 0.522 214 R N 2.284 122.793 120.500 0.016 0.000 2.537 214 R HA 0.089 4.430 4.340 0.002 0.000 0.280 214 R C -0.155 176.172 176.300 0.045 0.000 1.058 214 R CA -0.155 55.941 56.100 -0.006 0.000 1.057 214 R CB 0.301 30.533 30.300 -0.114 0.000 0.973 214 R HN 0.089 nan 8.270 nan 0.000 0.438 215 R N 3.363 123.873 120.500 0.016 0.000 2.485 215 R HA -0.119 4.222 4.340 0.002 0.000 0.304 215 R C 0.889 177.199 176.300 0.016 0.000 0.934 215 R CA 1.042 57.156 56.100 0.025 0.000 1.102 215 R CB 0.189 30.423 30.300 -0.110 0.000 0.906 215 R HN 0.842 nan 8.270 nan 0.000 0.407 216 E N 1.919 122.148 120.200 0.049 0.000 2.274 216 E HA -0.157 4.194 4.350 0.002 0.000 0.194 216 E C 1.180 177.779 176.600 -0.002 0.000 0.996 216 E CA 1.452 57.858 56.400 0.011 0.000 0.840 216 E CB 0.136 29.846 29.700 0.015 0.000 0.772 216 E HN 0.590 nan 8.360 nan 0.000 0.491 217 S N 0.286 115.987 115.700 0.001 0.000 2.447 217 S HA -0.042 4.429 4.470 0.002 0.000 0.233 217 S C 1.639 176.230 174.600 -0.015 0.000 1.006 217 S CA 0.501 58.697 58.200 -0.007 0.000 0.957 217 S CB -0.004 63.191 63.200 -0.007 0.000 0.773 217 S HN 0.117 nan 8.310 nan 0.000 0.507 218 K N 0.428 120.813 120.400 -0.026 0.000 2.352 218 K HA 0.323 4.644 4.320 0.002 0.000 0.194 218 K C 0.352 176.929 176.600 -0.039 0.000 1.038 218 K CA -0.043 56.224 56.287 -0.033 0.000 1.023 218 K CB -0.431 32.040 32.500 -0.047 0.000 0.840 218 K HN 0.361 nan 8.250 nan 0.000 0.519 219 L N 2.757 123.949 121.223 -0.050 0.000 2.423 219 L HA 0.122 4.463 4.340 0.002 0.000 0.249 219 L C -0.424 176.435 176.870 -0.018 0.000 1.276 219 L CA -0.446 54.353 54.840 -0.069 0.000 1.199 219 L CB -0.486 41.497 42.059 -0.128 0.000 1.407 219 L HN -0.089 nan 8.230 nan 0.000 0.410 220 V N 0.236 120.151 119.914 0.002 0.000 3.202 220 V HA 1.031 5.152 4.120 0.002 0.000 0.306 220 V C 0.563 176.675 176.094 0.031 0.000 1.283 220 V CA -0.228 62.083 62.300 0.018 0.000 1.065 220 V CB 0.904 32.731 31.823 0.007 0.000 1.079 220 V HN 0.757 nan 8.190 nan 0.000 0.448 221 G N 0.444 109.259 108.800 0.026 0.000 2.574 221 G HA2 -0.322 3.639 3.960 0.002 0.000 0.286 221 G HA3 -0.322 3.639 3.960 0.002 0.000 0.286 221 G C 0.781 175.703 174.900 0.038 0.000 1.212 221 G CA 1.249 46.360 45.100 0.019 0.000 0.979 221 G HN 1.398 nan 8.290 nan 0.000 0.557 222 E N 0.330 120.555 120.200 0.043 0.000 2.077 222 E HA -0.053 4.298 4.350 0.002 0.000 0.193 222 E C 3.044 179.767 176.600 0.204 0.000 0.989 222 E CA 1.838 58.290 56.400 0.086 0.000 0.800 222 E CB -0.439 29.343 29.700 0.136 0.000 0.746 222 E HN 0.883 nan 8.360 nan 0.000 0.452 223 A N 1.264 124.194 122.820 0.182 0.000 1.903 223 A HA -0.240 4.081 4.320 0.002 0.000 0.219 223 A C 2.379 180.086 177.584 0.204 0.000 1.191 223 A CA 2.260 54.413 52.037 0.194 0.000 0.638 223 A CB -0.858 18.197 19.000 