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 1s9c_1_D DATA FIRST_RESID 9 DATA SEQUENCE GAIGQKLPPF SYAYTELEAI MYALGVGASI KDPKDLKFIY EGSSDFSCLP DATA SEQUENCE TFGVIIGQKS MMXXXLAEIP XXXXNFAKVL HGEQYLELYK PLPRAGKLKC DATA SEQUENCE EAVVADVLXX XXXVVIIMDV YSYSEKELIC HNQFSLFLXX XXXXXXKRTS DATA SEQUENCE DKVKVAVAIP NRPPDAVLTD TTSLNQAALY RLSGDWNPLH IDPNFASLAG DATA SEQUENCE FDKPILHGLC TFGFSARRVL QQFADNDVSR FKAVKARFAK PVYPGQTLQT DATA SEQUENCE EMWKEGNRIH FQTKVQETGD IVISNAYVDL A 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G C 0.000 174.908 174.900 0.013 0.000 0.946 9 G CA 0.000 45.106 45.100 0.011 0.000 0.502 10 A N 0.985 123.813 122.820 0.014 0.000 3.168 10 A HA 0.644 4.964 4.320 -0.000 0.000 0.260 10 A C 0.563 178.162 177.584 0.025 0.000 1.598 10 A CA -0.237 51.810 52.037 0.017 0.000 1.285 10 A CB -0.651 18.357 19.000 0.013 0.000 1.149 10 A HN 0.460 nan 8.150 nan 0.000 0.630 11 I N 0.327 120.912 120.570 0.026 0.000 3.478 11 I HA 0.394 4.564 4.170 -0.000 0.000 0.347 11 I C 1.207 177.346 176.117 0.037 0.000 1.443 11 I CA 0.491 61.811 61.300 0.033 0.000 1.097 11 I CB 0.492 38.510 38.000 0.029 0.000 1.598 11 I HN 0.511 nan 8.210 nan 0.000 0.474 12 G N -0.301 108.523 108.800 0.040 0.000 4.362 12 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.220 12 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.220 12 G C 0.038 174.964 174.900 0.044 0.000 0.795 12 G CA -0.607 44.520 45.100 0.044 0.000 0.920 12 G HN 0.143 nan 8.290 nan 0.000 0.715 13 Q N 1.521 121.344 119.800 0.039 0.000 2.330 13 Q HA 0.235 4.575 4.340 -0.000 0.000 0.279 13 Q C 0.082 176.110 176.000 0.047 0.000 1.024 13 Q CA 0.629 56.453 55.803 0.035 0.000 0.900 13 Q CB 0.945 29.698 28.738 0.025 0.000 1.221 13 Q HN 0.435 nan 8.270 nan 0.000 0.396 14 K N 2.412 122.840 120.400 0.046 0.000 2.174 14 K HA 0.446 4.766 4.320 -0.000 0.000 0.275 14 K C -0.006 176.629 176.600 0.058 0.000 1.015 14 K CA -0.408 55.916 56.287 0.062 0.000 0.933 14 K CB 0.923 33.456 32.500 0.054 0.000 1.025 14 K HN 0.381 nan 8.250 nan 0.000 0.463 15 L N 3.254 124.524 121.223 0.078 0.000 2.375 15 L HA 0.388 4.728 4.340 -0.000 0.000 0.268 15 L C -2.089 174.838 176.870 0.095 0.000 1.058 15 L CA -2.531 52.350 54.840 0.069 0.000 0.803 15 L CB 0.862 42.961 42.059 0.066 0.000 1.212 15 L HN 0.343 nan 8.230 nan 0.000 0.451 16 P HA 0.029 nan 4.420 nan 0.000 0.261 16 P C -2.351 175.061 177.300 0.186 0.000 1.183 16 P CA -0.511 62.648 63.100 0.098 0.000 0.761 16 P CB -0.282 31.457 31.700 0.066 0.000 0.785 17 P HA 0.195 nan 4.420 nan 0.000 0.274 17 P C -0.959 176.494 177.300 