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 2wy6_1_A DATA FIRST_RESID 1 DATA SEQUENCE WDGKIDGTGT HAMIVTQGVS ILENDLSKNE PESVRKNLEI LKENMHELQL DATA SEQUENCE GSTYPDYDKN AYDLYQDHFW DPDIXXXXXX DNSWYLAYSI PDTGESQIRK DATA SEQUENCE FSALARYEWQ RGNYKQATFY LGEAMHYFGD IDTPYHPANV TAVDSAGHVK DATA SEQUENCE FETFAEERKE QYKINTAGCK TNEAFYTDIL KNKDFNAWSK EYARGFAKTG DATA SEQUENCE KSIYYSHASM SHSWDDWDYA AKVTLANSQK GTAGYIYRFL HDVSEGNDPX DATA SEQUENCE XXKNVKELVA YISTSGEKDA GTDDYMYFGI KTKDGKTQEW EMDNPGNDFM DATA SEQUENCE TGSKDTYTFK LKDENLKIDD IQNMWIRKRK YTAFPDAYKP ENIKIIANGK DATA SEQUENCE VVVDKDINEW ISGNSTYNIK 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 1 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.477 176.519 -0.070 0.000 1.175 1 W CA 0.000 57.131 57.345 -0.356 0.000 1.226 1 W CB 0.000 28.988 29.460 -0.786 0.000 1.126 2 D N 0.532 121.080 120.400 0.246 0.000 2.372 2 D HA 0.527 5.194 4.640 0.045 0.000 0.243 2 D C 0.182 176.648 176.300 0.276 0.000 1.121 2 D CA 0.826 54.954 54.000 0.212 0.000 0.898 2 D CB 1.135 42.021 40.800 0.143 0.000 1.202 2 D HN 0.628 nan 8.370 nan 0.000 0.428 3 G N -0.650 108.307 108.800 0.262 0.000 2.753 3 G HA2 0.607 4.594 3.960 0.045 0.000 0.297 3 G HA3 0.607 4.594 3.960 0.045 0.000 0.297 3 G C -1.170 173.923 174.900 0.322 0.000 1.430 3 G CA -0.674 44.593 45.100 0.278 0.000 1.040 3 G HN 0.499 nan 8.290 nan 0.000 0.530 4 K N 1.841 122.393 120.400 0.253 0.000 2.159 4 K HA 0.648 4.995 4.320 0.045 0.000 0.266 4 K C 1.248 177.895 176.600 0.079 0.000 0.975 4 K CA -0.822 55.581 56.287 0.192 0.000 0.865 4 K CB 1.154 33.711 32.500 0.095 0.000 1.087 4 K HN 0.520 nan 8.250 nan 0.000 0.446 5 I N 1.218 121.624 120.570 -0.274 0.000 2.236 5 I HA -0.259 3.938 4.170 0.045 0.000 0.249 5 I C 1.556 177.646 176.117 -0.044 0.000 1.102 5 I CA 2.389 63.503 61.300 -0.311 0.000 1.365 5 I CB -0.007 37.655 38.000 -0.564 0.000 1.051 5 I HN 0.998 nan 8.210 nan 0.000 0.420 6 D N 0.807 121.193 120.400 -0.023 0.000 2.358 6 D HA -0.033 4.634 4.640 0.045 0.000 0.241 6 D C 1.186 177.542 176.300 0.092 0.000 1.094 6 D CA 0.877 54.906 54.000 0.048 0.000 0.907 6 D CB -0.688 40.138 40.800 0.043 0.000 0.893 6 D HN 0.411 nan 8.370 nan 0.000 0.528 7 G N 0.331 109.181 108.800 0.084 0.000 2.289 7 G HA2 -0.202 3.785 3.960 0.045 0.000 0.280 7 G HA3 -0.202 3.785 3.960 0.045 0.000 0.280 7 G C 0.196 175.151 174.900 0.091 0.000 1.089 7 G CA 0.494 45.648 45.100 0.090 0.000 0.939 7 G HN 0.842 nan 8.290 nan 0.000 0.499 8 T N -2.822 111.783 114.554 0.085 0.000 2.887 8 T HA 1.047 5.424 4.350 0.045 0.000 0.292 8 T C 0.746 175.492 174.700 0.075 0.000 1.087 8 T CA 0.340 62.481 62.100 0.068 0.000 1.009 8 T CB 2.494 71.394 68.868 0.052 0.000 1.203 8 T HN 2.390 nan 8.240 nan 0.000 0.518 9 G N 0.296 109.123 108.800 0.045 0.000 2.549 9 G HA2 -0.071 3.916 3.960 0.045 0.000 0.404 9 G HA3 -0.071 3.916 3.960 0.045 0.000 0.404 9 G C 0.569 175.469 174.900 0.001 0.000 1.292 9 G CA 0.174 45.296 45.100 0.037 0.000 0.935 9 G HN 1.107 nan 8.290 nan 0.000 0.512 10 T N 0.204 114.738 114.554 -0.033 0.000 2.635 10 T HA -0.190 4.187 4.350 0.045 0.000 0.267 10 T C 1.902 176.472 174.700 -0.218 0.000 1.040 10 T CA 2.210 64.200 62.100 -0.183 0.000 1.156 10 T CB -0.437 68.282 68.868 -0.248 0.000 0.863 10 T HN 0.559 nan 8.240 nan 0.000 0.430 11 H N 0.820 119.847 119.070 -0.071 0.000 2.352 11 H HA 0.017 4.600 4.556 0.046 0.000 0.299 11 H C 2.604 177.894 175.328 -0.062 0.000 1.097 11 H CA 1.625 57.633 56.048 -0.067 0.000 1.311 11 H CB -0.484 29.287 29.762 0.015 0.000 1.377 11 H HN 0.420 nan 8.280 nan 0.000 0.504 12 A N 0.998 123.872 122.820 0.090 0.000 1.930 12 A HA -0.119 4.228 4.320 0.045 0.000 0.217 12 A C 2.545 180.128 177.584 -0.001 0.000 1.175 12 A CA 1.160 53.224 52.037 0.045 0.000 0.627 12 A CB -0.546 18.487 19.000 0.054 0.000 0.815 12 A HN 0.313 nan 8.150 nan 0.000 0.443 13 M N -0.242 119.333 119.600 -0.042 0.000 2.159 13 M HA -0.120 4.387 4.480 0.045 0.000 0.263 13 M C 1.888 178.135 176.300 -0.089 0.000 1.063 13 M CA 1.688 56.945 55.300 -0.071 0.000 1.110 13 M CB -0.444 32.089 32.600 -0.110 0.000 1.374 13 M HN 0.469 nan 8.290 nan 0.000 0.411 14 I N 0.011 120.503 120.570 -0.130 0.000 2.202 14 I HA -0.254 3.942 4.170 0.045 0.000 0.242 14 I C 2.379 178.477 176.117 -0.031 0.000 1.091 14 I CA 1.417 62.640 61.300 -0.127 0.000 1.368 14 I CB -0.591 37.284 38.000 -0.208 0.000 1.058 14 I HN 0.253 nan 8.210 nan 0.000 0.410 15 V N -2.170 117.744 119.914 -0.000 0.000 2.358 15 V HA -0.194 3.953 4.120 0.045 0.000 0.246 15 V C 2.335 178.447 176.094 0.031 0.000 1.047 15 V CA 2.132 64.450 62.300 0.029 0.000 1.035 15 V CB -1.592 30.245 31.823 0.023 0.000 0.658 15 V HN 0.329 nan 8.190 nan 0.000 0.452 16 T N -0.039 114.526 114.554 0.018 0.000 2.720 16 T HA -0.187 4.190 4.350 0.045 0.000 0.268 16 T C 2.059 176.773 174.700 0.023 0.000 1.037 16 T CA 2.016 64.130 62.100 0.023 0.000 1.144 16 T CB -0.337 68.539 68.868 0.014 0.000 0.864 16 T HN 0.495 nan 8.240 nan 0.000 0.444 17 Q N 0.401 120.205 119.800 0.007 0.000 2.123 17 Q HA 0.068 4.435 4.340 0.045 0.000 0.199 17 Q C 2.777 178.801 176.000 0.039 0.000 0.966 17 Q CA 1.385 57.194 55.803 0.010 0.000 0.845 17 Q CB -1.052 27.676 28.738 -0.016 0.000 0.907 17 Q HN 0.603 nan 8.270 nan 0.000 0.439 18 G N 0.558 109.388 108.800 0.050 0.000 2.469 18 G HA2 -0.220 3.767 3.960 0.045 0.000 0.220 18 G HA3 -0.220 3.767 3.960 0.045 0.000 0.220 18 G C 1.602 176.572 174.900 0.117 0.000 1.136 18 G CA 1.218 46.374 45.100 0.093 0.000 0.759 18 G HN 0.269 nan 8.290 nan 0.000 0.562 19 V N 0.857 120.828 119.914 0.094 0.000 2.283 19 V HA -0.147 4.000 4.120 0.045 0.000 0.243 19 V C 3.057 179.204 176.094 0.088 0.000 1.039 19 V CA 2.174 64.534 62.300 0.101 0.000 1.016 19 V CB -0.471 31.403 31.823 0.085 0.000 0.650 19 V HN 0.553 nan 8.190 nan 0.000 0.449 20 S N 0.019 115.758 115.700 0.064 0.000 2.387 20 S HA -0.227 4.270 4.470 0.045 0.000 0.230 20 S C 1.960 176.594 174.600 0.056 0.000 1.035 20 S CA 1.983 60.212 58.200 0.050 0.000 1.014 20 S CB -0.550 62.669 63.200 0.032 0.000 0.836 20 S HN 0.510 nan 8.310 nan 0.000 0.466 21 I N 0.530 121.144 120.570 0.073 0.000 2.226 21 I HA -0.121 4.076 4.170 0.045 0.000 0.245 21 I C 2.399 178.586 176.117 0.116 0.000 1.100 21 I CA 0.987 62.342 61.300 0.092 0.000 1.374 21 I CB -0.344 37.725 38.000 0.114 0.000 1.057 21 I HN 0.332 nan 8.210 nan 0.000 0.413 22 L N 0.740 122.051 121.223 0.146 0.000 2.141 22 L HA -0.179 4.188 4.340 0.045 0.000 0.209 22 L C 2.337 179.246 176.870 0.066 0.000 1.094 22 L CA 1.787 56.719 54.840 0.153 0.000 0.763 22 L CB -0.553 41.636 42.059 0.216 0.000 0.908 22 L HN 0.204 nan 8.230 nan 0.000 0.437 23 E N -0.525 119.712 120.200 0.061 0.000 2.017 23 E HA -0.204 4.173 4.350 0.045 0.000 0.193 23 E C 1.694 178.299 176.600 0.009 0.000 0.997 23 E CA 1.332 57.751 56.400 0.033 0.000 0.804 23 E CB -0.240 29.481 29.700 0.035 0.000 0.757 23 E HN 0.515 nan 8.360 nan 0.000 0.448 24 N N 1.070 119.778 118.700 0.014 0.000 2.443 24 N HA -0.117 4.650 4.740 0.045 0.000 0.184 24 N C 0.670 176.168 175.510 -0.021 0.000 1.037 24 N CA 0.989 54.040 53.050 0.002 0.000 0.896 24 N CB -0.038 38.456 38.487 0.013 0.000 0.959 24 N HN 0.151 nan 8.380 nan 0.000 0.442 25 D N -0.493 119.877 120.400 -0.050 0.000 2.407 25 D HA 0.080 4.747 4.640 0.045 0.000 0.208 25 D C 0.010 176.170 176.300 -0.233 0.000 1.083 25 D CA -0.305 53.612 54.000 -0.139 0.000 0.844 25 D CB 0.194 40.886 40.800 -0.181 0.000 0.967 25 D HN 0.052 nan 8.370 nan 0.000 0.506 26 L N 1.516 122.652 121.223 -0.145 0.000 2.534 26 L HA 0.050 4.417 4.340 0.045 0.000 0.271 26 L C 0.689 177.508 176.870 -0.085 0.000 1.178 26 L CA 0.229 55.000 54.840 -0.114 0.000 0.907 26 L CB 0.387 42.429 42.059 -0.027 0.000 1.164 26 L HN -0.209 nan 8.230 nan 0.000 0.482 27 S N 3.604 119.250 115.700 -0.089 0.000 2.587 27 S HA 0.368 4.865 4.470 0.045 0.000 0.260 27 S C 1.350 175.940 174.600 -0.017 0.000 1.353 27 S CA 0.262 58.432 58.200 -0.050 0.000 0.995 27 S CB 0.961 64.139 63.200 -0.036 0.000 0.912 27 S HN 0.777 nan 8.310 nan 0.000 0.568 28 K N 0.849 121.242 120.400 -0.012 0.000 2.284 28 K HA 0.181 4.528 4.320 0.045 0.000 0.198 28 K C 1.589 178.190 176.600 0.002 0.000 1.048 28 K CA 1.216 57.500 56.287 -0.005 0.000 0.987 28 K CB -1.926 30.570 32.500 -0.006 0.000 0.800 28 K HN 0.956 nan 8.250 nan 0.000 0.486 29 N N 1.841 120.545 118.700 0.008 0.000 2.509 29 N HA 0.235 5.002 4.740 0.045 0.000 0.239 29 N C -0.076 175.452 175.510 0.030 0.000 1.215 29 N CA 0.247 53.306 53.050 0.015 0.000 0.882 29 N CB -0.145 38.352 38.487 0.016 0.000 1.189 29 N HN 0.611 nan 8.380 nan 0.000 0.490 30 E N 0.866 121.082 120.200 0.026 0.000 2.133 30 E HA 0.402 4.779 4.350 0.045 0.000 0.274 30 E C -2.450 174.147 176.600 -0.006 0.000 0.930 30 E CA -2.022 54.401 56.400 0.038 0.000 0.770 30 E CB 1.432 31.163 29.700 0.052 0.000 1.104 30 E HN 0.254 nan 8.360 nan 0.000 0.403 31 P HA -0.087 nan 4.420 nan 0.000 0.267 31 P C 0.179 177.436 177.300 -0.072 0.000 1.195 31 P CA 0.190 63.251 63.100 -0.065 0.000 0.773 31 P CB 0.741 32.368 31.700 -0.122 0.000 0.837 32 E N 1.722 121.887 120.200 -0.058 0.000 2.077 32 E HA -0.180 4.197 4.350 0.045 0.000 0.193 32 E C 1.725 178.287 176.600 -0.065 0.000 0.989 32 E CA 2.109 58.479 56.400 -0.049 0.000 0.800 32 E CB -0.612 29.066 29.700 -0.037 0.000 0.746 32 E HN 0.457 nan 8.360 nan 0.000 0.452 33 S N -0.456 115.194 115.700 -0.083 0.000 2.359 33 S HA -0.175 4.322 4.470 0.045 0.000 0.224 33 S C 2.199 176.724 174.600 -0.125 0.000 1.035 33 S CA 1.331 59.476 58.200 -0.092 0.000 1.018 33 S CB -0.918 62.221 63.200 -0.102 0.000 0.876 33 S HN 0.139 nan 8.310 nan 0.000 0.448 34 V N 2.202 121.997 119.914 -0.198 0.000 2.332 34 V HA -0.162 3.985 4.120 0.045 0.000 0.248 34 V C 2.967 178.987 176.094 -0.123 0.000 1.055 34 V CA 2.189 64.341 62.300 -0.246 0.000 1.038 34 V CB -0.768 30.811 31.823 -0.407 0.000 0.651 34 V HN 0.450 nan 8.190 nan 0.000 0.450 35 R N -0.043 120.408 120.500 -0.081 0.000 2.115 35 R HA -0.147 4.220 4.340 0.045 0.000 0.230 35 R C 2.524 178.809 176.300 -0.025 0.000 1.111 35 R CA 1.767 57.845 56.100 -0.036 0.000 0.976 35 R CB -0.267 30.017 30.300 -0.027 0.000 0.870 35 R HN 0.590 nan 8.270 nan 0.000 0.445 36 K N 0.751 121.130 120.400 -0.035 0.000 2.025 36 K HA -0.126 4.221 4.320 0.045 0.000 0.207 36 K C 1.596 178.192 176.600 -0.006 0.000 1.049 36 K CA 1.869 58.141 56.287 -0.025 0.000 0.933 36 K CB -1.133 31.346 32.500 -0.033 0.000 0.714 36 K HN 0.400 nan 8.250 nan 0.000 0.438 37 N N 0.330 119.035 118.700 0.007 0.000 2.166 37 N HA -0.095 4.672 4.740 0.045 0.000 0.186 37 N C 1.679 177.262 175.510 0.122 0.000 1.019 37 N CA 1.169 54.284 53.050 0.108 0.000 0.856 37 N CB -0.136 38.388 38.487 0.061 0.000 0.993 37 N HN 0.304 nan 8.380 nan 0.000 0.426 38 L N 1.261 122.510 121.223 0.044 0.000 2.191 38 L HA -0.087 4.280 4.340 0.045 0.000 0.212 38 L C 1.652 178.571 176.870 0.081 0.000 1.103 38 L CA 1.647 56.528 54.840 0.069 0.000 0.769 38 L CB -0.318 41.770 42.059 0.049 0.000 0.908 38 L HN 0.081 nan 8.230 nan 0.000 0.438 39 E N 0.107 120.339 120.200 0.053 0.000 2.046 39 E HA -0.141 4.236 4.350 0.045 0.000 0.190 39 E C 2.332 178.958 176.600 0.045 0.000 0.982 39 E CA 1.605 58.027 56.400 0.037 0.000 0.800 39 E CB -0.351 29.353 29.700 0.008 0.000 0.756 39 E HN 0.579 nan 8.360 nan 0.000 0.449 40 I N 0.875 121.467 120.570 0.036 0.000 2.118 40 I HA -0.308 3.889 4.170 0.045 0.000 0.241 40 I C 2.543 178.739 176.117 0.133 0.000 1.070 40 I CA 0.967 62.265 61.300 -0.004 0.000 1.327 40 I CB -0.476 37.433 38.000 -0.151 0.000 1.034 40 I HN 0.101 nan 8.210 nan 0.000 0.405 41 L N 1.664 123.062 121.223 0.291 0.000 2.013 41 L HA -0.261 4.106 4.340 0.045 0.000 0.212 41 L C 2.860 179.836 176.870 0.178 0.000 1.073 41 L CA 2.841 57.867 54.840 0.310 0.000 0.753 41 L CB -1.035 41.193 42.059 0.282 0.000 0.890 41 L HN 0.229 nan 8.230 nan 0.000 0.432 42 K N -0.741 119.735 120.400 0.126 0.000 2.148 42 K HA -0.167 4.180 4.320 0.045 0.000 0.204 42 K C 2.016 178.663 176.600 0.079 0.000 1.050 42 K CA 1.652 57.993 56.287 0.090 0.000 0.942 42 K CB -0.959 31.582 32.500 0.068 0.000 0.724 42 K HN 0.625 nan 8.250 nan 0.000 0.446 43 E N 0.349 120.591 120.200 0.071 0.000 2.333 43 E HA -0.070 4.307 4.350 0.045 0.000 0.198 43 E C 0.342 176.988 176.600 0.076 0.000 1.007 43 E CA 0.746 57.178 56.400 0.054 0.000 0.845 43 E CB 0.132 29.847 29.700 0.026 0.000 0.766 43 E HN 0.530 nan 8.360 nan 0.000 0.507 44 N N 0.072 118.836 118.700 0.105 0.000 2.480 44 N HA 0.042 4.809 4.740 0.045 0.000 0.281 44 N C 0.600 176.190 175.510 0.132 0.000 1.381 44 N CA -0.031 53.093 53.050 0.123 0.000 0.903 44 N CB 0.723 