0.092 0.000 0.823 223 A HN 0.416 nan 8.150 nan 0.000 0.451 224 A N -2.037 120.870 122.820 0.145 0.000 1.969 224 A HA -0.029 4.292 4.320 0.002 0.000 0.218 224 A C 2.105 179.788 177.584 0.165 0.000 1.169 224 A CA 1.576 53.712 52.037 0.166 0.000 0.635 224 A CB -0.708 18.355 19.000 0.105 0.000 0.810 224 A HN 0.734 nan 8.150 nan 0.000 0.445 225 Y N -0.418 119.851 120.300 -0.052 0.000 2.114 225 Y HA -0.215 4.335 4.550 0.002 0.000 0.284 225 Y C 1.914 177.678 175.900 -0.226 0.000 1.143 225 Y CA 2.036 60.002 58.100 -0.223 0.000 1.135 225 Y CB -0.533 37.653 38.460 -0.457 0.000 0.980 225 Y HN 0.292 nan 8.280 nan 0.000 0.499 226 F N -1.608 118.384 119.950 0.069 0.000 2.234 226 F HA -0.165 4.363 4.527 0.002 0.000 0.299 226 F C 2.158 178.003 175.800 0.075 0.000 1.087 226 F CA 1.081 59.087 58.000 0.011 0.000 1.340 226 F CB -0.660 38.391 39.000 0.085 0.000 1.031 226 F HN 0.127 nan 8.300 nan 0.000 0.500 227 F N 1.155 121.181 119.950 0.127 0.000 2.146 227 F HA -0.192 4.336 4.527 0.001 0.000 0.298 227 F C 2.394 178.205 175.800 0.017 0.000 1.096 227 F CA 1.797 59.847 58.000 0.083 0.000 1.275 227 F CB -0.957 38.088 39.000 0.074 0.000 1.008 227 F HN -0.197 nan 8.300 nan 0.000 0.480 228 T N 0.504 115.023 114.554 -0.059 0.000 2.788 228 T HA -0.190 4.161 4.350 0.002 0.000 0.268 228 T C 1.865 176.432 174.700 -0.222 0.000 1.044 228 T CA 1.489 63.481 62.100 -0.180 0.000 1.139 228 T CB -0.420 68.362 68.868 -0.144 0.000 0.867 228 T HN 0.372 nan 8.240 nan 0.000 0.454 229 N N 0.818 119.382 118.700 -0.226 0.000 2.084 229 N HA -0.026 4.715 4.740 0.002 0.000 0.190 229 N C 1.980 177.455 175.510 -0.059 0.000 1.030 229 N CA 1.114 54.092 53.050 -0.119 0.000 0.849 229 N CB -0.216 38.305 38.487 0.055 0.000 1.012 229 N HN 0.325 nan 8.380 nan 0.000 0.423 230 I N 1.478 122.018 120.570 -0.050 0.000 2.315 230 I HA -0.209 3.962 4.170 0.002 0.000 0.248 230 I C 2.096 178.119 176.117 -0.156 0.000 1.117 230 I CA 0.725 61.978 61.300 -0.078 0.000 1.404 230 I CB 0.065 38.053 38.000 -0.021 0.000 1.071 230 I HN 0.084 nan 8.210 nan 0.000 0.419 231 L N 0.135 121.180 121.223 -0.297 0.000 2.042 231 L HA -0.242 4.099 4.340 0.002 0.000 0.210 231 L C 2.752 179.555 176.870 -0.112 0.000 1.076 231 L CA 1.802 56.490 54.840 -0.252 0.000 0.749 231 L CB -0.761 41.093 42.059 -0.342 0.000 0.893 231 L HN 0.412 nan 8.230 nan 0.000 0.432 232 S N -0.280 115.362 115.700 -0.098 0.000 2.406 232 S HA -0.081 4.390 4.470 0.002 0.000 0.228 232 S C 2.170 176.778 174.600 0.013 0.000 1.020 232 S CA 0.627 58.806 58.200 -0.036 0.000 0.965 232 S CB -0.304 62.866 63.200 -0.050 0.000 0.798 232 S HN 0.324 nan 8.310 nan 0.000 0.488 233 A N 2.053 124.861 122.820 -0.019 0.000 1.883 233 A HA -0.156 4.165 4.320 0.002 0.000 0.217 233 A C 2.230 179.858 177.584 0.073 0.000 1.186 233 A