0.255 0.000 1.231 17 P CA 0.046 63.249 63.100 0.171 0.000 0.790 17 P CB 0.509 32.251 31.700 0.070 0.000 0.951 18 F N -1.271 118.727 119.950 0.080 0.000 2.692 18 F HA 0.756 5.283 4.527 -0.000 0.000 0.320 18 F C -0.781 175.087 175.800 0.115 0.000 1.123 18 F CA -1.288 56.761 58.000 0.083 0.000 0.961 18 F CB 0.931 39.978 39.000 0.078 0.000 1.383 18 F HN 0.405 nan 8.300 nan 0.000 0.483 19 S N -0.034 115.786 115.700 0.199 0.000 2.599 19 S HA 0.744 5.214 4.470 -0.000 0.000 0.287 19 S C -2.022 172.758 174.600 0.301 0.000 1.105 19 S CA -0.645 57.618 58.200 0.105 0.000 0.899 19 S CB 2.040 65.288 63.200 0.080 0.000 1.100 19 S HN 0.975 nan 8.310 nan 0.000 0.482 20 Y N 0.538 120.917 120.300 0.131 0.000 2.406 20 Y HA 0.682 5.232 4.550 -0.000 0.000 0.340 20 Y C -0.700 175.313 175.900 0.188 0.000 0.975 20 Y CA -0.409 57.812 58.100 0.202 0.000 1.056 20 Y CB 1.768 40.365 38.460 0.229 0.000 1.210 20 Y HN 1.206 nan 8.280 nan 0.000 0.448 21 A N 5.451 128.094 122.820 -0.294 0.000 2.414 21 A HA 0.817 5.137 4.320 -0.000 0.000 0.306 21 A C -2.092 175.406 177.584 -0.145 0.000 1.054 21 A CA -0.530 51.423 52.037 -0.140 0.000 0.724 21 A CB 1.020 19.956 19.000 -0.108 0.000 1.267 21 A HN 0.908 nan 8.150 nan 0.000 0.418 22 Y N -1.015 119.286 120.300 0.002 0.000 2.670 22 Y HA 0.847 5.397 4.550 -0.000 0.000 0.334 22 Y C -0.112 175.839 175.900 0.086 0.000 1.185 22 Y CA -0.397 57.754 58.100 0.085 0.000 1.053 22 Y CB 0.912 39.596 38.460 0.373 0.000 1.298 22 Y HN 0.947 nan 8.280 nan 0.000 0.459 23 T N -2.647 112.065 114.554 0.263 0.000 2.858 23 T HA 0.374 4.724 4.350 -0.000 0.000 0.285 23 T C 0.193 175.025 174.700 0.220 0.000 1.052 23 T CA -0.509 61.672 62.100 0.136 0.000 1.009 23 T CB 1.696 70.593 68.868 0.049 0.000 1.241 23 T HN 0.652 nan 8.240 nan 0.000 0.542 24 E N -0.118 120.138 120.200 0.094 0.000 2.171 24 E HA -0.056 4.294 4.350 -0.000 0.000 0.197 24 E C 1.771 178.419 176.600 0.081 0.000 0.997 24 E CA 1.021 57.459 56.400 0.064 0.000 0.810 24 E CB -0.502 29.026 29.700 -0.286 0.000 0.738 24 E HN 0.524 nan 8.360 nan 0.000 0.467 25 L N 1.304 122.561 121.223 0.057 0.000 1.944 25 L HA -0.253 4.087 4.340 -0.000 0.000 0.218 25 L C 1.748 178.672 176.870 0.091 0.000 1.075 25 L CA 2.050 56.930 54.840 0.067 0.000 0.767 25 L CB -0.607 41.490 42.059 0.063 0.000 0.890 25 L HN -0.061 nan 8.230 nan 0.000 0.434 26 E N 0.233 120.511 120.200 0.130 0.000 2.171 26 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 26 E C 2.124 178.724 176.600 -0.000 0.000 0.997 26 E CA 1.545 58.042 56.400 0.162 0.000 0.810 26 E CB -0.734 29.164 29.700 0.330 