39.294 38.487 0.141 0.000 1.274 44 N HN 0.095 nan 8.380 nan 0.000 0.505 45 M N 0.408 120.083 119.600 0.124 0.000 2.159 45 M HA -0.120 4.387 4.480 0.045 0.000 0.263 45 M C 1.978 178.365 176.300 0.145 0.000 1.063 45 M CA 1.773 57.142 55.300 0.116 0.000 1.110 45 M CB -0.600 32.057 32.600 0.094 0.000 1.374 45 M HN 0.344 nan 8.290 nan 0.000 0.411 46 H N -0.960 118.140 119.070 0.049 0.000 2.352 46 H HA -0.162 4.421 4.556 0.045 0.000 0.299 46 H C 1.358 176.728 175.328 0.070 0.000 1.097 46 H CA 1.778 57.855 56.048 0.048 0.000 1.311 46 H CB 0.320 30.107 29.762 0.040 0.000 1.377 46 H HN 0.373 nan 8.280 nan 0.000 0.504 47 E N 0.514 120.727 120.200 0.022 0.000 2.158 47 E HA -0.078 4.299 4.350 0.045 0.000 0.191 47 E C 2.151 178.756 176.600 0.008 0.000 0.982 47 E CA 0.361 56.777 56.400 0.027 0.000 0.823 47 E CB -0.131 29.628 29.700 0.098 0.000 0.766 47 E HN 0.357 nan 8.360 nan 0.000 0.468 48 L N 0.562 121.794 121.223 0.016 0.000 2.083 48 L HA -0.197 4.170 4.340 0.045 0.000 0.209 48 L C 1.911 178.734 176.870 -0.080 0.000 1.083 48 L CA 1.760 56.578 54.840 -0.036 0.000 0.752 48 L CB -0.111 41.962 42.059 0.023 0.000 0.899 48 L HN 0.075 nan 8.230 nan 0.000 0.433 49 Q N -0.967 118.821 119.800 -0.020 0.000 2.172 49 Q HA -0.099 4.268 4.340 0.045 0.000 0.200 49 Q C 2.243 178.220 176.000 -0.039 0.000 0.964 49 Q CA 1.474 57.277 55.803 -0.001 0.000 0.855 49 Q CB -0.094 28.687 28.738 0.071 0.000 0.918 49 Q HN 0.528 nan 8.270 nan 0.000 0.444 50 L N -0.814 120.364 121.223 -0.076 0.000 2.109 50 L HA -0.052 4.315 4.340 0.045 0.000 0.207 50 L C 2.245 178.954 176.870 -0.268 0.000 1.086 50 L CA 1.001 55.811 54.840 -0.049 0.000 0.760 50 L CB -0.457 41.630 42.059 0.046 0.000 0.910 50 L HN 0.322 nan 8.230 nan 0.000 0.437 51 G N -0.733 107.626 108.800 -0.736 0.000 2.448 51 G HA2 -0.235 3.752 3.960 0.045 0.000 0.218 51 G HA3 -0.235 3.752 3.960 0.045 0.000 0.218 51 G C 1.796 176.351 174.900 -0.575 0.000 1.135 51 G CA 0.841 45.171 45.100 -1.283 0.000 0.784 51 G HN 0.466 nan 8.290 nan 0.000 0.543 52 S N 0.802 116.313 115.700 -0.315 0.000 2.423 52 S HA -0.120 4.377 4.470 0.045 0.000 0.231 52 S C 2.250 176.791 174.600 -0.098 0.000 1.014 52 S CA 2.092 60.206 58.200 -0.144 0.000 0.965 52 S CB -0.523 62.660 63.200 -0.028 0.000 0.785 52 S HN 0.443 nan 8.310 nan 0.000 0.495 53 T N -2.794 111.717 114.554 -0.072 0.000 3.023 53 T HA 0.167 4.543 4.350 0.045 0.000 0.249 53 T C 1.553 176.214 174.700 -0.064 0.000 1.050 53 T CA 0.335 62.438 62.100 0.005 0.000 1.088 53 T CB -0.834 68.120 68.868 0.144 0.000 0.946 53 T HN 0.382 nan 8.240 nan 0.000 0.480 54 Y N 3.743 123.938 120.300 -0.174 0.000 2.165 54 Y HA 0.014 4.591 4.550 0.045 0.000 0.286 54 Y C -1.081 174.700 175.900 -0.198 0.000 1.155 54 Y CA 1.071 59.141 58.100 -0.050 0.000 1.164 54 Y CB -1.183 37.297 38.460 0.032 0.000 0.978 54 Y HN 0.205 nan 8.280 nan 0.000 0.513 55 P HA -0.138 nan 4.420 nan 0.000 0.220 55 P C 0.867 177.785 177.300 -0.638 0.000 1.144 55 P CA 2.003 64.717 63.100 -0.644 0.000 0.800 55 P CB -0.033 30.994 31.700 -1.122 0.000 0.772 56 D N -2.625 117.273 120.400 -0.837 0.000 2.348 56 D HA -0.063 4.604 4.640 0.045 0.000 0.216 56 D C 0.627 176.298 176.300 -1.049 0.000 0.970 56 D CA 0.970 54.363 54.000 -1.011 0.000 0.889 56 D CB -0.168 40.031 40.800 -1.000 0.000 0.912 56 D HN 0.360 nan 8.370 nan 0.000 0.524 57 Y N -0.659 119.360 120.300 -0.469 0.000 2.675 57 Y HA 0.174 4.750 4.550 0.044 0.000 0.248 57 Y C 0.308 175.925 175.900 -0.472 0.000 1.161 57 Y CA -0.846 57.029 58.100 -0.374 0.000 1.203 57 Y CB 0.839 39.101 38.460 -0.330 0.000 1.262 57 Y HN -0.273 nan 8.280 nan 0.000 0.544 58 D N 2.547 122.702 120.400 -0.409 0.000 2.295 58 D HA 0.217 4.884 4.640 0.045 0.000 0.248 58 D C 0.044 176.374 176.300 0.051 0.000 1.154 58 D CA 0.063 53.964 54.000 -0.165 0.000 0.857 58 D CB 0.844 41.648 40.800 0.006 0.000 1.117 58 D HN 0.226 nan 8.370 nan 0.000 0.468 59 K N 3.367 123.829 120.400 0.102 0.000 2.363 59 K HA 0.197 4.544 4.320 0.045 0.000 0.289 59 K C -0.054 176.621 176.600 0.124 0.000 1.063 59 K CA -0.399 55.957 56.287 0.115 0.000 0.967 59 K CB -0.108 32.455 32.500 0.105 0.000 0.987 59 K HN 0.486 nan 8.250 nan 0.000 0.473 60 N N 0.147 118.926 118.700 0.132 0.000 2.906 60 N HA 0.626 5.393 4.740 0.045 0.000 0.327 60 N C 0.816 176.346 175.510 0.034 0.000 1.344 60 N CA -0.098 53.027 53.050 0.125 0.000 0.823 60 N CB 1.747 40.393 38.487 0.264 0.000 1.351 60 N HN 0.496 nan 8.380 nan 0.000 0.604 61 A N -0.444 122.327 122.820 -0.080 0.000 2.251 61 A HA 0.108 4.455 4.320 0.045 0.000 0.209 61 A C -0.372 177.025 177.584 -0.311 0.000 1.187 61 A CA 0.452 52.360 52.037 -0.215 0.000 0.823 61 A CB -0.613 18.181 19.000 -0.343 0.000 0.846 61 A HN 0.530 nan 8.150 nan 0.000 0.486 62 Y N 0.288 120.599 120.300 0.018 0.000 2.751 62 Y HA 0.336 4.913 4.550 0.045 0.000 0.333 62 Y C 1.632 177.563 175.900 0.051 0.000 1.122 62 Y CA 0.091 58.224 58.100 0.054 0.000 1.367 62 Y CB -0.156 38.372 38.460 0.113 0.000 1.242 62 Y HN 0.441 nan 8.280 nan 0.000 0.505 63 D N 2.446 122.893 120.400 0.079 0.000 2.311 63 D HA -0.077 4.590 4.640 0.045 0.000 0.212 63 D C 1.024 177.294 176.300 -0.049 0.000 0.972 63 D CA 1.151 55.160 54.000 0.014 0.000 0.887 63 D CB 0.034 40.825 40.800 -0.017 0.000 0.915 63 D HN 0.583 nan 8.370 nan 0.000 0.497 64 L N -1.197 120.024 121.223 -0.004 0.000 3.393 64 L HA 0.199 4.566 4.340 0.045 0.000 0.319 64 L C -0.381 176.469 176.870 -0.033 0.000 1.309 64 L CA -0.612 54.142 54.840 -0.144 0.000 0.962 64 L CB 0.662 42.664 42.059 -0.095 0.000 1.391 64 L HN 0.214 nan 8.230 nan 0.000 0.607 65 Y N -1.088 119.212 120.300 0.001 0.000 3.978 65 Y HA -0.354 4.222 4.550 0.044 0.000 0.219 65 Y C 1.735 177.739 175.900 0.174 0.000 1.153 65 Y CA 0.579 58.607 58.100 -0.121 0.000 1.718 65 Y CB -2.506 35.759 38.460 -0.325 0.000 1.541 65 Y HN 0.378 nan 8.280 nan 0.000 0.640 66 Q N 0.763 120.771 119.800 0.347 0.000 2.096 66 Q HA -0.173 4.194 4.340 0.045 0.000 0.204 66 Q C 1.938 178.117 176.000 0.300 0.000 0.982 66 Q CA 1.979 57.970 55.803 0.313 0.000 0.850 66 Q CB -0.245 28.686 28.738 0.321 0.000 0.901 66 Q HN 0.704 nan 8.270 nan 0.000 0.422 67 D N -0.715 119.701 120.400 0.026 0.000 2.384 67 D HA -0.191 4.476 4.640 0.045 0.000 0.222 67 D C 0.663 177.167 176.300 0.341 0.000 0.976 67 D CA 0.965 54.931 54.000 -0.057 0.000 0.915 67 D CB -0.497 39.995 40.800 -0.514 0.000 0.896 67 D HN 0.534 nan 8.370 nan 0.000 0.523 68 H N -1.272 117.966 119.070 0.279 0.000 2.543 68 H HA 0.161 4.744 4.556 0.044 0.000 0.269 68 H C -0.100 175.247 175.328 0.032 0.000 1.005 68 H CA -0.146 56.008 56.048 0.177 0.000 1.146 68 H CB 0.119 29.893 29.762 0.020 0.000 1.353 68 H HN 0.093 nan 8.280 nan 0.000 0.595 69 F N -0.268 119.885 119.950 0.339 0.000 2.594 69 F HA 0.362 4.916 4.527 0.044 0.000 0.335 69 F C -0.768 175.232 175.800 0.333 0.000 1.058 69 F CA -1.020 57.142 58.000 0.270 0.000 0.981 69 F CB 1.684 40.755 39.000 0.118 0.000 1.289 69 F HN -0.023 nan 8.300 nan 0.000 0.490 70 W N 1.960 123.393 121.300 0.222 0.000 4.316 70 W HA 0.210 4.898 4.660 0.046 0.000 0.283 70 W C -1.947 174.614 176.519 0.071 0.000 1.252 70 W CA -1.175 56.235 57.345 0.109 0.000 1.358 70 W CB 0.682 30.182 29.460 0.067 0.000 1.144 70 W HN 0.362 nan 8.180 nan 0.000 0.466 71 D N 7.874 128.094 120.400 -0.301 0.000 2.393 71 D HA 0.300 4.967 4.640 0.045 0.000 0.232 71 D C -0.898 174.876 176.300 -0.877 0.000 1.192 71 D CA -1.881 51.859 54.000 -0.434 0.000 0.882 71 D CB 1.657 42.328 40.800 -0.216 0.000 1.038 71 D HN 0.140 nan 8.370 nan 0.000 0.499 72 P HA -0.097 nan 4.420 nan 0.000 0.228 72 P C 0.279 177.247 177.300 -0.552 0.000 1.151 72 P CA 0.672 63.064 63.100 -1.179 0.000 0.770 72 P CB 0.701 31.945 31.700 -0.759 0.000 0.786 73 D N -0.019 120.156 120.400 -0.375 0.000 2.214 73 D HA -0.003 4.664 4.640 0.045 0.000 0.217 73 D C 1.476 177.683 176.300 -0.155 0.000 0.973 73 D CA -0.053 53.821 54.000 -0.209 0.000 0.880 73 D CB -0.947 39.756 40.800 -0.161 0.000 1.031 73 D HN 0.080 nan 8.370 nan 0.000 0.468 82 N N -2.857 116.009 118.700 0.278 0.000 3.020 82 N HA 0.440 5.207 4.740 0.045 0.000 0.248 82 N C 0.974 176.636 175.510 0.253 0.000 1.480 82 N CA 0.470 53.656 53.050 0.227 0.000 0.874 82 N CB 1.319 39.916 38.487 0.184 0.000 1.433 82 N HN 0.794 nan 8.380 nan 0.000 0.530 83 S N -1.201 114.615 115.700 0.194 0.000 2.402 83 S HA -0.233 4.264 4.470 0.045 0.000 0.233 83 S C 1.243 175.968 174.600 0.208 0.000 1.030 83 S CA 0.988 59.294 58.200 0.177 0.000 1.003 83 S CB -0.900 62.382 63.200 0.137 0.000 0.813 83 S HN 0.659 nan 8.310 nan 0.000 0.477 84 W N 1.601 122.896 121.300 -0.008 0.000 2.325 84 W HA -0.191 4.496 4.660 0.045 0.000 0.299 84 W C 1.051 177.566 176.519 -0.007 0.000 1.215 84 W CA 1.194 58.476 57.345 -0.104 0.000 1.244 84 W CB -0.421 28.820 29.460 -0.365 0.000 1.140 84 W HN 0.440 nan 8.180 nan 0.000 0.523 85 Y N 0.308 120.811 120.300 0.338 0.000 2.490 85 Y HA 0.035 4.611 4.550 0.044 0.000 0.281 85 Y C 2.220 178.342 175.900 0.370 0.000 1.174 85 Y CA 0.178 58.477 58.100 0.333 0.000 1.295 85 Y CB -0.287 38.383 38.460 0.350 0.000 1.062 85 Y HN -0.199 nan 8.280 nan 0.000 0.522 86 L N -1.126 120.311 121.223 0.357 0.000 2.492 86 L HA 0.031 4.398 4.340 0.045 0.000 0.223 86 L C 2.007 178.861 176.870 -0.026 0.000 1.132 86 L CA 0.713 55.711 54.840 0.264 0.000 0.850 86 L CB -0.053 42.080 42.059 0.123 0.000 0.966 86 L HN 0.198 nan 8.230 nan 0.000 0.454 87 A N -2.060 120.765 122.820 0.008 0.000 2.358 87 A HA 0.267 4.614 4.320 0.045 0.000 0.223 87 A C -0.012 177.468 177.584 -0.173 0.000 1.218 87 A CA 0.032 51.950 52.037 -0.199 0.000 0.942 87 A CB 0.353 19.215 19.000 -0.230 0.000 1.005 87 A HN 0.196 nan 8.150 nan 0.000 0.514 88 Y N -0.138 120.231 120.300 0.115 0.000 2.545 88 Y HA 0.467 5.044 4.550 0.045 0.000 0.348 88 Y C 0.673 176.882 175.900 0.516 0.000 1.002 88 Y CA -0.742 57.471 58.100 0.189 0.000 1.039 88 Y CB 1.759 40.102 38.460 -0.195 0.000 1.271 88 Y HN 0.101 nan 8.280 nan 0.000 0.467 89 S N 3.007 119.055 115.700 0.580 0.000 2.533 89 S HA 0.368 4.865 4.470 0.045 0.000 0.282 89 S C -0.308 174.499 174.600 0.346 0.000 1.304 89 S CA -0.587 57.839 58.200 0.376 0.000 1.063 89 S CB -0.270 63.116 63.200 0.310 0.000 0.881 89 S HN 0.501 nan 8.310 nan 0.000 0.493 90 I N 5.228 125.847 120.570 0.081 0.000 2.575 90 I HA 0.278 4.475 4.170 0.045 0.000 0.285 90 I C -1.700 174.394 176.117 -0.037 0.000 1.085 90 I CA -2.282 58.949 61.300 -0.115 0.000 1.403 90 I CB 0.678 38.485 38.000 -0.322 0.000 1.409 90 I HN 0.549 nan 8.210 nan 0.000 0.557 91 P HA 0.186 nan 4.420 nan 0.000 0.275 91 P C -1.271 176.041 177.300 0.019 0.000 1.228 91 P CA -0.305 62.872 63.100 0.129 0.000 0.786 91 P CB 0.841 32.655 31.700 0.190 0.000 0.927 92 D N 0.175 120.578 120.400 0.005 0.000 2.348 92 D HA 0.495 5.162 4.640 0.045 0.000 0.249 92 D C 0.467 176.663 176.300 -0.172 0.000 1.110 92 D CA 0.250 54.145 54.000 -0.175 0.000 0.967 92 D CB 0.725 41.347 40.800 -0.296 0.000 1.139 92 D HN 0.391 nan 8.370 nan 0.000 0.466 93 T N -3.367 111.063 114.554 -0.206 0.000 2.864 93 T HA 0.533 4.910 4.350 0.045 0.000 0.289 93 T C 1.297 175.867 174.700 -0.216 0.000 1.082 93 T CA -0.705 61.325 62.100 -0.116 0.000 1.009 93 T CB 1.272 70.082 68.868 -0.097 0.000 1.234 93 T HN 0.256 nan 8.240 nan 0.000 0.526 94 G N -0.255 108.514 108.800 -0.051 0.000 2.442 94 G HA2 -0.192 3.795 3.960 0.045 0.000 0.219 94 G HA3 -0.192 3.795 3.960 0.045 0.000 0.219 94 G C 1.220 175.944 174.900 -0.292 0.000 1.141 94 G CA 0.839 45.928 45.100 -0.018 0.000 0.763 94 G HN 0.796 nan 8.290 nan 0.000 0.554 95 E N 1.114 120.894 120.200 -0.700 0.000 2.015 95 E HA -0.162 4.215 4.350 0.045 0.000 0.191 95 E C 2.831 179.096 176.600 -0.560 0.000 0.991 95 E CA 1.399 57.258 56.400 -0.902 0.000 0.802 95 E CB -0.623 27.927 29.700 -1.916 0.000 0.759 95 E HN 0.352 nan 8.360 nan 0.000 0.447 96 S N 0.377 115.758 115.700 -0.531 0.000 2.380 96 S HA -0.240 4.257 4.470 0.045 0.000 0.229 96 S C 1.915 176.266 174.600 -0.414 0.000 1.043 96 S CA 1.735 59.698 58.200 -0.395 0.000 1.038 96 S CB -0.229 62.763 63.200 -0.347 0.000 0.872 96 S HN 0.248 nan 8.310 nan 0.000 0.456 97 Q N 0.712 120.196 119.800 -0.527 0.000 2.079 97 Q HA 0.045 4.412 4.340 0.045 0.000 0.200 97 Q C 2.411 178.161 176.000 -0.416 0.000 0.974 97 Q CA 1.388 56.784 55.803 -0.679 0.000 0.840 97 Q CB -0.579 27.321 28.738 -1.398 0.000 0.898 97 Q HN 0.684 nan 8.270 nan 0.000 0.430 98 I N 0.585 120.978 120.570 -0.295 0.000 2.113 98 I HA -0.352 3.845 4.170 0.045 0.000 0.242 98 I C 2.582 178.652 176.117 -0.078 0.000 1.064 98 I CA 1.470 62.678 61.300 -0.153 0.000 1.320 98 I CB -0.371 37.514 38.000 -0.192 0.000 1.028 98 I HN 