CA 1.740 53.782 52.037 0.009 0.000 0.624 233 A CB -1.035 17.938 19.000 -0.046 0.000 0.822 233 A HN 0.704 nan 8.150 nan 0.000 0.444 234 E N -0.312 119.908 120.200 0.034 0.000 2.058 234 E HA -0.211 4.140 4.350 0.002 0.000 0.194 234 E C 2.260 178.899 176.600 0.064 0.000 0.997 234 E CA 1.502 57.933 56.400 0.051 0.000 0.801 234 E CB -0.191 29.533 29.700 0.040 0.000 0.746 234 E HN 0.574 nan 8.360 nan 0.000 0.450 235 S N -0.464 115.271 115.700 0.058 0.000 2.368 235 S HA -0.180 4.291 4.470 0.002 0.000 0.225 235 S C 1.788 176.424 174.600 0.061 0.000 1.030 235 S CA 1.222 59.452 58.200 0.050 0.000 0.999 235 S CB -0.543 62.681 63.200 0.040 0.000 0.844 235 S HN 0.460 nan 8.310 nan 0.000 0.459 236 F N 1.748 121.680 119.950 -0.029 0.000 2.134 236 F HA 0.005 4.533 4.527 0.003 0.000 0.299 236 F C 1.835 177.621 175.800 -0.023 0.000 1.097 236 F CA 1.664 59.647 58.000 -0.029 0.000 1.264 236 F CB -0.306 38.672 39.000 -0.036 0.000 1.001 236 F HN 0.234 nan 8.300 nan 0.000 0.479 237 I N -0.618 120.028 120.570 0.128 0.000 2.252 237 I HA -0.282 3.889 4.170 0.002 0.000 0.245 237 I C 2.430 178.517 176.117 -0.049 0.000 1.102 237 I CA 1.290 62.619 61.300 0.049 0.000 1.385 237 I CB -0.716 37.343 38.000 0.098 0.000 1.064 237 I HN 0.037 nan 8.210 nan 0.000 0.414 238 S N 0.890 116.571 115.700 -0.032 0.000 2.402 238 S HA -0.151 4.320 4.470 0.002 0.000 0.233 238 S C 1.431 175.981 174.600 -0.083 0.000 1.030 238 S CA 1.281 59.455 58.200 -0.044 0.000 1.003 238 S CB -0.302 62.879 63.200 -0.033 0.000 0.813 238 S HN 0.449 nan 8.310 nan 0.000 0.477 239 N N 0.774 119.383 118.700 -0.152 0.000 2.276 239 N HA 0.269 5.010 4.740 0.002 0.000 0.212 239 N C -0.247 175.090 175.510 -0.289 0.000 1.127 239 N CA 0.021 52.955 53.050 -0.194 0.000 0.834 239 N CB 0.130 38.501 38.487 -0.193 0.000 1.014 239 N HN 0.403 nan 8.380 nan 0.000 0.491 240 I N 2.483 122.886 120.570 -0.279 0.000 2.668 240 I HA -0.116 4.055 4.170 0.002 0.000 0.285 240 I C 0.298 176.298 176.117 -0.194 0.000 1.168 240 I CA 0.464 61.595 61.300 -0.281 0.000 1.424 240 I CB 0.294 38.227 38.000 -0.112 0.000 1.377 240 I HN 0.144 nan 8.210 nan 0.000 0.560 241 D N 4.883 125.057 120.400 -0.376 0.000 2.837 241 D HA 0.438 5.079 4.640 0.002 0.000 0.294 241 D C 0.553 176.233 176.300 -1.033 0.000 1.158 241 D CA -0.430 53.140 54.000 -0.717 0.000 1.073 241 D CB 0.630 41.177 40.800 -0.422 0.000 1.419 241 D HN 0.313 nan 8.370 nan 0.000 0.584 242 A N -0.118 121.986 122.820 -1.194 0.000 1.883 242 A HA -0.211 4.110 4.320 0.002 0.000 0.217 242 A C 1.949 179.366 177.584 -0.279 0.000 1.186 242 A CA 2.523 54.136 52.037 -0.706 0.000 0.624 242 A CB -0.919 17.880 19.000 -0.335 0.000 0.822 242 A HN 0.619 nan 8.150 nan 0.000 0.444 243 K N 0.247 120.510 120.400 -0.228 0.000 2.057 243 K HA -0.142 4.179 4.320 0.002 