0.000 0.738 26 E HN 0.680 nan 8.360 nan 0.000 0.467 27 A N 0.597 123.305 122.820 -0.186 0.000 1.841 27 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 27 A C 2.290 179.824 177.584 -0.082 0.000 1.195 27 A CA 1.394 53.146 52.037 -0.475 0.000 0.611 27 A CB -0.720 18.110 19.000 -0.283 0.000 0.835 27 A HN 0.210 nan 8.150 nan 0.000 0.443 28 I N -0.927 119.697 120.570 0.091 0.000 2.208 28 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 28 I C 2.746 178.910 176.117 0.078 0.000 1.097 28 I CA 1.823 63.205 61.300 0.136 0.000 1.363 28 I CB -0.289 37.812 38.000 0.169 0.000 1.051 28 I HN 0.416 nan 8.210 nan 0.000 0.413 29 M N -0.408 119.236 119.600 0.073 0.000 2.108 29 M HA -0.285 4.195 4.480 -0.000 0.000 0.261 29 M C 2.450 178.782 176.300 0.052 0.000 1.066 29 M CA 1.980 57.314 55.300 0.057 0.000 1.107 29 M CB -0.275 32.366 32.600 0.069 0.000 1.356 29 M HN 0.257 nan 8.290 nan 0.000 0.406 30 Y N 0.382 120.665 120.300 -0.029 0.000 2.163 30 Y HA -0.184 4.366 4.550 -0.000 0.000 0.288 30 Y C 2.213 178.094 175.900 -0.031 0.000 1.136 30 Y CA 1.797 59.893 58.100 -0.006 0.000 1.147 30 Y CB -0.657 37.869 38.460 0.110 0.000 0.987 30 Y HN 0.252 nan 8.280 nan 0.000 0.509 31 A N 0.595 123.381 122.820 -0.056 0.000 1.908 31 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 31 A C 2.353 179.798 177.584 -0.231 0.000 1.181 31 A CA 2.038 53.961 52.037 -0.190 0.000 0.627 31 A CB -1.222 17.750 19.000 -0.047 0.000 0.818 31 A HN 0.579 nan 8.150 nan 0.000 0.445 32 L N -0.925 120.227 121.223 -0.119 0.000 2.017 32 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 32 L C 2.779 179.562 176.870 -0.145 0.000 1.073 32 L CA 1.202 55.981 54.840 -0.102 0.000 0.745 32 L CB -0.852 41.188 42.059 -0.032 0.000 0.894 32 L HN 0.504 nan 8.230 nan 0.000 0.432 33 G N -1.353 107.369 108.800 -0.131 0.000 2.535 33 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 33 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 33 G C 1.271 176.085 174.900 -0.143 0.000 1.122 33 G CA 0.450 45.511 45.100 -0.065 0.000 0.769 33 G HN 0.249 nan 8.290 nan 0.000 0.549 34 V N -0.516 119.136 119.914 -0.437 0.000 3.483 34 V HA 0.496 4.616 4.120 -0.000 0.000 0.301 34 V C 1.654 176.980 176.094 -1.279 0.000 1.389 34 V CA 1.181 63.038 62.300 -0.738 0.000 1.101 34 V CB 0.235 31.515 31.823 -0.906 0.000 0.971 34 V HN 0.636 nan 8.190 nan 0.000 0.434 35 G N 0.250 108.518 108.800 -0.887 0.000 2.352 35 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.204 35 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.204 35 G C 0.575 175.245 174.900 -0.382 0.000 