0.192 nan 8.210 nan 0.000 0.406 99 R N 0.493 120.936 120.500 -0.095 0.000 2.105 99 R HA -0.199 4.168 4.340 0.045 0.000 0.239 99 R C 2.400 178.632 176.300 -0.113 0.000 1.135 99 R CA 1.385 57.493 56.100 0.012 0.000 0.967 99 R CB -0.222 30.049 30.300 -0.048 0.000 0.861 99 R HN 0.359 nan 8.270 nan 0.000 0.442 100 K N -0.150 120.074 120.400 -0.293 0.000 2.044 100 K HA -0.092 4.255 4.320 0.045 0.000 0.204 100 K C 1.714 177.993 176.600 -0.535 0.000 1.049 100 K CA 1.141 57.146 56.287 -0.470 0.000 0.945 100 K CB 0.010 32.102 32.500 -0.680 0.000 0.724 100 K HN 0.004 nan 8.250 nan 0.000 0.440 101 F N 1.300 121.046 119.950 -0.340 0.000 2.325 101 F HA -0.032 4.521 4.527 0.044 0.000 0.299 101 F C 2.514 178.163 175.800 -0.252 0.000 1.090 101 F CA 0.759 58.568 58.000 -0.318 0.000 1.392 101 F CB -0.202 38.678 39.000 -0.200 0.000 1.053 101 F HN 0.016 nan 8.300 nan 0.000 0.521 102 S N -0.276 115.396 115.700 -0.046 0.000 2.387 102 S HA -0.095 4.402 4.470 0.045 0.000 0.226 102 S C 2.398 176.905 174.600 -0.155 0.000 1.026 102 S CA 0.883 59.015 58.200 -0.113 0.000 0.972 102 S CB -0.520 62.631 63.200 -0.082 0.000 0.814 102 S HN 0.339 nan 8.310 nan 0.000 0.477 103 A N 1.563 124.275 122.820 -0.180 0.000 1.902 103 A HA -0.035 4.312 4.320 0.045 0.000 0.217 103 A C 2.078 179.586 177.584 -0.126 0.000 1.181 103 A CA 1.197 53.137 52.037 -0.161 0.000 0.623 103 A CB -0.714 18.172 19.000 -0.190 0.000 0.818 103 A HN 0.459 nan 8.150 nan 0.000 0.443 104 L N -0.955 120.109 121.223 -0.264 0.000 2.056 104 L HA -0.153 4.214 4.340 0.045 0.000 0.207 104 L C 3.128 179.995 176.870 -0.005 0.000 1.078 104 L CA 0.949 55.571 54.840 -0.364 0.000 0.749 104 L CB -0.667 40.728 42.059 -1.107 0.000 0.901 104 L HN 0.437 nan 8.230 nan 0.000 0.433 105 A N 0.311 123.187 122.820 0.093 0.000 1.883 105 A HA -0.241 4.106 4.320 0.045 0.000 0.217 105 A C 2.412 180.294 177.584 0.497 0.000 1.186 105 A CA 1.751 53.975 52.037 0.313 0.000 0.624 105 A CB -0.533 18.454 19.000 -0.020 0.000 0.822 105 A HN 0.317 nan 8.150 nan 0.000 0.444 106 R N -2.398 118.342 120.500 0.401 0.000 2.075 106 R HA -0.133 4.234 4.340 0.045 0.000 0.232 106 R C 2.196 178.665 176.300 0.282 0.000 1.126 106 R CA 1.633 57.931 56.100 0.331 0.000 0.963 106 R CB -0.523 29.841 30.300 0.108 0.000 0.858 106 R HN 0.727 nan 8.270 nan 0.000 0.435 107 Y N 2.156 122.529 120.300 0.122 0.000 2.097 107 Y HA -0.234 4.341 4.550 0.043 0.000 0.282 107 Y C 2.160 178.146 175.900 0.143 0.000 1.152 107 Y CA 1.607 59.762 58.100 0.091 0.000 1.136 107 Y CB -0.011 38.465 38.460 0.026 0.000 0.975 107 Y HN -0.051 nan 8.280 nan 0.000 0.498 108 E N -0.305 120.050 120.200 0.259 0.000 2.110 108 E HA -0.266 4.111 4.350 0.045 0.000 0.193 108 E C 2.059 178.681 176.600 0.036 0.000 0.988 108 E CA 1.179 57.661 56.400 0.137 0.000 0.804 108 E CB -0.902 29.005 29.700 0.345 0.000 0.745 108 E HN 0.700 nan 8.360 nan 0.000 0.458 109 W N 2.129 123.457 121.300 0.047 0.000 2.378 109 W HA -0.151 4.537 4.660 0.045 0.000 0.313 109 W C 2.021 178.506 176.519 -0.056 0.000 1.197 109 W CA 1.440 58.824 57.345 0.065 0.000 1.304 109 W CB -0.266 29.331 29.460 0.228 0.000 1.148 109 W HN 0.129 nan 8.180 nan 0.000 0.494 110 Q N 1.369 121.293 119.800 0.207 0.000 2.248 110 Q HA -0.241 4.126 4.340 0.045 0.000 0.208 110 Q C 1.653 177.602 176.000 -0.086 0.000 0.984 110 Q CA 2.132 57.976 55.803 0.068 0.000 0.875 110 Q CB -0.208 28.534 28.738 0.005 0.000 0.910 110 Q HN 0.528 nan 8.270 nan 0.000 0.433 111 R N -2.513 117.858 120.500 -0.215 0.000 2.543 111 R HA 0.351 4.718 4.340 0.045 0.000 0.323 111 R C 1.064 177.165 176.300 -0.331 0.000 1.002 111 R CA 0.527 56.470 56.100 -0.261 0.000 1.106 111 R CB 0.626 30.732 30.300 -0.324 0.000 1.280 111 R HN 0.179 nan 8.270 nan 0.000 0.549 112 G N 1.278 109.755 108.800 -0.538 0.000 2.424 112 G HA2 -0.307 3.679 3.960 0.045 0.000 0.207 112 G HA3 -0.307 3.679 3.960 0.045 0.000 0.207 112 G C -0.252 174.028 174.900 -1.033 0.000 1.061 112 G CA -0.150 44.466 45.100 -0.807 0.000 0.657 112 G HN 0.328 nan 8.290 nan 0.000 0.508 113 N N 1.489 119.843 118.700 -0.578 0.000 2.454 113 N HA 0.291 5.058 4.740 0.045 0.000 0.285 113 N C 1.035 176.300 175.510 -0.409 0.000 1.233 113 N CA -0.065 52.746 53.050 -0.399 0.000 1.036 113 N CB -0.271 38.112 38.487 -0.173 0.000 1.423 113 N HN 0.431 nan 8.380 nan 0.000 0.495 114 Y N 1.848 121.976 120.300 -0.288 0.000 2.314 114 Y HA -0.038 4.540 4.550 0.047 0.000 0.293 114 Y C 2.194 178.025 175.900 -0.115 0.000 1.129 114 Y CA 0.761 58.611 58.100 -0.417 0.000 1.201 114 Y CB -0.138 37.919 38.460 -0.671 0.000 0.999 114 Y HN 0.385 nan 8.280 nan 0.000 0.541 115 K N 0.623 121.045 120.400 0.036 0.000 2.002 115 K HA -0.253 4.094 4.320 0.045 0.000 0.209 115 K C 2.285 178.911 176.600 0.043 0.000 1.048 115 K CA 1.851 58.164 56.287 0.044 0.000 0.930 115 K CB -0.197 32.299 32.500 -0.008 0.000 0.714 115 K HN 0.326 nan 8.250 nan 0.000 0.438 116 Q N -0.613 119.172 119.800 -0.024 0.000 2.172 116 Q HA -0.058 4.309 4.340 0.045 0.000 0.200 116 Q C 1.849 177.876 176.000 0.044 0.000 0.964 116 Q CA 1.106 56.855 55.803 -0.089 0.000 0.855 116 Q CB -0.125 28.495 28.738 -0.196 0.000 0.918 116 Q HN 0.422 nan 8.270 nan 0.000 0.444 117 A N 0.166 123.112 122.820 0.209 0.000 1.892 117 A HA -0.225 4.122 4.320 0.045 0.000 0.218 117 A C 2.223 180.056 177.584 0.414 0.000 1.188 117 A CA 2.138 54.447 52.037 0.454 0.000 0.631 117 A CB -1.169 18.213 19.000 0.638 0.000 0.822 117 A HN 0.487 nan 8.150 nan 0.000 0.447 118 T N -1.049 113.734 114.554 0.381 0.000 2.788 118 T HA -0.118 4.259 4.350 0.045 0.000 0.268 118 T C 1.586 176.357 174.700 0.118 0.000 1.044 118 T CA 1.445 63.710 62.100 0.275 0.000 1.139 118 T CB -0.397 68.644 68.868 0.288 0.000 0.867 118 T HN 0.453 nan 8.240 nan 0.000 0.454 119 F N 0.923 120.846 119.950 -0.045 0.000 2.069 119 F HA -0.179 4.376 4.527 0.048 0.000 0.298 119 F C 2.089 177.805 175.800 -0.139 0.000 1.113 119 F CA 1.291 59.200 58.000 -0.153 0.000 1.214 119 F CB -0.426 38.409 39.000 -0.274 0.000 0.978 119 F HN 0.080 nan 8.300 nan 0.000 0.474 120 Y N 0.043 120.415 120.300 0.119 0.000 2.114 120 Y HA -0.265 4.311 4.550 0.043 0.000 0.282 120 Y C 2.315 178.098 175.900 -0.194 0.000 1.165 120 Y CA 1.663 59.760 58.100 -0.006 0.000 1.148 120 Y CB -1.373 37.194 38.460 0.178 0.000 0.972 120 Y HN 0.201 nan 8.280 nan 0.000 0.504 121 L N 0.021 121.233 121.223 -0.019 0.000 2.012 121 L HA -0.094 4.273 4.340 0.045 0.000 0.210 121 L C 2.465 179.199 176.870 -0.228 0.000 1.073 121 L CA 2.300 56.996 54.840 -0.241 0.000 0.748 121 L CB -1.266 40.494 42.059 -0.498 0.000 0.891 121 L HN 0.200 nan 8.230 nan 0.000 0.431 122 G N -1.240 107.421 108.800 -0.232 0.000 2.469 122 G HA2 -0.268 3.719 3.960 0.045 0.000 0.220 122 G HA3 -0.268 3.719 3.960 0.045 0.000 0.220 122 G C 1.457 176.166 174.900 -0.319 0.000 1.136 122 G CA 0.901 45.847 45.100 -0.256 0.000 0.759 122 G HN 0.559 nan 8.290 nan 0.000 0.562 123 E N 0.453 120.365 120.200 -0.480 0.000 2.047 123 E HA -0.040 4.336 4.350 0.045 0.000 0.191 123 E C 3.020 179.436 176.600 -0.307 0.000 0.987 123 E CA 0.682 56.723 56.400 -0.599 0.000 0.799 123 E CB -0.212 28.782 29.700 -1.176 0.000 0.752 123 E HN 0.394 nan 8.360 nan 0.000 0.449 124 A N 1.523 124.227 122.820 -0.193 0.000 1.892 124 A HA -0.217 4.130 4.320 0.045 0.000 0.218 124 A C 2.123 179.711 177.584 0.007 0.000 1.188 124 A CA 1.563 53.617 52.037 0.027 0.000 0.631 124 A CB -0.385 18.592 19.000 -0.038 0.000 0.822 124 A HN 0.145 nan 8.150 nan 0.000 0.447 125 M N -1.224 118.339 119.600 -0.062 0.000 2.374 125 M HA -0.077 4.430 4.480 0.045 0.000 0.264 125 M C 1.786 178.127 176.300 0.068 0.000 1.067 125 M CA 1.632 56.937 55.300 0.009 0.000 1.103 125 M CB -1.620 30.980 32.600 0.001 0.000 1.402 125 M HN 0.780 nan 8.290 nan 0.000 0.444 126 H N -0.128 118.861 119.070 -0.135 0.000 2.293 126 H HA -0.192 4.391 4.556 0.046 0.000 0.300 126 H C 1.714 176.871 175.328 -0.284 0.000 1.082 126 H CA 2.324 58.172 56.048 -0.333 0.000 1.308 126 H CB -0.192 29.146 29.762 -0.707 0.000 1.375 126 H HN 0.281 nan 8.280 nan 0.000 0.495 127 Y N -0.852 119.393 120.300 -0.091 0.000 2.128 127 Y HA -0.243 4.334 4.550 0.044 0.000 0.284 127 Y C 2.507 178.332 175.900 -0.125 0.000 1.154 127 Y CA 1.549 59.557 58.100 -0.153 0.000 1.149 127 Y CB -0.795 37.589 38.460 -0.126 0.000 0.976 127 Y HN 0.304 nan 8.280 nan 0.000 0.505 128 F N 0.568 120.500 119.950 -0.031 0.000 2.095 128 F HA -0.126 4.427 4.527 0.044 0.000 0.298 128 F C 2.392 178.177 175.800 -0.026 0.000 1.104 128 F CA 1.639 59.611 58.000 -0.046 0.000 1.232 128 F CB -0.950 37.992 39.000 -0.096 0.000 0.987 128 F HN 0.003 nan 8.300 nan 0.000 0.475 129 G N -0.124 108.591 108.800 -0.142 0.000 2.503 129 G HA2 -0.339 3.648 3.960 0.045 0.000 0.221 129 G HA3 -0.339 3.648 3.960 0.045 0.000 0.221 129 G C 1.363 176.106 174.900 -0.261 0.000 1.131 129 G CA 1.306 46.327 45.100 -0.132 0.000 0.756 129 G HN 0.382 nan 8.290 nan 0.000 0.572 130 D N 0.408 120.568 120.400 -0.400 0.000 2.149 130 D HA -0.080 4.587 4.640 0.045 0.000 0.201 130 D C 2.605 178.577 176.300 -0.546 0.000 0.972 130 D CA 0.861 54.438 54.000 -0.705 0.000 0.835 130 D CB -0.244 40.130 40.800 -0.710 0.000 0.966 130 D HN 0.593 nan 8.370 nan 0.000 0.476 131 I N -2.355 118.029 120.570 -0.310 0.000 3.444 131 I HA 0.028 4.225 4.170 0.045 0.000 0.287 131 I C 1.119 177.109 176.117 -0.211 0.000 1.302 131 I CA 0.945 62.176 61.300 -0.114 0.000 1.368 131 I CB 0.097 38.194 38.000 0.163 0.000 1.048 131 I HN -0.284 nan 8.210 nan 0.000 0.487 132 D N 2.061 122.219 120.400 -0.403 0.000 2.349 132 D HA 0.040 4.707 4.640 0.045 0.000 0.214 132 D C 0.908 177.093 176.300 -0.192 0.000 1.063 132 D CA 0.414 54.238 54.000 -0.294 0.000 0.847 132 D CB 0.401 40.929 40.800 -0.453 0.000 0.933 132 D HN 0.475 nan 8.370 nan 0.000 0.513 133 T N -1.842 112.410 114.554 -0.503 0.000 2.813 133 T HA 0.205 4.582 4.350 0.045 0.000 0.297 133 T C -1.832 172.634 174.700 -0.389 0.000 1.036 133 T CA -1.156 60.475 62.100 -0.782 0.000 1.044 133 T CB 1.740 69.887 68.868 -1.201 0.000 0.993 133 T HN -0.239 nan 8.240 nan 0.000 0.535 134 P HA 0.071 nan 4.420 nan 0.000 0.218 134 P C 0.800 177.902 177.300 -0.330 0.000 1.152 134 P CA 0.819 63.725 63.100 -0.323 0.000 0.826 134 P CB -0.094 31.302 31.700 -0.508 0.000 0.790 135 Y N -1.677 118.390 120.300 -0.389 0.000 2.420 135 Y HA -0.050 4.527 4.550 0.045 0.000 0.292 135 Y C 2.627 178.408 175.900 -0.198 0.000 1.119 135 Y CA 1.077 58.955 58.100 -0.370 0.000 1.229 135 Y CB -0.995 37.134 38.460 -0.552 0.000 1.026 135 Y HN 0.181 nan 8.280 nan 0.000 0.554 136 H N -0.910 118.041 119.070 -0.199 0.000 2.363 136 H HA -0.023 4.560 4.556 0.045 0.000 0.301 136 H C -0.785 174.551 175.328 0.015 0.000 1.074 136 H CA 1.123 57.094 56.048 -0.128 0.000 1.354 136 H CB -1.116 28.364 29.762 -0.470 0.000 1.397 136 H HN 0.274 nan 8.280 nan 0.000 0.516 137 P HA -0.013 nan 4.420 nan 0.000 0.222 137 P C 1.139 178.377 177.300 -0.103 0.000 1.153 137 P CA 1.153 64.234 63.100 -0.031 0.000 0.798 137 P CB 0.056 31.710 31.700 -0.076 0.000 0.796 138 A N -0.826 121.878 122.820 -0.194 0.000 2.238 138 A HA 0.049 4.396 4.320 0.045 0.000 0.208 138 A C 0.819 178.249 177.584 -0.257 0.000 1.177 138 A CA 0.434 52.281 52.037 -0.316 0.000 0.804 138 A CB -1.310 17.219 19.000 -0.786 0.000 0.823 138 A HN 0.089 nan 8.150 nan 0.000 0.482 139 N N -1.553 117.094 118.700 -0.088 0.000 2.754 139 N HA -0.134 4.633 4.740 0.045 0.000 0.248 139 N C -0.773 174.651 175.510 -0.143 0.000 1.093 139 N CA 0.938 53.974 53.050 -0.024 0.000 0.699 139 N CB -1.651 36.799 38.487 -0.062 0.000 1.016 139 N HN 0.176 nan 8.380 nan 0.000 0.552 140 V N 1.245 121.083 119.914 -0.125 0.000 2.304 140 V HA 0.339 4.486 4.120 0.045 0.000 0.269 140 V C 1.166 177.377 176.094 0.195 0.000 1.036 140 V CA -0.131 62.123 62.300 -0.078 0.000 0.840 140 V CB 0.839 32.504 31.823 -0.263 0.000 1.036 140 V HN 0.395 nan 8.190 nan 0.000 0.466 141 T N 2.154 116.698 114.554 -0.016 0.000 2.816 141 T HA 0.494 4.871 4.350 0.045 0.000 0.282 141 T C 1.470 176.176 174.700 0.010 0.000 0.993 141 T CA 0.080 62.138 62.100 -0.070 0.000 0.994 141 T CB 1.580 70.239 68.868 -0.348 0.000 1.025 141 T HN 0.630 nan 8.240 nan 0.000 0.529 142 A N 0.490 123.183 122.820 -0.212 0.000 2.070 142 A HA 0.073 4.420 4.320 0.045 0.000 0.220 142 A C 2.213 179.765 177.584 -0.053 0.000 1.159 142 A CA 1.302 53.239 52.037 -0.166 0.000 0.656 142 A CB -1.092 17.743 19.000 -0.275 0.000 0.800 142 A HN 0.697 nan 8.150 nan 0.000 0.453 143 V N 0.099 119.968 119.914 -0.074 0.000 2.273 143 V HA -0.186 3.961 4.120 0.045 0.000 0.242 143 V C 2.143 178.234 176.094 -0.006 0.000 1.035 143 V CA 1.928 64.201 62.300 -0.044 0.000 1.013 143 V CB -0.813 30.966 31.823 -0.073 0.000 0.652 143 V HN 0.448 nan 8.190 nan 0.000 0.452 144 D N 0.158 120.546 120.400 -0.020 0.000 2.218 144 D HA -0.124 4.543 4.640 0.045 0.000 0.194 144 D C 1.078 177.426 176.300 0.079 0.000 1.007 144 D CA 1.914 55.920 54.000 0.010 0.000 0.879 144 D CB 0.022 40.807 40.800 -0.025 0.000 0.918 144 D HN 0.462 nan 8.370 nan 0.000 0.449 145 S N -3.026 112.754 115.700 0.132 0.000 2.543 145 S HA 0.528 5.025 4.470 0.045 0.000 0.274 145 S C -0.219 174.507 174.600 0.210 0.000 1.149 145 S CA -0.056 58.267 58.200 0.205 0.000 0.866 145 S CB 1.592 64.986 63.200 0.323 0.000 1.111 145 S HN -0.031 nan 8.310 nan 0.000 0.457 146 A N 2.353 125.298 122.820 0.209 0.000 2.238 146 A HA 0.354 4.701 4.320 0.045 0.000 0.208 146 A C 1.760 179.492 177.584 0.246 0.000 1.177 146 A CA 1.158 53.309 52.037 0.191 0.000 0.804 146 A CB -0.878 18.226 19.000 0.173 0.000 0.823 146 A HN 1.154 nan 8.150 nan 0.000 0.482 147 G N -1.327 107.669 108.800 0.326 0.000 2.464 147 G HA2 -0.134 3.853 3.960 0.045 0.000 0.217 147 G HA3 -0.134 3.853 3.960 0.045 0.000 0.217 147 G C 1.269 176.035 174.900 -0.223 0.000 1.138 147 G CA 0.975 46.293 45.100 0.364 0.000 0.793 147 G HN 0.759 nan 8.290 nan 0.000 0.539 148 H N 0.234 118.960 119.070 -0.573 0.000 2.265 148 H HA -0.171 4.412 4.556 0.045 0.000 0.293 148 H C 2.569 177.627 175.328 -0.450 0.000 1.089 148 H CA 2.280 57.745 56.048 -0.973 0.000 1.244 148 H CB 0.107 29.689 29.762 -0.301 0.000 1.355 148 H HN 0.145 nan 8.280 nan 0.000 0.485 149 V N 0.205 120.174 119.914 0.092 0.000 2.379 149 V HA -0.144 4.003 4.120 0.045 0.000 0.245 149 V C 2.777 178.943 176.094 0.121 0.000 1.044 149 V CA 2.260 64.630 62.300 0.117 0.000 1.036 149 V CB -1.171 30.705 31.823 0.089 0.000 0.664 149 V HN 0.668 nan 8.190 nan 0.000 0.453 150 K N 0.049 120.555 120.400 0.177 0.000 2.147 150 K HA -0.160 4.187 4.320 0.045 0.000 0.205 150 K C 1.961 178.749 176.600 0.313 0.000 1.049 150 K CA 1.815 58.290 56.287 0.314 0.000 0.936 150 K CB -0.898 31.886 32.500 0.473 0.000 0.722 150 K HN 0.520 nan 8.250 nan 0.000 0.446 151 F N 1.523 121.365 119.950 -0.179 0.000 2.094 151 F HA 0.019 4.573 4.527 0.045 0.000 0.291 151 F C 2.285 178.001 175.800 -0.141 0.000 1.109 151 F CA 1.702 59.359 58.000 -0.572 0.000 1.221 151 F CB 0.038 38.323 39.000 -1.192 0.000 1.014 151 F HN 0.342 nan 8.300 nan 0.000 0.473 152 E N -0.511 119.617 120.200 -0.120 0.000 2.233 152 E HA -0.229 4.148 4.350 0.045 0.000 0.199 152 E C 1.961 178.563 176.600 0.003 0.000 1.004 152 E CA 1.813 58.186 56.400 -0.046 0.000 0.819 152 E CB -0.233 29.489 29.700 0.037 0.000 0.738 152 E HN 0.446 nan 8.360 nan 0.000 0.478 153 T N 0.175 114.753 114.554 0.041 0.000 2.939 153 T HA -0.062 4.315 4.350 0.045 0.000 0.254 153 T C 1.404 176.156 174.700 0.087 0.000 1.041 153 T CA 0.507 62.657 62.100 0.083 0.000 1.142 153 T CB -0.290 68.657 68.868 0.132 0.000 0.874 153 T HN 0.242 nan 8.240 nan 0.000 0.452 154 F N 2.700 122.629 119.950 -0.035 0.000 2.091 154 F HA -0.161 4.392 4.527 0.045 0.000 0.299 154 F C 2.346 178.084 175.800 -0.104 0.000 1.103 154 F CA 1.498 59.490 58.000 -0.013 0.000 1.228 154 F CB -0.434 38.597 39.000 0.052 0.000 0.984 154 F HN 0.140 nan 8.300 nan 0.000 0.477 155 A N -0.435 122.308 122.820 -0.129 0.000 2.014 155 A HA -0.136 4.211 4.320 0.045 0.000 0.218 155 A C 1.989 179.482 177.584 -0.152 0.000 1.163 155 A CA 1.496 53.401 52.037 -0.220 0.000 0.652 155 A CB -0.820 18.015 19.000 -0.277 0.000 0.808 155 A HN 0.548 nan 8.150 nan 0.000 0.449 156 E N 1.074 121.221 120.200 -0.090 0.000 2.031 156 E HA -0.190 4.187 4.350 0.045 0.000 0.193 156 E C 1.662 178.212 176.600 -0.083 0.000 0.994 156 E CA 1.873 58.238 56.400 -0.058 0.000 0.800 156 E CB -0.399 29.303 29.700 0.003 0.000 0.752 156 E HN 0.709 nan 8.360 nan 0.000 0.447 157 E N -0.397 119.745 120.200 -0.097 0.000 2.472 157 E HA -0.071 4.306 4.350 0.045 0.000 0.200 157 E C 1.493 177.996 176.600 -0.162 0.000 1.046 157 E CA 0.461 56.798 56.400 -0.105 0.000 0.871 157 E CB 0.039 29.689 29.700 -0.083 0.000 0.806 157 E HN 0.151 nan 8.360 nan 0.000 0.533 158 R N 0.291 120.669 120.500 -0.203 0.000 2.509 158 R HA 0.075 4.441 4.340 0.045 0.000 0.297 158 R C 1.660 177.850 176.300 -0.183 0.000 0.951 158 R CA 0.001 55.955 56.100 -0.245 0.000 1.103 158 R CB 0.358 30.471 30.300 -0.312 0.000 1.283 158 R HN 0.064 nan 8.270 nan 0.000 0.534 159 K N 1.131 121.473 120.400 -0.098 0.000 2.107 159 K HA -0.206 4.141 4.320 0.045 0.000 0.211 159 K C 1.071 177.610 176.600 -0.102 0.000 1.049 159 K CA 1.598 57.844 56.287 -0.069 0.000 0.927 159 K CB -0.090 32.331 32.500 -0.132 0.000 0.714 159 K HN 0.038 nan 8.250 nan 0.000 0.452 160 E N 1.728 121.841 120.200 -0.144 0.000 2.058 160 E HA -0.236 4.141 4.350 0.045 0.000 0.194 160 E C 2.101 178.586 176.600 -0.191 0.000 0.997 160 E CA 1.897 58.212 56.400 -0.142 0.000 0.801 160 E CB -0.346 29.278 29.700 -0.126 0.000 0.746 160 E HN 0.790 nan 8.360 nan 0.000 0.450 161 Q N -0.373 119.229 119.800 -0.330 0.000 2.515 161 Q HA -0.068 4.299 4.340 0.045 0.000 0.214 161 Q C 0.316 176.010 176.000 -0.509 0.000 0.971 161 Q CA 0.685 56.235 55.803 -0.421 0.000 0.952 161 Q CB -0.161 28.280 28.738 -0.495 0.000 0.999 161 Q HN 0.320 nan 8.270 nan 0.000 0.524 162 Y N 0.617 120.848 120.300 -0.115 0.000 2.612 162 Y HA 0.359 4.936 4.550 0.045 0.000 0.250 162 Y C 0.025 175.851 175.900 -0.124 0.000 1.175 162 Y CA -0.903 57.125 58.100 -0.121 0.000 1.205 162 Y CB 0.568 38.931 38.460 -0.162 0.000 1.201 162 Y HN -0.066 nan 8.280 nan 0.000 0.532 163 K N 2.137 122.529 120.400 -0.012 0.000 2.319 163 K HA 0.412 4.759 4.320 0.045 0.000 0.265 163 K C -0.132 176.458 176.600 -0.018 0.000 1.000 163 K CA -0.154 56.115 56.287 -0.031 0.000 0.943 163 K CB 0.990 33.462 32.500 -0.046 0.000 0.950 163 K HN 0.295 nan 8.250 nan 0.000 0.485 164 I N -1.027 119.532 120.570 -0.019 0.000 2.686 164 I HA 0.288 4.485 4.170 0.045 0.000 0.295 164 I C -0.244 175.871 176.117 -0.004 0.000 1.114 164 I CA -0.894 60.399 61.300 -0.011 0.000 1.038 164 I CB 2.115 40.107 38.000 -0.014 0.000 1.238 164 I HN 0.314 nan 8.210 nan 0.000 0.420 165 N N 1.918 120.618 118.700 0.001 0.000 2.415 165 N HA 0.075 4.842 4.740 0.045 0.000 0.176 165 N C 0.251 175.774 175.510 0.022 0.000 1.042 165 N CA 0.746 53.801 53.050 0.009 0.000 0.902 165 N CB 0.487 38.977 38.487 0.005 0.000 0.986 165 N HN 0.802 nan 8.380 nan 0.000 0.447 166 T N -1.943 112.622 114.554 0.019 0.000 2.900 166 T HA 0.606 4.983 4.350 0.045 0.000 0.303 166 T C 0.240 174.949 174.700 0.016 0.000 1.142 166 T CA -0.459 61.662 62.100 0.035 0.000 1.007 166 T CB 1.495 70.379 68.868 0.027 0.000 1.156 166 T HN -0.047 nan 8.240 nan 0.000 0.490 167 A N 1.348 124.194 122.820 0.045 0.000 2.066 167 A HA 0.463 4.810 4.320 0.045 0.000 0.218 167 A C 1.810 179.322 177.584 -0.120 0.000 1.157 167 A CA 1.640 53.612 52.037 -0.108 0.000 0.670 167 A CB -1.034 17.856 19.000 -0.182 0.000 0.804 167 A HN 2.015 nan 8.150 nan 0.000 0.453 168 G N -2.633 106.163 108.800 -0.007 0.000 2.307 168 G HA2 -0.243 3.744 3.960 0.045 0.000 0.210 168 G HA3 -0.243 3.744 3.960 0.045 0.000 0.210 168 G C 0.443 175.368 174.900 0.042 0.000 1.005 168 G CA 0.082 45.179 45.100 -0.005 0.000 0.634 168 G HN 0.673 nan 8.290 nan 0.000 0.496 169 C N 0.874 120.240 119.300 0.111 0.000 2.576 169 C HA 0.919 5.406 4.460 0.045 0.000 0.394 169 C C 0.556 175.627 174.990 0.136 0.000 1.876 169 C CA -0.625 58.491 59.018 0.164 0.000 1.858 169 C CB 1.537 29.445 27.740 0.280 0.000 1.943 169 C HN 0.460 nan 8.230 nan 0.000 0.479 170 K N -0.105 120.339 120.400 0.072 0.000 2.395 170 K HA 0.356 4.703 4.320 0.045 0.000 0.245 170 K C 0.716 177.184 176.600 -0.219 0.000 1.017 170 K CA -0.342 55.886 56.287 -0.099 0.000 0.852 170 K CB 1.165 33.629 32.500 -0.061 0.000 1.311 170 K HN 0.582 nan 8.250 nan 0.000 0.452 171 T N 1.035 115.341 114.554 -0.413 0.000 2.929 171 T HA -0.138 4.239 4.350 0.045 0.000 0.271 171 T C 1.304 175.920 174.700 -0.140 0.000 1.085 171 T CA 1.892 63.712 62.100 -0.467 0.000 1.125 171 T CB -0.208 68.462 68.868 -0.331 0.000 0.874 171 T HN 0.579 nan 8.240 nan 0.000 0.494 172 N N 1.077 119.737 118.700 -0.067 0.000 2.416 172 N HA 0.003 4.770 4.740 0.045 0.000 0.177 172 N C 0.798 176.321 175.510 0.023 0.000 1.036 172 N CA 0.317 53.362 53.050 -0.007 0.000 0.901 172 N CB -0.114 38.370 38.487 -0.004 0.000 0.976 172 N HN 0.436 nan 8.380 nan 0.000 0.444 173 E N -0.037 120.190 120.200 0.045 0.000 3.196 173 E HA 0.313 4.690 4.350 0.045 0.000 0.268 173 E C 1.115 177.787 176.600 0.121 0.000 1.430 173 E CA -0.001 56.449 56.400 0.084 0.000 1.176 173 E CB 0.254 30.011 29.700 0.096 0.000 1.228 173 E HN 0.209 nan 8.360 nan 0.000 0.730 174 A N 0.645 123.543 122.820 0.130 0.000 1.832 174 A HA -0.196 4.151 4.320 0.045 0.000 0.214 174 A C 1.970 179.637 177.584 0.139 0.000 1.200 174 A CA 1.520 53.625 52.037 0.114 0.000 0.610 174 A CB -0.901 18.160 19.000 0.101 0.000 0.842 174 A HN 0.674 nan 8.150 nan 0.000 0.444 175 F N -0.451 119.519 119.950 0.035 0.000 2.111 175 F HA -0.287 4.267 4.527 0.045 0.000 0.300 175 F C 1.971 177.731 175.800 -0.067 0.000 1.088 175 F CA 2.131 60.114 58.000 -0.029 0.000 1.243 175 F CB -0.432 38.504 39.000 -0.107 0.000 0.996 175 F HN 0.322 nan 8.300 nan 0.000 0.483 176 Y N -0.212 120.035 120.300 -0.089 0.000 2.544 176 Y HA -0.012 4.564 4.550 0.045 0.000 0.286 176 Y C 2.377 178.126 175.900 -0.251 0.000 1.141 176 Y CA 1.099 58.994 58.100 -0.340 0.000 1.299 176 Y CB -0.447 37.740 38.460 -0.455 0.000 1.030 176 Y HN 0.166 nan 8.280 nan 0.000 0.543 177 T N -4.360 110.187 114.554 -0.011 0.000 3.037 177 T HA -0.017 4.359 4.350 0.045 0.000 0.252 177 T C 1.274 175.928 174.700 -0.078 0.000 1.073 177 T CA 0.489 62.576 62.100 -0.022 0.000 1.091 177 T CB 0.008 68.877 68.868 0.002 0.000 0.935 177 T HN 0.136 nan 8.240 nan 0.000 0.488 178 D N 1.683 122.030 120.400 -0.088 0.000 2.144 178 D HA 0.069 4.736 4.640 0.045 0.000 0.200 178 D C 2.013 178.206 176.300 -0.179 0.000 0.978 178 D CA 0.698 54.650 54.000 -0.080 0.000 0.833 178 D CB -0.085 40.703 40.800 -0.020 0.000 0.961 178 D HN 0.386 nan 8.370 nan 0.000 0.470 179 I N 0.814 121.220 120.570 -0.273 0.000 2.264 179 I HA -0.246 3.951 4.170 0.045 0.000 0.248 179 I C 2.247 177.877 176.117 -0.811 0.000 1.111 179 I CA 0.901 61.827 61.300 -0.623 0.000 1.382 179 I CB -0.032 37.683 38.000 -0.475 0.000 1.060 179 I HN -0.021 nan 8.210 nan 0.000 0.418 180 L N 0.188 121.151 121.223 -0.433 0.000 2.477 180 L HA -0.051 4.316 4.340 0.045 0.000 0.220 180 L C 3.003 179.696 176.870 -0.295 0.000 1.106 180 L CA 0.508 55.105 54.840 -0.405 0.000 0.851 180 L CB -0.728 41.117 42.059 -0.356 0.000 0.994 180 L HN 0.148 nan 8.230 nan 0.000 0.462 181 K N 0.222 120.485 120.400 -0.227 0.000 2.044 181 K HA -0.186 4.161 4.320 0.045 0.000 0.210 181 K C 1.169 177.699 176.600 -0.116 0.000 1.049 181 K CA 1.626 57.834 56.287 -0.132 0.000 0.927 181 K CB -0.843 31.610 32.500 -0.079 0.000 0.713 181 K HN 0.247 nan 8.250 nan 0.000 0.443 182 N N 0.566 119.182 118.700 -0.141 0.000 2.422 182 N HA 0.109 4.876 4.740 0.045 0.000 0.264 182 N C 0.297 175.762 175.510 -0.074 0.000 1.063 182 N CA 0.037 53.048 53.050 -0.065 0.000 0.959 182 N CB 1.431 39.932 38.487 0.023 0.000 1.087 182 N HN 0.358 nan 8.380 nan 0.000 0.483 183 K N 1.058 121.440 120.400 -0.030 0.000 2.288 183 K HA -0.073 4.274 4.320 0.045 0.000 0.201 183 K C -0.282 176.339 176.600 0.035 0.000 1.048 183 K CA 0.570 56.848 56.287 -0.015 0.000 0.956 183 K CB 0.202 32.697 32.500 -0.008 0.000 0.746 183 K HN 0.496 nan 8.250 nan 0.000 0.461 184 D N 0.017 120.453 120.400 0.061 0.000 2.365 184 D HA -0.017 4.650 4.640 0.045 0.000 0.237 184 D C 0.504 176.912 176.300 0.180 0.000 1.190 184 D CA -0.240 53.826 54.000 0.110 0.000 0.867 184 D CB 0.350 41.202 40.800 0.086 0.000 1.050 184 D HN -0.055 nan 8.370 nan 0.000 0.491 185 F N 4.468 124.474 119.950 0.093 0.000 2.051 185 F HA -0.235 4.319 4.527 0.046 0.000 0.296 185 F C 1.698 177.639 175.800 0.236 0.000 1.122 185 F CA 1.394 59.509 58.000 0.192 0.000 1.201 185 F CB -0.021 39.066 39.000 0.144 0.000 0.978 185 F HN 0.336 nan 8.300 nan 0.000 0.472 186 N N 0.836 119.702 118.700 0.276 0.000 2.137 186 N HA -0.204 4.563 4.740 0.045 0.000 0.190 186 N C 1.886 177.395 175.510 -0.002 0.000 1.017 186 N CA 1.487 54.606 53.050 0.116 0.000 0.859 186 N CB -0.874 37.685 38.487 0.120 0.000 1.002 186 N HN 0.474 nan 8.380 nan 0.000 0.428 187 A N -0.003 122.844 122.820 0.045 0.000 1.855 187 A HA -0.136 4.211 4.320 0.045 0.000 0.215 187 A C 2.206 179.801 177.584 0.020 0.000 1.191 187 A CA 1.377 53.436 52.037 0.036 0.000 0.613 187 A CB -1.208 17.831 19.000 