0.000 0.206 243 K C 2.151 178.706 176.600 -0.075 0.000 1.050 243 K CA 1.854 58.073 56.287 -0.112 0.000 0.935 243 K CB -0.237 32.204 32.500 -0.099 0.000 0.715 243 K HN 0.579 nan 8.250 nan 0.000 0.439 244 S N 0.831 116.453 115.700 -0.131 0.000 2.481 244 S HA -0.088 4.383 4.470 0.002 0.000 0.231 244 S C 1.576 176.235 174.600 0.100 0.000 0.996 244 S CA 0.786 58.947 58.200 -0.066 0.000 0.942 244 S CB -0.585 62.435 63.200 -0.300 0.000 0.768 244 S HN 0.534 nan 8.310 nan 0.000 0.520 245 I N -2.810 117.793 120.570 0.055 0.000 3.762 245 I HA 0.482 4.653 4.170 0.002 0.000 0.333 245 I C -0.079 176.115 176.117 0.129 0.000 1.566 245 I CA -0.695 60.701 61.300 0.159 0.000 1.129 245 I CB -0.158 37.969 38.000 0.211 0.000 1.218 245 I HN -0.007 nan 8.210 nan 0.000 0.456 246 S N 1.663 117.410 115.700 0.077 0.000 3.550 246 S HA -0.124 4.347 4.470 0.002 0.000 0.372 246 S C -0.054 174.599 174.600 0.088 0.000 0.966 246 S CA 0.687 58.928 58.200 0.067 0.000 1.229 246 S CB -1.537 61.705 63.200 0.070 0.000 0.917 246 S HN 0.549 nan 8.310 nan 0.000 0.496 247 L N 0.567 121.845 121.223 0.092 0.000 2.341 247 L HA 0.531 4.872 4.340 0.002 0.000 0.267 247 L C 0.385 177.303 176.870 0.080 0.000 1.009 247 L CA -1.193 53.722 54.840 0.124 0.000 0.819 247 L CB 0.987 43.192 42.059 0.243 0.000 1.323 247 L HN 0.072 nan 8.230 nan 0.000 0.425 248 D N 0.848 121.294 120.400 0.077 0.000 2.382 248 D HA -0.006 4.635 4.640 0.002 0.000 0.240 248 D C 0.731 177.077 176.300 0.078 0.000 1.146 248 D CA 0.122 54.155 54.000 0.055 0.000 0.897 248 D CB 1.376 42.202 40.800 0.043 0.000 1.197 248 D HN 0.501 nan 8.370 nan 0.000 0.432 249 E N 1.150 121.381 120.200 0.052 0.000 2.058 249 E HA -0.185 4.166 4.350 0.002 0.000 0.194 249 E C 1.852 178.517 176.600 0.108 0.000 0.997 249 E CA 1.638 58.082 56.400 0.074 0.000 0.801 249 E CB -0.043 29.678 29.700 0.035 0.000 0.746 249 E HN 0.537 nan 8.360 nan 0.000 0.450 250 A N 0.441 123.297 122.820 0.060 0.000 1.930 250 A HA -0.220 4.101 4.320 0.002 0.000 0.217 250 A C 2.103 179.698 177.584 0.018 0.000 1.175 250 A CA 1.627 53.684 52.037 0.034 0.000 0.627 250 A CB -0.463 18.547 19.000 0.016 0.000 0.815 250 A HN 0.296 nan 8.150 nan 0.000 0.443 251 E N -1.235 118.984 120.200 0.032 0.000 2.077 251 E HA -0.206 4.145 4.350 0.002 0.000 0.193 251 E C 1.738 178.321 176.600 -0.029 0.000 0.989 251 E CA 1.396 57.797 56.400 0.002 0.000 0.800 251 E CB -0.254 29.469 29.700 0.038 0.000 0.746 251 E HN 0.613 nan 8.360 nan 0.000 0.452 252 F N 1.553 121.450 119.950 -0.089 0.000 2.113 252 F HA -0.135 4.393 4.527 0.001 0.000 0.297 252 F C 2.238 177.948 175.800 -0.150 0.000 1.103 252 F CA 1.794 59.732 58.000 -0.103 0.000 1.248 252 F CB -0.101 38.904 39.000 0.008 0.000 0.999 252 F HN 0.005 nan 8.300 nan 0.000 0.475 253 E N 0.976 121.155 