1.004 35 G CA 0.001 44.585 45.100 -0.860 0.000 0.648 35 G HN 1.187 nan 8.290 nan 0.000 0.491 36 A N 0.257 122.881 122.820 -0.326 0.000 2.561 36 A HA 0.570 4.890 4.320 -0.000 0.000 0.234 36 A C 0.696 178.241 177.584 -0.066 0.000 1.055 36 A CA 1.791 53.745 52.037 -0.139 0.000 0.756 36 A CB 0.349 19.310 19.000 -0.065 0.000 0.986 36 A HN 1.908 nan 8.150 nan 0.000 0.505 37 S N 1.193 116.882 115.700 -0.017 0.000 2.548 37 S HA 0.440 4.910 4.470 -0.000 0.000 0.276 37 S C 0.526 175.132 174.600 0.011 0.000 1.129 37 S CA -0.174 58.024 58.200 -0.004 0.000 0.931 37 S CB 0.876 64.073 63.200 -0.004 0.000 1.068 37 S HN 1.249 nan 8.310 nan 0.000 0.480 38 I N 2.404 122.979 120.570 0.008 0.000 3.334 38 I HA 0.180 4.350 4.170 -0.000 0.000 0.282 38 I C 1.804 177.918 176.117 -0.004 0.000 1.313 38 I CA 0.567 61.869 61.300 0.003 0.000 1.396 38 I CB -0.201 37.793 38.000 -0.010 0.000 1.054 38 I HN 0.627 nan 8.210 nan 0.000 0.495 39 K N 1.543 121.942 120.400 -0.002 0.000 2.209 39 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 39 K C 0.410 177.007 176.600 -0.005 0.000 1.048 39 K CA 1.088 57.373 56.287 -0.004 0.000 0.940 39 K CB 0.052 32.552 32.500 -0.001 0.000 0.729 39 K HN 0.410 nan 8.250 nan 0.000 0.451 40 D N 0.058 120.458 120.400 -0.001 0.000 2.392 40 D HA 0.152 4.792 4.640 -0.000 0.000 0.228 40 D C -2.080 174.219 176.300 -0.003 0.000 1.074 40 D CA -2.688 51.311 54.000 -0.001 0.000 0.838 40 D CB 1.838 42.641 40.800 0.005 0.000 1.067 40 D HN -0.142 nan 8.370 nan 0.000 0.511 41 P HA -0.172 nan 4.420 nan 0.000 0.217 41 P C 0.895 178.181 177.300 -0.024 0.000 1.151 41 P CA 1.453 64.543 63.100 -0.016 0.000 0.849 41 P CB 0.267 31.957 31.700 -0.018 0.000 0.787 42 K N -0.969 119.416 120.400 -0.025 0.000 2.280 42 K HA -0.138 4.182 4.320 -0.000 0.000 0.202 42 K C 1.150 177.707 176.600 -0.071 0.000 1.047 42 K CA 1.123 57.382 56.287 -0.047 0.000 0.942 42 K CB -0.445 32.040 32.500 -0.024 0.000 0.739 42 K HN 0.165 nan 8.250 nan 0.000 0.457 43 D N 0.652 121.050 120.400 -0.003 0.000 2.347 43 D HA -0.053 4.587 4.640 -0.000 0.000 0.213 43 D C 1.469 177.774 176.300 0.007 0.000 0.985 43 D CA 0.216 54.258 54.000 0.070 0.000 0.879 43 D CB 0.086 40.954 40.800 0.113 0.000 0.919 43 D HN -0.009 nan 8.370 nan 0.000 0.526 44 L N 1.210 122.420 121.223 -0.022 0.000 2.187 44 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 44 L C 2.011 178.886 176.870 0.008 0.000 1.100 44 L CA 1.561 56.421 54.840 0.032 0.000 0.765 44 L CB -0.319 41.764 42.059 0.040 0.000 0.904 44 L HN -0.109 nan 8.230 nan 0.000 0.437 45 K N -1.363 118.898 120.400 -0.231 