0.064 0.000 0.829 187 A HN 0.541 nan 8.150 nan 0.000 0.442 188 W N 0.898 122.104 121.300 -0.156 0.000 2.355 188 W HA -0.171 4.516 4.660 0.044 0.000 0.309 188 W C 2.564 178.947 176.519 -0.227 0.000 1.206 188 W CA 2.085 59.312 57.345 -0.196 0.000 1.284 188 W CB -0.579 28.716 29.460 -0.274 0.000 1.145 188 W HN 0.272 nan 8.180 nan 0.000 0.502 189 S N 0.811 116.098 115.700 -0.690 0.000 2.359 189 S HA -0.261 4.236 4.470 0.045 0.000 0.224 189 S C 2.318 176.641 174.600 -0.462 0.000 1.035 189 S CA 3.125 60.750 58.200 -0.958 0.000 1.018 189 S CB -0.900 61.885 63.200 -0.691 0.000 0.876 189 S HN 0.373 nan 8.310 nan 0.000 0.448 190 K N 1.208 121.448 120.400 -0.267 0.000 2.032 190 K HA -0.104 4.243 4.320 0.045 0.000 0.209 190 K C 1.958 178.546 176.600 -0.020 0.000 1.048 190 K CA 1.904 58.115 56.287 -0.126 0.000 0.927 190 K CB -1.122 31.346 32.500 -0.055 0.000 0.712 190 K HN 0.622 nan 8.250 nan 0.000 0.441 191 E N -1.114 119.032 120.200 -0.089 0.000 2.051 191 E HA -0.055 4.322 4.350 0.045 0.000 0.189 191 E C 1.974 178.531 176.600 -0.072 0.000 0.979 191 E CA 0.942 57.321 56.400 -0.034 0.000 0.803 191 E CB -0.675 29.006 29.700 -0.031 0.000 0.761 191 E HN 0.663 nan 8.360 nan 0.000 0.451 192 Y N 2.095 122.135 120.300 -0.434 0.000 2.040 192 Y HA -0.348 4.229 4.550 0.045 0.000 0.275 192 Y C 2.389 178.258 175.900 -0.051 0.000 1.171 192 Y CA 2.479 60.304 58.100 -0.458 0.000 1.123 192 Y CB -0.559 37.149 38.460 -1.255 0.000 0.963 192 Y HN 0.042 nan 8.280 nan 0.000 0.493 193 A N 0.328 123.244 122.820 0.160 0.000 1.940 193 A HA -0.249 4.098 4.320 0.045 0.000 0.219 193 A C 2.348 180.218 177.584 0.477 0.000 1.176 193 A CA 1.912 54.220 52.037 0.451 0.000 0.631 193 A CB -0.926 18.279 19.000 0.341 0.000 0.814 193 A HN 0.624 nan 8.150 nan 0.000 0.446 194 R N -0.419 120.312 120.500 0.384 0.000 2.096 194 R HA -0.095 4.272 4.340 0.045 0.000 0.235 194 R C 2.161 178.524 176.300 0.105 0.000 1.127 194 R CA 1.694 57.996 56.100 0.337 0.000 0.968 194 R CB -0.729 29.713 30.300 0.237 0.000 0.861 194 R HN 0.416 nan 8.270 nan 0.000 0.440 195 G N 0.050 108.849 108.800 -0.002 0.000 2.421 195 G HA2 -0.236 3.751 3.960 0.045 0.000 0.216 195 G HA3 -0.236 3.751 3.960 0.045 0.000 0.216 195 G C 1.085 175.891 174.900 -0.157 0.000 1.171 195 G CA 0.587 45.587 45.100 -0.166 0.000 0.775 195 G HN 0.290 nan 8.290 nan 0.000 0.543 196 F N 1.695 121.640 119.950 -0.008 0.000 2.186 196 F HA 0.115 4.669 4.527 0.045 0.000 0.299 196 F C 3.005 178.803 175.800 -0.004 0.000 1.090 196 F CA 0.928 58.940 58.000 0.020 0.000 1.307 196 F CB -0.316 38.782 39.000 0.164 0.000 1.019 196 F HN 0.240 nan 8.300 nan 0.000 0.489 197 A N -0.465 122.497 122.820 0.236 0.000 1.929 197 A HA -0.164 4.183 4.320 0.045 0.000 0.216 197 A C 2.192 179.772 177.584 -0.007 0.000 1.176 197 A CA 1.425 53.532 52.037 0.117 0.000 0.628 197 A CB -0.575 18.569 19.000 0.239 0.000 0.816 197 A HN 0.285 nan 8.150 nan 0.000 0.444 198 K N -0.803 119.578 120.400 -0.031 0.000 2.057 198 K HA -0.104 4.243 4.320 0.045 0.000 0.207 198 K C 2.002 178.575 176.600 -0.045 0.000 1.049 198 K CA 1.815 58.059 56.287 -0.071 0.000 0.931 198 K CB -0.277 32.173 32.500 -0.083 0.000 0.714 198 K HN 0.465 nan 8.250 nan 0.000 0.440 199 T N -0.091 114.444 114.554 -0.032 0.000 2.833 199 T HA -0.114 4.262 4.350 0.045 0.000 0.269 199 T C 1.697 176.382 174.700 -0.025 0.000 1.054 199 T CA 1.278 63.363 62.100 -0.024 0.000 1.135 199 T CB -0.410 68.447 68.868 -0.019 0.000 0.869 199 T HN 0.487 nan 8.240 nan 0.000 0.466 200 G N 1.470 110.252 108.800 -0.031 0.000 2.453 200 G HA2 -0.229 3.758 3.960 0.045 0.000 0.215 200 G HA3 -0.229 3.758 3.960 0.045 0.000 0.215 200 G C 1.476 176.323 174.900 -0.089 0.000 1.201 200 G CA 0.944 45.998 45.100 -0.076 0.000 0.784 200 G HN 0.418 nan 8.290 nan 0.000 0.545 201 K N 0.204 120.563 120.400 -0.067 0.000 2.089 201 K HA -0.141 4.206 4.320 0.045 0.000 0.210 201 K C 2.838 179.496 176.600 0.097 0.000 1.048 201 K CA 1.656 57.931 56.287 -0.021 0.000 0.926 201 K CB -0.200 32.304 32.500 0.007 0.000 0.714 201 K HN 0.305 nan 8.250 nan 0.000 0.448 202 S N 0.815 116.553 115.700 0.063 0.000 2.356 202 S HA -0.089 4.408 4.470 0.045 0.000 0.223 202 S C 1.818 176.458 174.600 0.066 0.000 1.032 202 S CA 1.160 59.413 58.200 0.089 0.000 1.005 202 S CB -0.152 63.071 63.200 0.039 0.000 0.867 202 S HN 0.288 nan 8.310 nan 0.000 0.449 203 I N 0.231 120.798 120.570 -0.004 0.000 2.546 203 I HA -0.139 4.057 4.170 0.045 0.000 0.255 203 I C 2.176 178.178 176.117 -0.192 0.000 1.163 203 I CA 1.042 62.320 61.300 -0.037 0.000 1.457 203 I CB -0.488 37.450 38.000 -0.103 0.000 1.092 203 I HN 0.325 nan 8.210 nan 0.000 0.434 204 Y N 1.633 121.689 120.300 -0.406 0.000 2.089 204 Y HA -0.324 4.253 4.550 0.045 0.000 0.282 204 Y C 2.487 177.983 175.900 -0.673 0.000 1.139 204 Y CA 1.894 59.583 58.100 -0.685 0.000 1.123 204 Y CB -0.655 37.266 38.460 -0.899 0.000 0.980 204 Y HN 0.021 nan 8.280 nan 0.000 0.493 205 Y N 0.047 120.186 120.300 -0.270 0.000 2.224 205 Y HA -0.211 4.366 4.550 0.045 0.000 0.289 205 Y C 2.947 178.256 175.900 -0.984 0.000 1.146 205 Y CA 1.680 59.535 58.100 -0.407 0.000 1.182 205 Y CB -0.689 37.713 38.460 -0.097 0.000 0.983 205 Y HN 0.317 nan 8.280 nan 0.000 0.524 206 S N -1.884 113.527 115.700 -0.482 0.000 2.427 206 S HA -0.038 4.459 4.470 0.045 0.000 0.224 206 S C 1.150 175.390 174.600 -0.599 0.000 1.047 206 S CA 1.161 59.091 58.200 -0.450 0.000 0.953 206 S CB -0.277 62.892 63.200 -0.053 0.000 0.824 206 S HN 0.493 nan 8.310 nan 0.000 0.502 207 H N 0.357 119.263 119.070 -0.274 0.000 2.926 207 H HA 0.615 5.198 4.556 0.045 0.000 0.249 207 H C 1.691 176.972 175.328 -0.079 0.000 0.963 207 H CA 0.428 56.447 56.048 -0.048 0.000 1.158 207 H CB 0.333 30.171 29.762 0.127 0.000 1.445 207 H HN 0.504 nan 8.280 nan 0.000 0.452 208 A N 0.609 123.236 122.820 -0.321 0.000 2.390 208 A HA 0.231 4.578 4.320 0.045 0.000 0.232 208 A C 1.056 178.239 177.584 -0.668 0.000 1.233 208 A CA 0.239 51.893 52.037 -0.638 0.000 0.907 208 A CB -0.047 18.290 19.000 -1.104 0.000 0.967 208 A HN 0.275 nan 8.150 nan 0.000 0.512 209 S N -0.715 114.518 115.700 -0.779 0.000 2.587 209 S HA 0.172 4.669 4.470 0.045 0.000 0.260 209 S C 1.340 176.001 174.600 0.101 0.000 1.353 209 S CA -0.163 57.584 58.200 -0.754 0.000 0.995 209 S CB 0.190 62.947 63.200 -0.740 0.000 0.912 209 S HN 0.262 nan 8.310 nan 0.000 0.568 210 M N 1.815 121.532 119.600 0.195 0.000 2.213 210 M HA -0.052 4.455 4.480 0.045 0.000 0.263 210 M C 2.191 178.624 176.300 0.221 0.000 1.062 210 M CA 1.299 56.793 55.300 0.322 0.000 1.105 210 M CB -1.883 30.892 32.600 0.292 0.000 1.385 210 M HN 0.791 nan 8.290 nan 0.000 0.417 211 S N -0.914 114.867 115.700 0.134 0.000 2.355 211 S HA -0.048 4.449 4.470 0.045 0.000 0.210 211 S C 0.595 175.208 174.600 0.022 0.000 1.035 211 S CA 0.208 58.420 58.200 0.021 0.000 1.011 211 S CB -0.743 62.377 63.200 -0.134 0.000 1.000 211 S HN 0.474 nan 8.310 nan 0.000 0.423 212 H N 1.792 120.856 119.070 -0.011 0.000 3.181 212 H HA -0.003 4.580 4.556 0.045 0.000 0.316 212 H C 1.040 176.390 175.328 0.037 0.000 0.995 212 H CA 0.735 56.772 56.048 -0.019 0.000 1.332 212 H CB 0.047 29.752 29.762 -0.096 0.000 1.245 212 H HN 0.438 nan 8.280 nan 0.000 0.592 213 S N 2.458 118.238 115.700 0.134 0.000 2.596 213 S HA -0.007 4.490 4.470 0.045 0.000 0.262 213 S C 1.227 175.903 174.600 0.126 0.000 1.218 213 S CA -0.705 57.591 58.200 0.160 0.000 0.998 213 S CB 0.686 63.966 63.200 0.133 0.000 1.060 213 S HN 0.787 nan 8.310 nan 0.000 0.552 214 W N -0.385 120.793 121.300 -0.203 0.000 2.588 214 W HA 0.087 4.774 4.660 0.045 0.000 0.277 214 W C 1.464 178.016 176.519 0.055 0.000 1.221 214 W CA 0.127 57.355 57.345 -0.196 0.000 1.355 214 W CB -0.062 29.295 29.460 -0.172 0.000 1.083 214 W HN 0.692 nan 8.180 nan 0.000 0.581 215 D N 0.310 120.881 120.400 0.285 0.000 2.347 215 D HA -0.118 4.549 4.640 0.045 0.000 0.215 215 D C 1.283 177.750 176.300 0.279 0.000 0.976 215 D CA 1.026 55.185 54.000 0.264 0.000 0.884 215 D CB -0.066 40.856 40.800 0.203 0.000 0.915 215 D HN 0.131 nan 8.370 nan 0.000 0.526 216 D N -0.485 120.074 120.400 0.266 0.000 2.162 216 D HA -0.098 4.569 4.640 0.045 0.000 0.203 216 D C 1.819 178.374 176.300 0.426 0.000 0.967 216 D CA 0.448 54.656 54.000 0.347 0.000 0.840 216 D CB 0.052 41.018 40.800 0.276 0.000 0.972 216 D HN 0.258 nan 8.370 nan 0.000 0.482 217 W N 1.564 122.838 121.300 -0.044 0.000 2.388 217 W HA -0.074 4.613 4.660 0.045 0.000 0.294 217 W C 2.085 178.627 176.519 0.040 0.000 1.212 217 W CA 0.478 57.713 57.345 -0.182 0.000 1.271 217 W CB -1.062 27.904 29.460 -0.823 0.000 1.126 217 W HN 0.086 nan 8.180 nan 0.000 0.535 218 D N -1.543 119.109 120.400 0.420 0.000 2.104 218 D HA -0.304 4.363 4.640 0.045 0.000 0.194 218 D C 2.094 178.622 176.300 0.380 0.000 0.994 218 D CA 1.648 55.989 54.000 0.568 0.000 0.830 218 D CB -0.433 40.685 40.800 0.530 0.000 0.959 218 D HN 0.099 nan 8.370 nan 0.000 0.452 219 Y N 0.735 121.163 120.300 0.213 0.000 2.181 219 Y HA -0.127 4.450 4.550 0.045 0.000 0.288 219 Y C 2.053 177.959 175.900 0.009 0.000 1.146 219 Y CA 1.691 59.847 58.100 0.094 0.000 1.164 219 Y CB -0.705 37.787 38.460 0.053 0.000 0.982 219 Y HN 0.056 nan 8.280 nan 0.000 0.515 220 A N 0.720 123.555 122.820 0.026 0.000 1.883 220 A HA -0.192 4.155 4.320 0.045 0.000 0.217 220 A C 2.462 180.012 177.584 -0.056 0.000 1.186 220 A CA 2.368 54.352 52.037 -0.089 0.000 0.624 220 A CB -1.608 17.379 19.000 -0.021 0.000 0.822 220 A HN 0.632 nan 8.150 nan 0.000 0.444 221 A N -0.316 122.536 122.820 0.054 0.000 1.898 221 A HA -0.153 4.194 4.320 0.045 0.000 0.216 221 A C 2.115 179.336 177.584 -0.605 0.000 1.181 221 A CA 2.079 54.006 52.037 -0.183 0.000 0.620 221 A CB -0.498 18.267 19.000 -0.391 0.000 0.819 221 A HN 0.609 nan 8.150 nan 0.000 0.442 222 K N -0.126 119.890 120.400 -0.641 0.000 2.020 222 K HA -0.160 4.187 4.320 0.045 0.000 0.212 222 K C 1.788 178.211 176.600 -0.295 0.000 1.050 222 K CA 2.111 58.156 56.287 -0.404 0.000 0.929 222 K CB -0.391 32.067 32.500 -0.069 0.000 0.714 222 K HN 0.223 nan 8.250 nan 0.000 0.443 223 V N 1.187 120.876 119.914 -0.375 0.000 2.237 223 V HA -0.262 3.885 4.120 0.045 0.000 0.245 223 V C 2.591 178.590 176.094 -0.158 0.000 1.046 223 V CA 2.404 64.522 62.300 -0.303 0.000 1.007 223 V CB -1.116 30.437 31.823 -0.451 0.000 0.638 223 V HN 0.703 nan 8.190 nan 0.000 0.445 224 T N -1.610 112.880 114.554 -0.107 0.000 2.904 224 T HA -0.058 4.319 4.350 0.045 0.000 0.267 224 T C 1.876 176.590 174.700 0.024 0.000 1.059 224 T CA 1.231 63.360 62.100 0.048 0.000 1.137 224 T CB -0.373 68.614 68.868 0.198 0.000 0.879 224 T HN 0.329 nan 8.240 nan 0.000 0.467 225 L N 0.536 121.649 121.223 -0.185 0.000 2.131 225 L HA 0.190 4.557 4.340 0.045 0.000 0.206 225 L C 3.237 179.968 176.870 -0.233 0.000 1.087 225 L CA 0.918 55.512 54.840 -0.411 0.000 0.767 225 L CB -0.590 41.127 42.059 -0.571 0.000 0.917 225 L HN 0.375 nan 8.230 nan 0.000 0.441 226 A N 0.228 122.960 122.820 -0.147 0.000 1.898 226 A HA -0.212 4.135 4.320 0.045 0.000 0.216 226 A C 1.972 179.532 177.584 -0.040 0.000 1.181 226 A CA 1.900 53.889 52.037 -0.080 0.000 0.620 226 A CB -0.566 18.397 19.000 -0.062 0.000 0.819 226 A HN 0.386 nan 8.150 nan 0.000 0.442 227 N N 0.435 119.133 118.700 -0.004 0.000 2.104 227 N HA -0.104 4.663 4.740 0.045 0.000 0.190 227 N C 1.883 177.400 175.510 0.011 0.000 1.024 227 N CA 1.695 54.807 53.050 0.104 0.000 0.853 227 N CB -0.389 38.213 38.487 0.192 0.000 1.008 227 N HN 0.417 nan 8.380 nan 0.000 0.424 228 S N 0.630 116.305 115.700 -0.042 0.000 2.399 228 S HA -0.112 4.385 4.470 0.045 0.000 0.231 228 S C 1.775 176.399 174.600 0.041 0.000 1.022 228 S CA 0.933 59.109 58.200 -0.040 0.000 0.983 228 S CB -0.150 62.964 63.200 -0.143 0.000 0.803 228 S HN 0.450 nan 8.310 nan 0.000 0.480 229 Q N 1.116 120.900 119.800 -0.027 0.000 1.994 229 Q HA -0.039 4.328 4.340 0.045 0.000 0.198 229 Q C 2.769 178.795 176.000 0.044 0.000 0.976 229 Q CA 1.558 57.362 55.803 0.002 0.000 0.828 229 Q CB -0.503 28.214 28.738 -0.035 0.000 0.894 229 Q HN 0.584 nan 8.270 nan 0.000 0.432 230 K N 1.024 121.430 120.400 0.010 0.000 2.113 230 K HA -0.111 4.236 4.320 0.045 0.000 0.208 230 K C 2.069 178.746 176.600 0.129 0.000 1.047 230 K CA 1.705 57.979 56.287 -0.022 0.000 0.928 230 K CB -1.626 30.772 32.500 -0.170 0.000 0.716 230 K HN 0.457 nan 8.250 nan 0.000 0.446 231 G N -0.119 108.681 108.800 -0.000 0.000 2.394 231 G HA2 -0.144 3.843 3.960 0.045 0.000 0.215 231 G HA3 -0.144 3.843 3.960 0.045 0.000 0.215 231 G C 2.010 176.888 174.900 -0.036 0.000 1.165 231 G CA 1.463 46.402 45.100 -0.269 0.000 0.784 231 G HN 0.469 