120.200 -0.035 0.000 2.106 253 E HA -0.199 4.152 4.350 0.002 0.000 0.192 253 E C 2.206 178.684 176.600 -0.203 0.000 0.984 253 E CA 1.308 57.635 56.400 -0.123 0.000 0.806 253 E CB -0.420 29.290 29.700 0.016 0.000 0.750 253 E HN 0.375 nan 8.360 nan 0.000 0.458 254 K N 0.483 120.774 120.400 -0.181 0.000 2.057 254 K HA -0.158 4.163 4.320 0.002 0.000 0.206 254 K C 1.407 177.827 176.600 -0.299 0.000 1.050 254 K CA 1.451 57.626 56.287 -0.186 0.000 0.935 254 K CB -0.298 32.125 32.500 -0.128 0.000 0.715 254 K HN 0.090 nan 8.250 nan 0.000 0.439 255 N N 0.913 119.312 118.700 -0.502 0.000 2.120 255 N HA -0.124 4.617 4.740 0.002 0.000 0.188 255 N C 1.934 177.022 175.510 -0.702 0.000 1.024 255 N CA 1.367 53.921 53.050 -0.826 0.000 0.852 255 N CB -0.233 37.214 38.487 -1.735 0.000 1.003 255 N HN 0.256 nan 8.380 nan 0.000 0.424 256 M N 1.105 120.325 119.600 -0.635 0.000 2.067 256 M HA -0.070 4.411 4.480 0.002 0.000 0.260 256 M C 1.810 178.005 176.300 -0.175 0.000 1.069 256 M CA 1.224 56.331 55.300 -0.322 0.000 1.117 256 M CB -0.927 31.446 32.600 -0.379 0.000 1.334 256 M HN 0.105 nan 8.290 nan 0.000 0.407 257 E N 0.141 120.236 120.200 -0.175 0.000 2.118 257 E HA -0.114 4.237 4.350 0.002 0.000 0.195 257 E C 2.175 178.725 176.600 -0.084 0.000 0.992 257 E CA 1.204 57.542 56.400 -0.103 0.000 0.804 257 E CB -0.184 29.463 29.700 -0.089 0.000 0.741 257 E HN 0.407 nan 8.360 nan 0.000 0.458 258 S N 0.532 116.166 115.700 -0.110 0.000 2.383 258 S HA -0.095 4.376 4.470 0.002 0.000 0.227 258 S C 2.014 176.590 174.600 -0.040 0.000 1.026 258 S CA 0.900 59.054 58.200 -0.076 0.000 0.981 258 S CB -0.049 63.093 63.200 -0.096 0.000 0.818 258 S HN 0.386 nan 8.310 nan 0.000 0.472 259 A N 1.996 124.796 122.820 -0.033 0.000 1.898 259 A HA -0.092 4.229 4.320 0.002 0.000 0.216 259 A C 2.134 179.722 177.584 0.007 0.000 1.181 259 A CA 1.108 53.160 52.037 0.024 0.000 0.620 259 A CB -0.412 18.648 19.000 0.100 0.000 0.819 259 A HN 0.405 nan 8.150 nan 0.000 0.442 260 R N -0.475 120.020 120.500 -0.009 0.000 2.073 260 R HA -0.112 4.229 4.340 0.002 0.000 0.234 260 R C 2.482 178.782 176.300 -0.000 0.000 1.134 260 R CA 1.297 57.394 56.100 -0.003 0.000 0.952 260 R CB -0.561 29.733 30.300 -0.011 0.000 0.850 260 R HN 0.497 nan 8.270 nan 0.000 0.433 261 A N 1.421 124.236 122.820 -0.009 0.000 1.978 261 A HA -0.142 4.179 4.320 0.002 0.000 0.220 261 A C 1.365 178.950 177.584 0.001 0.000 1.170 261 A CA 0.864 52.897 52.037 -0.006 0.000 0.636 261 A CB -0.305 18.687 19.000 -0.013 0.000 0.810 261 A HN 0.177 nan 8.150 nan 0.000 0.448 262 R N 0.000 120.502 120.500 0.003 0.000 2.786 262 R HA 0.000 4.341 4.340 0.002 0.000 0.208 262 R CA 0.000 56.105 56.100 0.009 0.000 0.921 262 R CB 0.000 30.307 30.300 0.012 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535