0.000 2.211 45 K HA -0.202 4.118 4.320 -0.000 0.000 0.204 45 K C 1.374 177.624 176.600 -0.584 0.000 1.047 45 K CA 1.760 57.765 56.287 -0.470 0.000 0.935 45 K CB -0.135 31.864 32.500 -0.835 0.000 0.728 45 K HN 0.369 nan 8.250 nan 0.000 0.452 46 F N -0.556 119.350 119.950 -0.075 0.000 2.720 46 F HA 0.247 4.774 4.527 -0.000 0.000 0.301 46 F C 1.475 177.304 175.800 0.048 0.000 1.103 46 F CA -0.135 57.770 58.000 -0.158 0.000 1.291 46 F CB 0.323 39.228 39.000 -0.158 0.000 1.086 46 F HN -0.082 nan 8.300 nan 0.000 0.592 47 I N -1.920 118.816 120.570 0.277 0.000 3.790 47 I HA 0.001 4.171 4.170 -0.000 0.000 0.305 47 I C -0.320 176.003 176.117 0.344 0.000 1.253 47 I CA 0.277 61.737 61.300 0.267 0.000 1.355 47 I CB 0.339 38.436 38.000 0.162 0.000 1.137 47 I HN -0.107 nan 8.210 nan 0.000 0.435 48 Y N 3.997 124.418 120.300 0.202 0.000 2.356 48 Y HA 0.198 4.748 4.550 -0.000 0.000 0.334 48 Y C 1.373 177.313 175.900 0.067 0.000 0.958 48 Y CA -1.926 56.235 58.100 0.102 0.000 1.196 48 Y CB 0.614 39.104 38.460 0.050 0.000 1.137 48 Y HN 0.120 nan 8.280 nan 0.000 0.485 49 E N 2.925 122.868 120.200 -0.428 0.000 2.204 49 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 49 E C 1.553 177.612 176.600 -0.902 0.000 0.990 49 E CA 1.291 57.050 56.400 -1.067 0.000 0.821 49 E CB -0.640 28.567 29.700 -0.822 0.000 0.750 49 E HN 0.892 nan 8.360 nan 0.000 0.477 50 G N 1.051 108.963 108.800 -1.481 0.000 2.484 50 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 50 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 50 G C 0.869 175.266 174.900 -0.838 0.000 1.130 50 G CA 0.427 44.709 45.100 -1.363 0.000 0.784 50 G HN 0.336 nan 8.290 nan 0.000 0.543 51 S N 0.497 115.778 115.700 -0.697 0.000 2.546 51 S HA 0.164 4.634 4.470 -0.000 0.000 0.290 51 S C 2.004 176.564 174.600 -0.066 0.000 1.290 51 S CA 0.470 58.604 58.200 -0.110 0.000 1.069 51 S CB 0.724 63.968 63.200 0.073 0.000 0.846 51 S HN 0.470 nan 8.310 nan 0.000 0.495 52 S N 2.847 118.528 115.700 -0.031 0.000 2.474 52 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 52 S C 1.137 175.736 174.600 -0.001 0.000 0.997 52 S CA 0.968 59.156 58.200 -0.019 0.000 0.949 52 S CB -0.133 63.059 63.200 -0.013 0.000 0.766 52 S HN 0.778 nan 8.310 nan 0.000 0.517 53 D N 0.227 120.621 120.400 -0.010 0.000 2.350 53 D HA 0.191 4.831 4.640 -0.000 0.000 0.213 53 D C -0.018 176.242 176.300 -0.066 0.000 1.031 53 D CA -0.806 53.165 54.000 -0.047 0.000 0.861 53 D CB -0.380 40.365 40.800 -0.092 0.000 0.926 53 D HN 0.384 nan 8.370 nan 0.000 0.520 54 F N 1.712 121.579 119.950 -0.138 0.000 2.500 