nan 8.290 nan 0.000 0.535 232 T N 1.705 116.331 114.554 0.121 0.000 2.746 232 T HA -0.009 4.368 4.350 0.045 0.000 0.267 232 T C 2.818 177.639 174.700 0.201 0.000 1.039 232 T CA 1.532 63.731 62.100 0.165 0.000 1.142 232 T CB -0.372 68.609 68.868 0.188 0.000 0.866 232 T HN 0.356 nan 8.240 nan 0.000 0.444 233 A N 1.442 124.388 122.820 0.211 0.000 1.883 233 A HA 0.038 4.385 4.320 0.045 0.000 0.217 233 A C 2.618 180.408 177.584 0.344 0.000 1.186 233 A CA 2.073 54.275 52.037 0.276 0.000 0.624 233 A CB -1.505 17.664 19.000 0.281 0.000 0.822 233 A HN 0.513 nan 8.150 nan 0.000 0.444 234 G N -1.493 107.506 108.800 0.333 0.000 2.553 234 G HA2 -0.313 3.674 3.960 0.045 0.000 0.218 234 G HA3 -0.313 3.674 3.960 0.045 0.000 0.218 234 G C 1.484 176.457 174.900 0.121 0.000 1.195 234 G CA 1.419 46.630 45.100 0.184 0.000 0.779 234 G HN 0.502 nan 8.290 nan 0.000 0.577 235 Y N 0.845 121.197 120.300 0.086 0.000 2.128 235 Y HA -0.080 4.497 4.550 0.045 0.000 0.284 235 Y C 2.881 178.891 175.900 0.184 0.000 1.154 235 Y CA 1.204 59.378 58.100 0.123 0.000 1.149 235 Y CB -0.343 38.107 38.460 -0.017 0.000 0.976 235 Y HN 0.150 nan 8.280 nan 0.000 0.505 236 I N -1.640 119.133 120.570 0.338 0.000 2.127 236 I HA -0.386 3.811 4.170 0.045 0.000 0.241 236 I C 2.226 178.527 176.117 0.306 0.000 1.075 236 I CA 1.782 63.253 61.300 0.286 0.000 1.334 236 I CB -0.734 37.404 38.000 0.230 0.000 1.040 236 I HN 0.193 nan 8.210 nan 0.000 0.405 237 Y N 2.186 122.608 120.300 0.203 0.000 2.014 237 Y HA -0.425 4.152 4.550 0.045 0.000 0.272 237 Y C 2.806 178.771 175.900 0.108 0.000 1.164 237 Y CA 2.407 60.617 58.100 0.183 0.000 1.114 237 Y CB -0.537 38.084 38.460 0.268 0.000 0.961 237 Y HN -0.019 nan 8.280 nan 0.000 0.489 238 R N 0.071 120.556 120.500 -0.025 0.000 2.134 238 R HA -0.275 4.092 4.340 0.045 0.000 0.248 238 R C 2.176 178.435 176.300 -0.068 0.000 1.143 238 R CA 2.265 58.234 56.100 -0.218 0.000 0.957 238 R CB -1.635 28.456 30.300 -0.348 0.000 0.867 238 R HN 0.533 nan 8.270 nan 0.000 0.441 239 F N 0.381 120.290 119.950 -0.068 0.000 2.102 239 F HA -0.109 4.445 4.527 0.044 0.000 0.298 239 F C 1.810 177.442 175.800 -0.279 0.000 1.105 239 F CA 1.700 59.608 58.000 -0.152 0.000 1.239 239 F CB -0.443 38.485 39.000 -0.119 0.000 0.991 239 F HN 0.054 nan 8.300 nan 0.000 0.474 240 L N -0.595 120.454 121.223 -0.290 0.000 2.079 240 L HA -0.291 4.076 4.340 0.045 0.000 0.210 240 L C 2.703 179.272 176.870 -0.501 0.000 1.081 240 L CA 1.536 56.100 54.840 -0.460 0.000 0.752 240 L CB -1.021 40.902 42.059 -0.225 0.000 0.896 240 L HN 0.279 nan 8.230 nan 0.000 0.433 241 H N -0.361 118.412 119.070 -0.494 0.000 2.326 241 H HA -0.154 4.429 4.556 0.045 0.000 0.301 241 H C 1.789 176.890 175.328 -0.379 0.000 1.081 241 H CA 1.577 57.367 56.048 -0.430 0.000 1.334 241 H CB 0.077 29.544 29.762 -0.492 0.000 1.385 241 H HN 0.352 nan 8.280 nan 0.000 0.504 242 D N 0.739 120.969 120.400 -0.283 0.000 2.221 242 D HA -0.110 4.556 4.640 0.045 0.000 0.204 242 D C 1.755 177.852 176.300 -0.339 0.000 0.982 242 D CA 1.123 54.958 54.000 -0.275 0.000 0.857 242 D CB 0.149 40.796 40.800 -0.255 0.000 0.934 242 D HN 0.311 nan 8.370 nan 0.000 0.475 243 V N -2.710 116.883 119.914 -0.535 0.000 3.444 243 V HA 0.261 4.408 4.120 0.045 0.000 0.308 243 V C 1.460 177.393 176.094 -0.268 0.000 1.371 243 V CA -0.028 61.985 62.300 -0.479 0.000 1.141 243 V CB 0.723 31.972 31.823 -0.957 0.000 1.037 243 V HN -0.127 nan 8.190 nan 0.000 0.433 244 S N 0.573 116.121 115.700 -0.253 0.000 2.505 244 S HA 0.157 4.654 4.470 0.045 0.000 0.216 244 S C 1.497 176.030 174.600 -0.113 0.000 1.018 244 S CA 0.590 58.691 58.200 -0.165 0.000 0.911 244 S CB 0.436 63.495 63.200 -0.236 0.000 0.818 244 S HN 0.632 nan 8.310 nan 0.000 0.497 245 E N 1.064 121.195 120.200 -0.115 0.000 2.526 245 E HA 0.305 4.682 4.350 0.045 0.000 0.208 245 E C 0.874 177.440 176.600 -0.056 0.000 0.997 245 E CA 0.370 56.725 56.400 -0.074 0.000 0.961 245 E CB 0.169 29.829 29.700 -0.067 0.000 1.030 245 E HN 0.313 nan 8.360 nan 0.000 0.483 246 G N 1.537 110.299 108.800 -0.063 0.000 2.246 246 G HA2 -0.366 3.621 3.960 0.045 0.000 0.273 246 G HA3 -0.366 3.621 3.960 0.045 0.000 0.273 246 G C -0.308 174.566 174.900 -0.043 0.000 1.055 246 G CA 0.373 45.448 45.100 -0.042 0.000 0.851 246 G HN 0.359 nan 8.290 nan 0.000 0.500 247 N N 0.640 119.299 118.700 -0.068 0.000 2.407 247 N HA 0.376 5.143 4.740 0.045 0.000 0.250 247 N C -0.160 175.326 175.510 -0.039 0.000 1.236 247 N CA 0.822 53.837 53.050 -0.057 0.000 0.879 247 N CB 0.528 38.968 38.487 -0.079 0.000 1.088 247 N HN 0.234 nan 8.380 nan 0.000 0.450 248 D N 1.966 122.357 120.400 -0.016 0.000 2.472 248 D HA 0.265 4.932 4.640 0.045 0.000 0.248 248 D C -2.362 173.948 176.300 0.018 0.000 1.271 248 D CA -1.222 52.779 54.000 0.001 0.000 0.888 248 D CB 0.357 41.159 40.800 0.003 0.000 1.337 248 D HN 0.322 nan 8.370 nan 0.000 0.526 254 N N 0.878 119.601 118.700 0.038 0.000 2.488 254 N HA 0.325 5.092 4.740 0.045 0.000 0.274 254 N C -0.548 174.988 175.510 0.044 0.000 1.111 254 N CA -0.443 52.633 53.050 0.043 0.000 0.974 254 N CB 1.677 40.191 38.487 0.044 0.000 1.089 254 N HN 0.440 nan 8.380 nan 0.000 0.465 255 V N 2.804 122.747 119.914 0.049 0.000 2.370 255 V HA 0.168 4.315 4.120 0.045 0.000 0.257 255 V C 1.469 177.600 176.094 0.061 0.000 1.064 255 V CA 0.358 62.688 62.300 0.051 0.000 0.975 255 V CB 0.052 31.909 31.823 0.058 0.000 1.067 255 V HN 0.823 nan 8.190 nan 0.000 0.485 256 K N 4.092 124.523 120.400 0.052 0.000 2.348 256 K HA 0.314 4.661 4.320 0.045 0.000 0.194 256 K C 0.690 177.324 176.600 0.056 0.000 1.052 256 K CA 0.492 56.817 56.287 0.063 0.000 1.004 256 K CB 0.327 32.860 32.500 0.056 0.000 0.873 256 K HN 0.697 nan 8.250 nan 0.000 0.523 257 E N -0.818 119.392 120.200 0.017 0.000 2.369 257 E HA 0.654 5.031 4.350 0.045 0.000 0.270 257 E C -1.390 175.178 176.600 -0.054 0.000 0.909 257 E CA -0.890 55.491 56.400 -0.031 0.000 0.775 257 E CB 2.372 32.030 29.700 -0.070 0.000 1.270 257 E HN 0.160 nan 8.360 nan 0.000 0.445 258 L N 1.582 122.740 121.223 -0.108 0.000 2.386 258 L HA 0.536 4.903 4.340 0.045 0.000 0.271 258 L C -0.929 175.793 176.870 -0.247 0.000 0.993 258 L CA -1.126 53.647 54.840 -0.112 0.000 0.819 258 L CB 2.023 44.064 42.059 -0.030 0.000 1.294 258 L HN 0.244 nan 8.230 nan 0.000 0.414 259 V N 2.123 121.891 119.914 -0.244 0.000 2.398 259 V HA 0.636 4.783 4.120 0.045 0.000 0.286 259 V C 0.234 176.167 176.094 -0.269 0.000 1.026 259 V CA -0.497 61.606 62.300 -0.329 0.000 0.868 259 V CB 1.544 33.193 31.823 -0.290 0.000 0.982 259 V HN 0.838 nan 8.190 nan 0.000 0.443 260 A N 4.631 127.270 122.820 -0.302 0.000 2.288 260 A HA 0.706 5.053 4.320 0.045 0.000 0.320 260 A C -1.272 176.320 177.584 0.014 0.000 1.217 260 A CA -0.440 51.528 52.037 -0.115 0.000 0.840 260 A CB 0.561 19.523 19.000 -0.065 0.000 1.179 260 A HN 0.798 nan 8.150 nan 0.000 0.504 261 Y N 3.886 124.123 120.300 -0.104 0.000 2.464 261 Y HA 0.563 5.141 4.550 0.047 0.000 0.326 261 Y C -0.757 175.156 175.900 0.022 0.000 0.969 261 Y CA -1.220 56.822 58.100 -0.097 0.000 1.270 261 Y CB 0.633 38.985 38.460 -0.180 0.000 1.103 261 Y HN 0.542 nan 8.280 nan 0.000 0.491 262 I N 5.131 125.618 120.570 -0.139 0.000 2.312 262 I HA 0.288 4.485 4.170 0.045 0.000 0.290 262 I C -0.148 175.896 176.117 -0.121 0.000 1.008 262 I CA -0.444 60.857 61.300 0.001 0.000 1.226 262 I CB 1.061 39.240 38.000 0.298 0.000 1.371 262 I HN 0.444 nan 8.210 nan 0.000 0.468 263 S N 4.370 120.013 115.700 -0.095 0.000 2.452 263 S HA 0.367 4.864 4.470 0.045 0.000 0.284 263 S C 0.157 174.773 174.600 0.026 0.000 1.171 263 S CA -0.672 57.486 58.200 -0.070 0.000 1.064 263 S CB 1.022 64.189 63.200 -0.055 0.000 0.967 263 S HN 0.552 nan 8.310 nan 0.000 0.484 264 T N 2.576 117.167 114.554 0.062 0.000 2.909 264 T HA 0.337 4.714 4.350 0.045 0.000 0.286 264 T C 0.688 175.356 174.700 -0.054 0.000 1.002 264 T CA -0.407 61.722 62.100 0.049 0.000 1.074 264 T CB 1.337 70.340 68.868 0.226 0.000 0.984 264 T HN 0.534 nan 8.240 nan 0.000 0.495 265 S N 0.501 116.093 115.700 -0.179 0.000 2.576 265 S HA 0.319 4.815 4.470 0.045 0.000 0.272 265 S C 1.577 176.126 174.600 -0.086 0.000 1.352 265 S CA -0.092 58.004 58.200 -0.173 0.000 1.021 265 S CB 0.293 63.303 63.200 -0.317 0.000 0.887 265 S HN 0.876 nan 8.310 nan 0.000 0.542 266 G N 0.678 109.445 108.800 -0.056 0.000 2.744 266 G HA2 0.268 4.254 3.960 0.045 0.000 0.211 266 G HA3 0.268 4.254 3.960 0.045 0.000 0.211 266 G C 0.482 175.386 174.900 0.008 0.000 1.146 266 G CA 0.570 45.664 45.100 -0.010 0.000 0.787 266 G HN 0.985 nan 8.290 nan 0.000 0.534 267 E N 0.474 120.670 120.200 -0.007 0.000 2.415 267 E HA 0.497 4.874 4.350 0.045 0.000 0.262 267 E C 0.587 177.245 176.600 0.097 0.000 1.038 267 E CA 0.136 56.565 56.400 0.049 0.000 0.921 267 E CB -0.468 29.271 29.700 0.066 0.000 0.950 267 E HN 0.822 nan 8.360 nan 0.000 0.438 268 K N 0.099 120.574 120.400 0.125 0.000 2.494 268 K HA 0.416 4.763 4.320 0.045 0.000 0.273 268 K C 1.264 177.995 176.600 0.218 0.000 0.970 268 K CA 1.370 57.740 56.287 0.138 0.000 0.963 268 K CB -1.451 31.115 32.500 0.111 0.000 0.913 268 K HN 2.169 nan 8.250 nan 0.000 0.502 269 D N -0.883 119.631 120.400 0.190 0.000 2.782 269 D HA -0.059 4.608 4.640 0.045 0.000 0.231 269 D C 1.210 177.745 176.300 0.391 0.000 1.163 269 D CA 2.173 56.317 54.000 0.240 0.000 0.680 269 D CB -1.809 39.102 40.800 0.184 0.000 1.062 269 D HN 1.755 nan 8.370 nan 0.000 0.425 270 A N -0.928 122.046 122.820 0.255 0.000 2.072 270 A HA 0.550 4.897 4.320 0.045 0.000 0.216 270 A C 1.993 179.630 177.584 0.089 0.000 1.156 270 A CA 1.540 53.592 52.037 0.025 0.000 0.701 270 A CB -0.000 18.877 19.000 -0.205 0.000 0.816 270 A HN 1.695 nan 8.150 nan 0.000 0.458 271 G N -1.499 107.434 108.800 0.222 0.000 2.562 271 G HA2 0.452 4.439 3.960 0.045 0.000 0.275 271 G HA3 0.452 4.439 3.960 0.045 0.000 0.275 271 G C -0.407 174.708 174.900 0.359 0.000 1.196 271 G CA 0.412 45.722 45.100 0.352 0.000 0.908 271 G HN 0.205 nan 8.290 nan 0.000 0.524 272 T N -1.034 113.715 114.554 0.326 0.000 2.916 272 T HA 0.380 4.757 4.350 0.045 0.000 0.298 272 T C -0.522 174.235 174.700 0.094 0.000 1.031 272 T CA -0.662 61.542 62.100 0.174 0.000 0.993 272 T CB 1.671 70.588 68.868 0.082 0.000 1.045 272 T HN 0.270 nan 8.240 nan 0.000 0.454 273 D N 2.762 123.188 120.400 0.044 0.000 2.342 273 D HA 0.205 4.872 4.640 0.045 0.000 0.221 273 D C -0.184 175.994 176.300 -0.203 0.000 1.101 273 D CA 0.019 53.983 54.000 -0.060 0.000 0.837 273 D CB 0.419 41.188 40.800 -0.052 0.000 0.938 273 D HN 0.516 nan 8.370 nan 0.000 0.508 274 D N -0.265 120.065 120.400 -0.115 0.000 2.354 274 D HA 0.078 4.745 4.640 0.045 0.000 0.247 274 D C 0.024 176.221 176.300 -0.170 0.000 1.138 274 D CA -0.226 53.664 54.000 -0.183 0.000 0.958 274 D CB 0.570 41.330 40.800 -0.066 0.000 1.144 274 D HN -0.072 nan 8.370 nan 0.000 0.458 275 Y N 0.631 120.949 120.300 0.030 0.000 2.411 275 Y HA 0.257 4.834 4.550 0.046 0.000 0.333 275 Y C 0.555 176.399 175.900 -0.094 0.000 1.186 275 Y CA -0.135 57.952 58.100 -0.022 0.000 1.381 275 Y CB 0.205 38.744 38.460 0.131 0.000 1.273 275 Y HN -0.006 nan 8.280 nan 0.000 0.546 276 M N 3.495 123.007 119.600 -0.148 0.000 2.464 276 M HA 0.393 4.900 4.480 0.045 0.000 0.308 276 M C -1.552 174.500 176.300 -0.414 0.000 1.127 276 M CA -1.140 54.008 55.300 -0.253 0.000 0.913 276 M CB 2.017 34.250 32.600 -0.612 0.000 1.689 276 M HN 0.617 nan 8.290 nan 0.000 0.445 277 Y N 1.087 121.371 120.300 -0.026 0.000 2.512 277 Y HA 0.620 5.196 4.550 0.043 0.000 0.348 277 Y C -0.892 175.022 175.900 0.023 0.000 0.990 277 Y CA -0.879 57.228 58.100 0.012 0.000 1.033 277 Y CB 2.241 40.709 38.460 0.012 0.000 1.259 277 Y HN 0.592 nan 8.280 nan 0.000 0.461 278 F N 1.331 121.236 119.950 -0.075 0.000 2.495 278 F HA 0.900 5.453 4.527 0.043 0.000 0.327 278 F C -0.182 175.341 175.800 -0.462 0.000 1.103 278 F CA -0.513 57.284 58.000 -0.338 0.000 0.949 278 F CB 1.510 40.155 39.000 -0.591 0.000 1.142 278 F HN 0.533 nan 8.300 nan 0.000 0.457 279 G N 5.205 112.902 108.800 -1.837 0.000 2.672 279 G HA2 0.655 4.642 3.960 0.045 0.000 0.292 279 G HA3 0.655 4.642 3.960 0.045 0.000 0.292 279 G C -1.885 171.609 174.900 -2.344 0.000 1.375 279 G CA -0.864 43.076 45.100 -1.933 0.000 0.890 279 G HN 1.033 nan 8.290 nan 0.000 0.476 280 I N -3.856 115.880 120.570 -1.389 0.000 2.865 280 I HA 0.979 5.176 4.170 0.045 0.000 0.302 280 I C -0.413 175.635 176.117 -0.114 0.000 1.140 280 I CA -1.341 59.565 61.300 -0.656 0.000 1.021 280 I CB 2.125 40.004 38.000 -0.201 0.000 1.233 280 I HN 0.791 nan 8.210 nan 0.000 0.427 281 K N 2.386 122.887 120.400 0.167 0.000 2.345 281 K HA 0.727 5.074 4.320 0.045 0.000 0.255 281 K C -0.225 176.433 176.600 0.098 0.000 0.934 281 K CA -0.253 56.141 56.287 0.178 0.000 0.801 281 K CB 1.258 33.892 32.500 0.224 0.000 1.137 281 K HN 0.894 nan 8.250 nan 0.000 0.424 282 T N -1.401 113.194 114.554 0.069 0.000 2.847 282 T HA 0.494 4.871 4.350 0.045 0.000 0.279 282 T C 1.824 176.554 174.700 0.049 0.000 0.984 282 T CA 0.373 62.507 62.100 0.057 0.000 0.988 282 T CB 1.241 70.139 68.868 0.051 0.000 1.040 282 T HN 0.932 nan 8.240 nan 0.000 0.528 283 K N 1.085 121.511 120.400 0.044 0.000 2.077 283 K HA -0.237 4.109 4.320 0.045 0.000 0.213 283 K C 1.700 178.318 176.600 0.029 0.000 1.051 283 K CA 2.637 58.945 56.287 0.036 0.000 0.929 283 K CB -1.787 30.733 32.500 0.033 0.000 0.715 283 K HN 0.852 nan 8.250 nan 0.000 0.451 284 D N -1.510 118.907 120.400 0.028 0.000 2.088 284 D HA 0.010 4.677 4.640 0.045 0.000 0.191 284 D C 1.643 177.954 176.300 0.018 0.000 0.992 284 D CA 2.589 56.601 54.000 0.021 0.000 0.831 284 D CB -0.272 40.540 40.800 0.021 0.000 0.973 284 D HN 0.755 nan 8.370 nan 0.000 0.447 285 G N -2.000 106.813 108.800 0.022 0.000 3.732 285 G HA2 0.089 4.076 3.960 0.045 0.000 0.220 285 G HA3 0.089 4.076 3.960 0.045 0.000 0.220 285 G C 0.390 175.301 174.900 0.018 0.000 0.903 285 G CA 0.388 45.499 45.100 0.018 0.000 0.896 285 G HN 0.631 nan 8.290 nan 0.000 0.685 286 K N 0.856 121.267 120.400 0.018 0.000 2.326 286 K HA 0.725 5.072 4.320 0.045 0.000 0.275 286 K C 0.548 177.160 176.600 0.020 0.000 1.018 286 K CA 0.689 56.982 56.287 0.011 0.000 0.962 286 K CB 0.314 32.819 32.500 0.008 0.000 0.953 286 K HN 1.411 nan 8.250 nan 0.000 0.475 287 T N -1.269 113.287 114.554 0.004 0.000 2.916 287 T HA 0.633 5.010 4.350 0.045 0.000 0.292 287 T C -0.539 174.096 174.700 -0.108 0.000 1.055 287 T CA -0.769 61.338 62.100 0.011 0.000 1.009 287 T CB 1.618 70.560 68.868 0.124 0.000 1.118 287 T HN 0.628 nan 8.240 nan 0.000 0.497 288 Q N -0.035 119.623 119.800 -0.237 0.000 2.331 288 Q HA 0.614 4.981 4.340 0.045 0.000 0.272 288 Q C -1.342 174.187 176.000 -0.785 0.000 1.062 288 Q CA -0.464 55.002 55.803 -0.563 0.000 0.806 288 Q CB 1.809 30.113 28.738 -0.723 0.000 1.312 288 Q HN 1.030 nan 8.270 nan 0.000 0.431 289 E N 3.500 123.233 120.200 -0.779 0.000 2.234 289 E HA 0.483 4.860 4.350 0.045 0.000 0.266 289 E C -1.912 174.342 176.600 -0.577 0.000 0.877 289 E CA -0.514 55.555 56.400 -0.551 0.000 0.758 289 E CB 1.330 30.917 29.700 -0.188 0.000 1.170 289 E HN 0.497 nan 8.360 nan 0.000 0.415 290 W N 1.035 122.268 121.300 -0.111 0.000 2.689 290 W HA 0.467 5.153 4.660 0.044 0.000 0.340 290 W C 0.323 176.805 176.519 -0.061 0.000 1.060 290 W CA -0.699 56.609 57.345 -0.061 0.000 1.218 290 W CB 1.669 31.174 29.460 0.075 0.000 1.410 290 W HN 0.778 nan 8.180 nan 0.000 0.528 291 E N 2.350 122.501 120.200 -0.082 0.000 2.259 291 E HA 0.170 4.547 4.350 0.045 0.000 0.281 291 E C -0.321 176.224 176.600 -0.092 0.000 1.037 291 E CA -0.263 55.874 56.400 -0.438 0.000 0.854 291 E CB 0.689 29.927 29.700 -0.770 0.000 1.051 291 E HN 0.303 nan 8.360 nan 0.000 0.409 292 M N 4.440 123.959 119.600 -0.135 0.000 2.341 292 M HA 0.106 4.613 4.480 0.045 0.000 0.336 292 M C -0.678 175.574 176.300 -0.080 0.000 1.489 292 M CA 0.381 55.552 55.300 -0.216 0.000 1.278 292 M CB 0.229 32.459 32.600 -0.617 0.000 1.657 292 M HN 0.282 nan 8.290 nan 0.000 0.455 293 D N 3.389 123.915 120.400 0.210 0.000 2.319 293 D HA 0.314 4.981 4.640 0.045 0.000 0.237 293 D C -1.021 175.424 176.300 0.241 0.000 1.353 293 D CA -0.261 53.880 54.000 0.236 0.000 0.992 293 D CB 0.961 41.914 40.800 0.255 0.000 1.368 293 D HN 0.506 nan 8.370 nan 0.000 0.564 294 N N 2.413 121.179 118.700 0.110 0.000 2.448 294 N HA 0.362 5.129 4.740 0.045 0.000 0.274 294 N C -1.613 173.827 175.510 -0.115 0.000 1.239 294 N CA -1.540 51.415 53.050 -0.158 0.000 0.982 294 N CB 1.103 39.209 38.487 -0.634 0.000 1.199 294 N HN 0.112 nan 8.380 nan 0.000 0.576 295 P HA -0.091 nan 4.420 nan 0.000 0.214 295 P C 0.495 177.762 177.300 -0.055 0.000 1.163 295 P CA 1.083 64.151 63.100 -0.053 0.000 0.883 295 P CB -0.063 31.631 31.700 -0.009 0.000 0.788 296 G N -1.268 107.468 108.800 -0.106 0.000 2.630 296 G HA2 0.123 4.110 3.960 0.045 0.000 0.223 296 G HA3 0.123 4.110 3.960 0.045 0.000 0.223 296 G C -0.365 174.503 174.900 -0.055 0.000 1.434 296 G CA -0.226 44.837 45.100 -0.061 0.000 1.057 296 G HN 0.099 nan 8.290 nan 0.000 0.570 297 N N 1.136 119.816 118.700 -0.033 0.000 2.401 297 N HA 0.137 4.904 4.740 0.045 0.000 0.255 297 N C -0.665 174.828 175.510 -0.028 0.000 1.110 297 N CA -0.196 52.849 53.050 -0.009 0.000 0.949 297 N CB 0.281 38.777 38.487 0.015 0.000 1.110 297 N HN 0.228 nan 8.380 nan 0.000 0.490 298 D N 3.039 123.430 120.400 -0.015 0.000 2.341 298 D HA 0.104 4.771 4.640 0.045 0.000 0.245 298 D C 0.242 176.564 176.300 0.036 0.000 1.106 298 D CA 0.149 54.083 54.000 -0.111 0.000 0.905 298 D CB 0.483 41.244 40.800 -0.066 0.000 1.202 298 D HN 0.583 nan 8.370 nan 0.000 0.426 299 F N -0.919 119.088 119.950 0.094 0.000 2.983 299 F HA -0.263 4.290 4.527 0.044 0.000 0.288 299 F C 0.817 176.704 175.800 0.145 0.000 0.980 299 F CA 0.020 58.087 58.000 0.111 0.000 0.965 299 F CB -1.719 37.238 39.000 -0.073 0.000 0.967 299 F HN 0.219 nan 8.300 nan 0.000 0.800 300 M N -0.771 118.952 119.600 0.205 0.000 2.202 300 M HA 0.196 4.703 4.480 0.045 0.000 0.316 300 M C 1.032 177.444 176.300 0.186 0.000 1.138 300 M CA -0.101 55.303 55.300 0.172 0.000 1.151 300 M CB 0.277 32.942 32.600 0.108 0.000 1.422 300 M HN 0.112 nan 8.290 nan 0.000 0.471 301 T N 1.983 116.629 114.554 0.153 0.000 2.831 301 T HA 0.215 4.592 4.350 0.045 0.000 0.291 301 T C 1.175 175.931 174.700 0.094 0.000 0.981 301 T CA 1.310 63.481 62.100 0.118 0.000 1.174 301 T CB 0.041 68.970 68.868 0.102 0.000 0.929 301 T HN 1.003 nan 8.240 nan 0.000 0.532 302 G N 3.249 112.093 108.800 0.073 0.000 2.225 302 G HA2 -0.310 3.677 3.960 0.045 0.000 0.254 302 G HA3 -0.310 3.677 3.960 0.045 0.000 0.254 302 G C 0.467 175.413 174.900 0.077 0.000 0.988 302 G CA 0.202 45.337 45.100 0.060 0.000 0.625 302 G HN 1.171 nan 8.290 nan 0.000 0.527 303 S N -0.374 115.381 115.700 0.092 0.000 2.603 303 S HA 0.629 5.126 4.470 0.045 0.000 0.268 303 S C -0.052 174.578 174.600 0.050 0.000 1.317 303 S CA -0.018 58.234 58.200 0.087 0.000 1.012 303 S CB 1.768 65.015 63.200 0.078 0.000 0.926 303 S HN 0.405 nan 8.310 nan 0.000 0.539 304 K N 1.727 122.148 120.400 0.035 0.000 2.389 304 K HA 0.361 4.708 4.320 0.045 0.000 0.261 304 K C -1.147 175.360 176.600 -0.155 0.000 1.014 304 K CA -0.504 55.714 56.287 -0.115 0.000 0.920 304 K CB 0.825 33.272 32.500 -0.089 0.000 1.149 304 K HN 0.600 nan 8.250 nan 0.000 0.444 305 D N 1.312 121.572 120.400 -0.234 0.000 2.268 305 D HA 0.313 4.980 4.640 0.045 0.000 0.249 305 D C -0.515 175.580 176.300 -0.342 0.000 1.008 305 D CA -0.199 53.634 54.000 -0.279 0.000 0.939 305 D CB 2.139 42.716 40.800 -0.371 0.000 1.170 305 D HN 0.293 nan 8.370 nan 0.000 0.468 306 T N 1.476 115.739 114.554 -0.486 0.000 2.847 306 T HA 0.390 4.767 4.350 0.045 0.000 0.291 306 T C -0.804 173.441 174.700 -0.758 0.000 0.998 306 T CA -0.560 61.316 62.100 -0.373 0.000 0.967 306 T CB 0.296 69.073 68.868 -0.152 0.000 0.954 306 T HN 0.127 nan 8.240 nan 0.000 0.441 307 Y N 1.293 121.403 120.300 -0.318 0.000 2.328 307 Y HA 0.503 5.080 4.550 0.044 0.000 0.336 307 Y C 0.761 176.020 175.900 -1.069 0.000 0.960 307 Y CA -0.955 56.782 58.100 -0.605 0.000 1.134 307 Y CB 1.584 39.726 38.460 -0.530 0.000 1.166 307 Y HN 0.478 nan 8.280 nan 0.000 0.464 308 T N 4.757 118.839 114.554 -0.786 0.000 2.794 308 T HA 0.565 4.942 4.350 0.045 0.000 0.280 308 T C -1.012 173.182 174.700 -0.843 0.000 0.987 308 T CA -0.567 61.069 62.100 -0.774 0.000 0.993 308 T CB 0.207 68.829 68.868 -0.411 0.000 0.939 308 T HN 0.191 nan 8.240 nan 0.000 0.449 309 F N 1.263 120.922 119.950 -0.486 0.000 2.482 309 F HA 0.602 5.155 4.527 0.043 0.000 0.331 309 F C 0.578 176.058 175.800 -0.533 0.000 1.115 309 F CA -1.436 56.042 58.000 -0.869 0.000 0.955 309 F CB 1.058 39.111 39.000 -1.579 0.000 1.136 309 F HN 0.499 nan 8.300 nan 0.000 0.452 310 K N 3.952 124.341 120.400 -0.018 0.000 2.299 310 K HA 0.609 4.956 4.320 0.045 0.000 0.268 310 K C -0.681 176.206 176.600 0.479 0.000 1.075 310 K CA -0.740 55.685 56.287 0.231 0.000 0.936 310 K CB 0.048 32.714 32.500 0.277 0.000 1.228 310 K HN 0.584 nan 8.250 nan 0.000 0.454 311 L N 2.102 123.549 121.223 0.374 0.000 2.514 311 L HA 0.205 4.572 4.340 0.045 0.000 0.280 311 L C 2.197 179.241 176.870 0.289 0.000 1.223 311 L CA 1.093 56.187 54.840 0.423 0.000 0.864 311 L CB 0.624 42.846 42.059 0.273 0.000 1.118 311 L HN 0.809 nan 8.230 nan 0.000 0.494 312 K N 1.629 122.168 120.400 0.232 0.000 2.228 312 K HA -0.039 4.308 4.320 0.045 0.000 0.202 312 K C 0.701 177.368 176.600 0.111 0.000 1.051 312 K CA 1.197 57.569 56.287 0.142 0.000 0.960 312 K CB -0.390 32.157 32.500 0.078 0.000 0.743 312 K HN 0.684 nan 8.250 nan 0.000 0.458 313 D N 0.569 121.036 120.400 0.111 0.000 2.494 313 D HA 0.316 4.983 4.640 0.045 0.000 0.217 313 D C 1.368 177.723 176.300 0.092 0.000 1.153 313 D CA 0.604 54.656 54.000 0.087 0.000 0.954 313 D CB 0.714 41.559 40.800 0.075 0.000 1.034 313 D HN 0.457 nan 8.370 nan 0.000 0.518 314 E N 3.281 123.532 120.200 0.085 0.000 2.097 314 E HA -0.213 4.164 4.350 0.045 0.000 0.196 314 E C 0.802 177.443 176.600 0.067 0.000 1.000 314 E CA 1.107 57.555 56.400 0.080 0.000 0.804 314 E CB -0.572 29.171 29.700 0.072 0.000 0.740 314 E HN 0.442 nan 8.360 nan 0.000 0.454 315 N N 0.713 119.449 118.700 0.059 0.000 3.245 315 N HA 0.292 5.059 4.740 0.045 0.000 0.296 315 N C -1.068 174.474 175.510 0.052 0.000 1.254 315 N CA -0.023 53.057 53.050 0.051 0.000 1.190 315 N CB 0.589 39.103 38.487 0.044 0.000 1.460 315 N HN 0.241 nan 8.380 nan 0.000 0.538 316 L N 0.714 121.971 121.223 0.058 0.000 2.381 316 L HA 0.600 4.967 4.340 0.045 0.000 0.268 316 L C -0.029 176.873 176.870 0.054 0.000 0.997 316 L CA -0.839 54.037 54.840 0.059 0.000 0.818 316 L CB 1.399 43.502 42.059 0.072 0.000 1.310 316 L HN 0.240 nan 8.230 nan 0.000 0.416 317 K N 3.362 123.792 120.400 0.050 0.000 2.221 317 K HA 0.628 4.975 4.320 0.045 0.000 0.243 317 K C 0.930 177.559 176.600 0.049 0.000 0.968 317 K CA -0.110 56.205 56.287 0.046 0.000 0.846 317 K CB 0.512 33.035 32.500 0.039 0.000 1.141 317 K HN 0.685 nan 8.250 nan 0.000 0.434 318 I N 0.222 120.820 120.570 0.047 0.000 2.264 318 I HA -0.239 3.958 4.170 0.045 0.000 0.248 318 I C 1.189 177.336 176.117 0.051 0.000 1.111 318 I CA 1.310 62.640 61.300 0.050 0.000 1.382 318 I CB 0.009 38.036 38.000 0.045 0.000 1.060 318 I HN 0.713 nan 8.210 nan 0.000 0.418 319 D N 0.862 121.289 120.400 0.045 0.000 2.312 319 D HA -0.123 4.544 4.640 0.045 0.000 0.211 319 D C 1.527 177.854 176.300 0.045 0.000 0.964 319 D CA 0.899 54.925 54.000 0.044 0.000 0.877 319 D CB -0.211 40.612 40.800 0.038 0.000 0.924 319 D HN 0.357 nan 8.370 nan 0.000 0.515 320 D N 0.417 120.845 120.400 0.046 0.000 2.269 320 D HA -0.017 4.650 4.640 0.045 0.000 0.208 320 D C 0.905 177.238 176.300 0.054 0.000 0.963 320 D CA 0.252 54.280 54.000 0.047 0.000 0.864 320 D CB 0.361 41.189 40.800 0.047 0.000 0.936 320 D HN 0.303 nan 8.370 nan 0.000 0.505 321 I N 1.662 122.269 120.570 0.060 0.000 2.293 321 I HA 0.020 4.217 4.170 0.045 0.000 0.299 321 I C 1.897 178.053 176.117 0.065 0.000 1.153 321 I CA -0.161 61.179 61.300 0.067 0.000 1.302 321 I CB 0.608 38.655 38.000 0.079 0.000 1.460 321 I HN -0.076 nan 8.210 nan 0.000 0.552 322 Q N 4.770 124.609 119.800 0.064 0.000 2.230 322 Q HA -0.029 4.338 4.340 0.045 0.000 0.202 322 Q C 0.475 176.522 176.000 0.078 0.000 0.963 322 Q CA 1.213 57.054 55.803 0.064 0.000 0.866 322 Q CB -0.263 28.509 28.738 0.056 0.000 0.931 322 Q HN 0.736 nan 8.270 nan 0.000 0.452 323 N N -1.745 117.012 118.700 0.095 0.000 2.284 323 N HA 0.784 5.551 4.740 0.045 0.000 0.289 323 N C -1.211 174.347 175.510 0.079 0.000 1.179 323 N CA -0.470 52.661 53.050 0.134 0.000 0.774 323 N CB 2.201 40.820 38.487 0.220 0.000 1.548 323 N HN 0.308 nan 8.380 nan 0.000 0.473 324 M N 1.279 120.937 119.600 0.095 0.000 2.322 324 M HA 0.436 4.943 4.480 0.045 0.000 0.285 324 M C -1.998 174.320 176.300 0.030 0.000 1.119 324 M CA -0.578 54.645 55.300 -0.128 0.000 0.953 324 M CB 2.133 34.723 32.600 -0.016 0.000 1.701 324 M HN 0.747 nan 8.290 nan 0.000 0.479 325 W N 3.757 124.879 121.300 -0.296 0.000 3.213 325 W HA 0.818 5.503 4.660 0.042 0.000 0.318 325 W C -2.003 174.412 176.519 -0.175 0.000 1.248 325 W CA -1.038 56.211 57.345 -0.161 0.000 1.187 325 W CB 0.362 29.744 29.460 -0.131 