54 F HA -0.070 4.457 4.527 -0.000 0.000 0.409 54 F C 0.021 175.777 175.800 -0.073 0.000 0.982 54 F CA 0.585 58.507 58.000 -0.129 0.000 1.163 54 F CB 0.262 39.185 39.000 -0.129 0.000 0.942 54 F HN -0.260 nan 8.300 nan 0.000 0.535 55 S N 4.781 119.930 115.700 -0.919 0.000 2.627 55 S HA 0.482 4.952 4.470 -0.000 0.000 0.283 55 S C -1.167 173.049 174.600 -0.641 0.000 1.127 55 S CA -0.907 56.969 58.200 -0.539 0.000 0.863 55 S CB 1.608 64.701 63.200 -0.180 0.000 1.121 55 S HN 0.872 nan 8.310 nan 0.000 0.479 56 C N 2.578 121.701 119.300 -0.296 0.000 2.350 56 C HA 0.618 5.078 4.460 -0.000 0.000 0.348 56 C C 0.015 174.912 174.990 -0.154 0.000 1.260 56 C CA -0.787 58.086 59.018 -0.242 0.000 1.966 56 C CB -1.132 26.521 27.740 -0.145 0.000 2.380 56 C HN 0.812 nan 8.230 nan 0.000 0.535 57 L N 7.593 128.695 121.223 -0.202 0.000 2.453 57 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 57 L C -1.181 175.536 176.870 -0.254 0.000 1.182 57 L CA -0.948 53.709 54.840 -0.305 0.000 0.858 57 L CB 0.774 42.641 42.059 -0.320 0.000 1.120 57 L HN 0.593 nan 8.230 nan 0.000 0.474 58 P HA -0.212 nan 4.420 nan 0.000 0.216 58 P C 1.401 178.490 177.300 -0.352 0.000 1.157 58 P CA 1.632 64.448 63.100 -0.474 0.000 0.880 58 P CB -0.022 31.011 31.700 -1.111 0.000 0.791 59 T N -4.279 110.054 114.554 -0.368 0.000 3.139 59 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 59 T C 1.411 175.986 174.700 -0.209 0.000 1.164 59 T CA 0.242 62.261 62.100 -0.135 0.000 1.075 59 T CB -1.388 67.498 68.868 0.031 0.000 0.904 59 T HN -0.032 nan 8.240 nan 0.000 0.540 60 F N 2.716 122.354 119.950 -0.520 0.000 2.408 60 F HA 0.205 4.732 4.527 -0.000 0.000 0.300 60 F C 2.141 177.617 175.800 -0.541 0.000 1.090 60 F CA 0.239 57.724 58.000 -0.858 0.000 1.427 60 F CB -0.762 37.839 39.000 -0.664 0.000 1.070 60 F HN 0.260 nan 8.300 nan 0.000 0.549 61 G N -0.178 108.407 108.800 -0.358 0.000 2.470 61 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 61 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 61 G C 1.705 176.405 174.900 -0.334 0.000 1.121 61 G CA 1.038 45.947 45.100 -0.319 0.000 0.766 61 G HN 0.337 nan 8.290 nan 0.000 0.553 62 V N 0.823 120.563 119.914 -0.291 0.000 2.515 62 V HA -0.085 4.035 4.120 -0.000 0.000 0.250 62 V C 2.633 178.601 176.094 -0.210 0.000 1.058 62 V CA 1.124 63.316 62.300 -0.179 0.000 1.064 62 V CB -0.230 31.559 31.823 -0.057 0.000 0.675 62 V HN 0.410 nan 8.190 nan 0.000 0.461 63 I N -0.675 119.578 120.570 -0.528 0.000 2.500 63 I HA -0.149 4.021 4.170 -0.000 0.000 0.252 63 I C 2.213 177.841 176.117 -0.814 0.000 