0.000 1.403 325 W HN 0.688 nan 8.180 nan 0.000 0.556 326 I N 1.106 121.797 120.570 0.202 0.000 2.676 326 I HA 0.792 4.989 4.170 0.045 0.000 0.309 326 I C -0.410 175.908 176.117 0.335 0.000 0.990 326 I CA -1.341 60.079 61.300 0.201 0.000 1.168 326 I CB 1.980 40.088 38.000 0.180 0.000 1.343 326 I HN 0.776 nan 8.210 nan 0.000 0.482 327 R N 3.377 124.048 120.500 0.285 0.000 2.533 327 R HA 0.607 4.974 4.340 0.045 0.000 0.288 327 R C -1.043 175.370 176.300 0.189 0.000 1.039 327 R CA -0.524 55.721 56.100 0.241 0.000 0.909 327 R CB 1.753 32.220 30.300 0.280 0.000 1.195 327 R HN 0.909 nan 8.270 nan 0.000 0.438 328 K N 1.328 121.794 120.400 0.110 0.000 2.118 328 K HA 0.749 5.096 4.320 0.045 0.000 0.267 328 K C -0.377 176.304 176.600 0.135 0.000 0.991 328 K CA 0.016 56.360 56.287 0.095 0.000 0.916 328 K CB 1.098 33.617 32.500 0.032 0.000 1.041 328 K HN 0.815 nan 8.250 nan 0.000 0.455 329 R N 0.584 121.204 120.500 0.200 0.000 2.575 329 R HA 0.738 5.105 4.340 0.045 0.000 0.293 329 R C 0.244 176.630 176.300 0.144 0.000 0.983 329 R CA -0.277 55.941 56.100 0.197 0.000 0.887 329 R CB -0.183 30.311 30.300 0.324 0.000 1.184 329 R HN 1.434 nan 8.270 nan 0.000 0.445 330 K N 1.302 121.752 120.400 0.084 0.000 2.416 330 K HA 0.279 4.626 4.320 0.045 0.000 0.283 330 K C 0.535 177.130 176.600 -0.009 0.000 1.037 330 K CA 0.315 56.619 56.287 0.029 0.000 0.995 330 K CB 0.099 32.611 32.500 0.021 0.000 0.938 330 K HN 0.962 nan 8.250 nan 0.000 0.475 331 Y N 2.457 122.591 120.300 -0.277 0.000 2.153 331 Y HA -0.085 4.491 4.550 0.044 0.000 0.289 331 Y C 1.506 177.312 175.900 -0.157 0.000 1.127 331 Y CA 2.480 60.316 58.100 -0.440 0.000 1.131 331 Y CB 0.246 38.407 38.460 -0.498 0.000 0.995 331 Y HN 0.826 nan 8.280 nan 0.000 0.505 332 T N -3.411 110.973 114.554 -0.283 0.000 2.538 332 T HA 0.632 5.009 4.350 0.045 0.000 0.216 332 T C 0.926 175.551 174.700 -0.125 0.000 0.763 332 T CA -0.149 61.773 62.100 -0.297 0.000 1.313 332 T CB 0.441 69.062 68.868 -0.411 0.000 1.592 332 T HN 0.070 nan 8.240 nan 0.000 0.466 333 A N -0.144 122.615 122.820 -0.102 0.000 2.431 333 A HA 0.660 5.007 4.320 0.045 0.000 0.239 333 A C 0.822 178.385 177.584 -0.035 0.000 1.230 333 A CA -0.236 51.769 52.037 -0.053 0.000 0.928 333 A CB -0.869 18.102 19.000 -0.048 0.000 1.006 333 A HN 1.196 nan 8.150 nan 0.000 0.520 334 F N 1.395 121.324 119.950 -0.035 0.000 2.506 334 F HA 0.547 5.101 4.527 0.045 0.000 0.371 334 F C -2.269 173.544 175.800 0.022 0.000 1.078 334 F CA -2.523 55.478 58.000 0.001 0.000 1.195 334 F CB -0.504 38.509 39.000 0.022 0.000 1.099 334 F HN 0.162 nan 8.300 nan 0.000 0.548 335 P HA 0.180 nan 4.420 nan 0.000 0.238 335 P C -0.784 176.548 177.300 0.053 0.000 1.794 335 P CA -0.127 62.987 63.100 0.024 0.000 1.088 335 P CB 0.019 31.717 31.700 -0.004 0.000 1.923 336 D N 2.359 122.808 120.400 0.083 0.000 2.470 336 D HA 0.214 4.881 4.640 0.045 0.000 0.226 336 D C 0.439 176.837 176.300 0.163 0.000 1.196 336 D CA 0.211 54.286 54.000 0.126 0.000 0.979 336 D CB 0.813 41.687 40.800 0.122 0.000 1.059 336 D HN 0.238 nan 8.370 nan 0.000 0.515 337 A N 3.097 126.032 122.820 0.192 0.000 2.322 337 A HA 0.306 4.653 4.320 0.045 0.000 0.269 337 A C -0.783 177.116 177.584 0.524 0.000 1.094 337 A CA -0.353 51.863 52.037 0.298 0.000 0.807 337 A CB 0.656 19.772 19.000 0.194 0.000 1.047 337 A HN 0.537 nan 8.150 nan 0.000 0.487 338 Y N 0.322 120.826 120.300 0.340 0.000 2.376 338 Y HA 0.555 5.138 4.550 0.056 0.000 0.340 338 Y C -0.023 175.856 175.900 -0.035 0.000 0.965 338 Y CA -0.203 57.986 58.100 0.147 0.000 1.078 338 Y CB 1.331 39.795 38.460 0.007 0.000 1.193 338 Y HN 0.757 nan 8.280 nan 0.000 0.452 339 K N 7.170 126.930 120.400 -1.067 0.000 2.521 339 K HA 0.534 4.881 4.320 0.045 0.000 0.248 339 K C -3.378 172.579 176.600 -1.071 0.000 0.978 339 K CA -2.012 53.578 56.287 -1.161 0.000 0.947 339 K CB 0.430 31.988 32.500 -1.570 0.000 1.165 339 K HN 0.531 nan 8.250 nan 0.000 0.445 340 P HA 0.134 nan 4.420 nan 0.000 0.276 340 P C -0.028 177.131 177.300 -0.236 0.000 1.243 340 P CA 0.044 62.916 63.100 -0.381 0.000 0.768 340 P CB 1.621 33.303 31.700 -0.030 0.000 0.856 341 E N 3.261 123.365 120.200 -0.162 0.000 2.112 341 E HA -0.083 4.294 4.350 0.045 0.000 0.190 341 E C 0.415 176.988 176.600 -0.044 0.000 0.979 341 E CA 0.513 56.847 56.400 -0.110 0.000 0.814 341 E CB 0.272 29.921 29.700 -0.084 0.000 0.762 341 E HN 0.507 nan 8.360 nan 0.000 0.460 342 N N -0.406 118.289 118.700 -0.007 0.000 3.171 342 N HA 0.110 4.877 4.740 0.045 0.000 0.239 342 N C -1.888 173.654 175.510 0.055 0.000 1.275 342 N CA -0.510 52.557 53.050 0.029 0.000 0.920 342 N CB 1.367 39.877 38.487 0.039 0.000 1.554 342 N HN 0.107 nan 8.380 nan 0.000 0.504 343 I N 0.691 121.305 120.570 0.073 0.000 2.534 343 I HA 0.498 4.695 4.170 0.045 0.000 0.288 343 I C -1.366 174.793 176.117 0.071 0.000 1.077 343 I CA -0.532 60.823 61.300 0.091 0.000 1.051 343 I CB 1.441 39.526 38.000 0.142 0.000 1.234 343 I HN 0.375 nan 8.210 nan 0.000 0.425 344 K N 7.926 128.362 120.400 0.061 0.000 2.206 344 K HA 0.581 4.928 4.320 0.045 0.000 0.264 344 K C -1.086 175.510 176.600 -0.008 0.000 0.967 344 K CA -0.822 55.461 56.287 -0.006 0.000 0.844 344 K CB 1.988 34.451 32.500 -0.062 0.000 1.099 344 K HN 0.456 nan 8.250 nan 0.000 0.441 345 I N 4.409 124.964 120.570 -0.026 0.000 2.377 345 I HA 0.376 4.573 4.170 0.045 0.000 0.293 345 I C 0.014 176.083 176.117 -0.079 0.000 0.987 345 I CA -0.650 60.631 61.300 -0.032 0.000 1.185 345 I CB 1.158 39.185 38.000 0.045 0.000 1.341 345 I HN 0.531 nan 8.210 nan 0.000 0.455 346 I N 5.023 125.528 120.570 -0.109 0.000 2.406 346 I HA 0.558 4.755 4.170 0.045 0.000 0.290 346 I C -0.120 175.945 176.117 -0.087 0.000 0.999 346 I CA -0.600 60.627 61.300 -0.121 0.000 1.124 346 I CB 2.080 39.973 38.000 -0.179 0.000 1.289 346 I HN 0.646 nan 8.210 nan 0.000 0.441 347 A N 5.372 128.162 122.820 -0.050 0.000 2.410 347 A HA 0.541 4.888 4.320 0.045 0.000 0.289 347 A C -0.224 177.354 177.584 -0.011 0.000 1.200 347 A CA -0.464 51.558 52.037 -0.024 0.000 0.751 347 A CB 0.433 19.436 19.000 0.006 0.000 1.161 347 A HN 0.801 nan 8.150 nan 0.000 0.459 348 N N 1.578 120.271 118.700 -0.011 0.000 2.663 348 N HA -0.184 4.583 4.740 0.045 0.000 0.263 348 N C 1.036 176.558 175.510 0.021 0.000 1.109 348 N CA 1.908 54.967 53.050 0.014 0.000 0.701 348 N CB -1.073 37.432 38.487 0.029 0.000 0.879 348 N HN 2.141 nan 8.380 nan 0.000 0.550 349 G N -1.983 106.821 108.800 0.006 0.000 2.205 349 G HA2 -0.277 3.710 3.960 0.045 0.000 0.269 349 G HA3 -0.277 3.710 3.960 0.045 0.000 0.269 349 G C 0.210 175.090 174.900 -0.034 0.000 0.977 349 G CA 1.763 46.863 45.100 0.001 0.000 0.652 349 G HN 1.140 nan 8.290 nan 0.000 0.539 350 K N 0.370 120.757 120.400 -0.021 0.000 2.413 350 K HA 0.813 5.160 4.320 0.045 0.000 0.257 350 K C 0.234 176.818 176.600 -0.026 0.000 0.946 350 K CA -0.057 56.228 56.287 -0.002 0.000 0.823 350 K CB 1.827 34.342 32.500 0.025 0.000 1.109 350 K HN 1.033 nan 8.250 nan 0.000 0.427 351 V N 2.330 122.216 119.914 -0.047 0.000 2.694 351 V HA 0.098 4.245 4.120 0.045 0.000 0.306 351 V C 1.448 177.514 176.094 -0.047 0.000 1.054 351 V CA 0.837 63.047 62.300 -0.150 0.000 1.161 351 V CB 1.083 32.624 31.823 -0.470 0.000 0.916 351 V HN 1.060 nan 8.190 nan 0.000 0.490 352 V N 2.001 121.884 119.914 -0.052 0.000 3.392 352 V HA 0.499 4.646 4.120 0.045 0.000 0.294 352 V C -0.147 175.960 176.094 0.022 0.000 1.561 352 V CA -0.120 62.187 62.300 0.011 0.000 1.056 352 V CB 0.697 32.533 31.823 0.022 0.000 0.882 352 V HN 0.498 nan 8.190 nan 0.000 0.440 353 V N 0.826 120.733 119.914 -0.012 0.000 2.852 353 V HA 0.597 4.744 4.120 0.045 0.000 0.300 353 V C -1.575 174.507 176.094 -0.021 0.000 1.205 353 V CA 0.058 62.369 62.300 0.019 0.000 0.940 353 V CB 2.081 33.936 31.823 0.054 0.000 1.047 353 V HN 0.321 nan 8.190 nan 0.000 0.429 354 D N 3.018 123.428 120.400 0.017 0.000 2.997 354 D HA 0.281 4.948 4.640 0.045 0.000 0.362 354 D C 0.294 176.627 176.300 0.056 0.000 1.298 354 D CA -0.020 53.987 54.000 0.012 0.000 0.756 354 D CB 0.756 41.576 40.800 0.032 0.000 1.216 354 D HN 0.720 nan 8.370 nan 0.000 0.496 355 K N 1.230 121.666 120.400 0.060 0.000 2.402 355 K HA 0.183 4.530 4.320 0.045 0.000 0.285 355 K C 0.192 176.826 176.600 0.057 0.000 1.054 355 K CA -0.199 56.127 56.287 0.064 0.000 1.001 355 K CB 0.094 32.639 32.500 0.075 0.000 0.946 355 K HN 0.194 nan 8.250 nan 0.000 0.473 356 D N 1.725 122.155 120.400 0.049 0.000 2.362 356 D HA 0.410 5.077 4.640 0.045 0.000 0.242 356 D C 0.849 177.163 176.300 0.023 0.000 1.132 356 D CA -0.032 53.988 54.000 0.033 0.000 0.907 356 D CB 1.150 41.967 40.800 0.028 0.000 1.195 356 D HN 0.540 nan 8.370 nan 0.000 0.429 357 I N 0.367 120.937 120.570 -0.000 0.000 3.626 357 I HA -0.041 4.156 4.170 0.045 0.000 0.256 357 I C 0.799 176.884 176.117 -0.052 0.000 1.105 357 I CA -0.382 60.910 61.300 -0.013 0.000 1.656 357 I CB 0.132 38.127 38.000 -0.009 0.000 1.672 357 I HN 0.240 nan 8.210 nan 0.000 0.421 358 N N 1.312 119.946 118.700 -0.111 0.000 2.678 358 N HA -0.196 4.571 4.740 0.045 0.000 0.250 358 N C 0.043 175.447 175.510 -0.176 0.000 1.136 358 N CA 1.425 54.374 53.050 -0.167 0.000 0.757 358 N CB -1.160 37.265 38.487 -0.104 0.000 1.135 358 N HN 0.676 nan 8.380 nan 0.000 0.565 359 E N -0.297 119.822 120.200 -0.134 0.000 2.280 359 E HA 0.434 4.810 4.350 0.045 0.000 0.264 359 E C -0.342 176.171 176.600 -0.144 0.000 1.064 359 E CA -0.334 56.029 56.400 -0.063 0.000 0.900 359 E CB 0.491 30.202 29.700 0.018 0.000 1.123 359 E HN 0.325 nan 8.360 nan 0.000 0.418 360 W N -0.202 121.086 121.300 -0.020 0.000 2.365 360 W HA 0.556 5.215 4.660 -0.001 0.000 0.316 360 W C 0.087 176.614 176.519 0.013 0.000 1.164 360 W CA -0.302 57.032 57.345 -0.019 0.000 1.204 360 W CB 1.031 30.485 29.460 -0.010 0.000 1.213 360 W HN 0.419 nan 8.180 nan 0.000 0.539 361 I N 4.130 124.878 120.570 0.297 0.000 2.382 361 I HA 0.313 4.510 4.170 0.045 0.000 0.286 361 I C 0.021 176.286 176.117 0.247 0.000 1.002 361 I CA -0.657 60.781 61.300 0.231 0.000 1.135 361 I CB 0.873 38.998 38.000 0.209 0.000 1.288 361 I HN 0.366 nan 8.210 nan 0.000 0.448 362 S N 3.859 119.661 115.700 0.170 0.000 2.638 362 S HA 0.963 5.460 4.470 0.045 0.000 0.302 362 S C 0.187 174.833 174.600 0.076 0.000 1.096 362 S CA -0.075 58.199 58.200 0.123 0.000 0.953 362 S CB 2.198 65.444 63.200 0.077 0.000 1.107 362 S HN 1.158 nan 8.310 nan 0.000 0.503 363 G N 2.039 110.873 108.800 0.056 0.000 2.512 363 G HA2 -0.240 3.747 3.960 0.045 0.000 0.254 363 G HA3 -0.240 3.747 3.960 0.045 0.000 0.254 363 G C -0.286 174.638 174.900 0.040 0.000 1.199 363 G CA 0.226 45.348 45.100 0.036 0.000 0.941 363 G HN 0.877 nan 8.290 nan 0.000 0.569 364 N N 1.164 119.879 118.700 0.026 0.000 2.321 364 N HA 0.425 5.192 4.740 0.045 0.000 0.242 364 N C 0.374 175.890 175.510 0.010 0.000 1.141 364 N CA 0.581 53.645 53.050 0.023 0.000 0.864 364 N CB 0.778 39.269 38.487 0.007 0.000 1.100 364 N HN 0.623 nan 8.380 nan 0.000 0.510 365 S N -0.066 115.648 115.700 0.024 0.000 2.559 365 S HA 0.066 4.563 4.470 0.045 0.000 0.282 365 S C 0.484 175.094 174.600 0.016 0.000 1.336 365 S CA 0.224 58.434 58.200 0.017 0.000 1.037 365 S CB 0.465 63.691 63.200 0.043 0.000 0.853 365 S HN 0.193 nan 8.310 nan 0.000 0.523 366 T N 1.932 116.474 114.554 -0.019 0.000 3.150 366 T HA 0.414 4.791 4.350 0.045 0.000 0.383 366 T C 0.002 174.704 174.700 0.004 0.000 1.313 366 T CA -0.285 61.795 62.100 -0.033 0.000 1.235 366 T CB -0.449 68.289 68.868 -0.215 0.000 1.088 366 T HN 0.627 nan 8.240 nan 0.000 0.556 367 Y N 1.603 121.956 120.300 0.088 0.000 2.632 367 Y HA 0.373 4.950 4.550 0.045 0.000 0.329 367 Y C 0.508 176.503 175.900 0.158 0.000 1.174 367 Y CA -1.058 57.106 58.100 0.106 0.000 1.469 367 Y CB -0.360 38.174 38.460 0.124 0.000 1.242 367 Y HN 0.620 nan 8.280 nan 0.000 0.540 368 N N 2.703 121.475 118.700 0.120 0.000 2.479 368 N HA 0.539 5.306 4.740 0.045 0.000 0.285 368 N C 0.971 176.564 175.510 0.138 0.000 1.075 368 N CA 0.024 53.169 53.050 0.158 0.000 0.967 368 N CB 1.496 40.042 38.487 0.098 0.000 1.137 368 N HN 0.818 nan 8.380 nan 0.000 0.472 369 I N -2.337 118.325 120.570 0.154 0.000 4.227 369 I HA 0.411 4.608 4.170 0.045 0.000 0.334 369 I C 0.267 176.452 176.117 0.114 0.000 1.341 369 I CA 0.211 61.589 61.300 0.130 0.000 1.123 369 I CB 0.344 38.437 38.000 0.154 0.000 1.097 369 I HN 0.251 nan 8.210 nan 0.000 0.399 370 K N 0.000 120.469 120.400 0.115 0.000 2.780 370 K HA 0.000 4.347 4.320 0.045 0.000 0.191 370 K CA 0.000 56.345 56.287 0.097 0.000 0.838 370 K CB 0.000 32.557 32.500 0.095 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543