1.142 63 I CA 1.300 62.218 61.300 -0.636 0.000 1.451 63 I CB -0.092 37.364 38.000 -0.905 0.000 1.093 63 I HN 0.246 nan 8.210 nan 0.000 0.430 64 I N 0.675 120.683 120.570 -0.936 0.000 2.179 64 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 64 I C 2.321 178.270 176.117 -0.280 0.000 1.088 64 I CA 1.803 62.604 61.300 -0.831 0.000 1.357 64 I CB -0.593 37.140 38.000 -0.445 0.000 1.051 64 I HN 0.235 nan 8.210 nan 0.000 0.409 65 G N -0.836 107.930 108.800 -0.055 0.000 3.042 65 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.212 65 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.212 65 G C 1.382 176.432 174.900 0.250 0.000 1.166 65 G CA -0.166 45.079 45.100 0.242 0.000 0.767 65 G HN 0.368 nan 8.290 nan 0.000 0.546 66 Q N 0.433 120.290 119.800 0.096 0.000 2.245 66 Q HA 0.024 4.364 4.340 -0.000 0.000 0.201 66 Q C 2.286 178.184 176.000 -0.170 0.000 0.955 66 Q CA 0.814 56.610 55.803 -0.012 0.000 0.870 66 Q CB -0.140 28.623 28.738 0.041 0.000 0.945 66 Q HN 0.453 nan 8.270 nan 0.000 0.461 67 K N 0.354 120.671 120.400 -0.139 0.000 2.189 67 K HA -0.245 4.074 4.320 -0.000 0.000 0.207 67 K C 2.026 178.299 176.600 -0.546 0.000 1.046 67 K CA 1.852 58.012 56.287 -0.211 0.000 0.928 67 K CB -0.117 32.417 32.500 0.056 0.000 0.720 67 K HN 0.354 nan 8.250 nan 0.000 0.458 68 S N 0.668 115.831 115.700 -0.894 0.000 2.338 68 S HA -0.193 4.277 4.470 -0.000 0.000 0.218 68 S C 2.032 176.393 174.600 -0.398 0.000 1.032 68 S CA 1.335 59.064 58.200 -0.785 0.000 0.999 68 S CB -0.510 62.302 63.200 -0.647 0.000 0.905 68 S HN 0.297 nan 8.310 nan 0.000 0.439 69 M N 0.520 119.914 119.600 -0.343 0.000 2.255 69 M HA -0.082 4.398 4.480 -0.000 0.000 0.259 69 M C 0.406 176.686 176.300 -0.032 0.000 1.071 69 M CA 1.020 56.214 55.300 -0.178 0.000 1.074 69 M CB -0.559 31.895 32.600 -0.244 0.000 1.384 69 M HN 0.358 nan 8.290 nan 0.000 0.415 75 A N 0.554 122.770 122.820 -1.006 0.000 2.289 75 A HA 0.666 4.986 4.320 -0.000 0.000 0.298 75 A C 0.486 177.853 177.584 -0.362 0.000 1.208 75 A CA -0.193 51.428 52.037 -0.692 0.000 0.845 75 A CB 0.444 18.933 19.000 -0.850 0.000 1.125 75 A HN 0.537 nan 8.150 nan 0.000 0.517 76 E N 2.209 122.283 120.200 -0.211 0.000 2.736 76 E HA 0.301 4.651 4.350 -0.000 0.000 0.208 76 E C -0.749 175.807 176.600 -0.073 0.000 0.996 76 E CA 0.111 56.437 56.400 -0.123 0.000 1.104 76 E CB 0.191 29.836 29.700 -0.092 0.000 1.111 76 E HN 0.757 nan 8.360 nan 0.000 0.455 77 I N 0.732 121.262 120.570 -0.068 0.000 2.846 77 I HA 0.420 4.590 4.170 -0.000 0.000 0.307 77 I C -1.674 174.433 176.117 -0.016 0.000 1.053 77 I CA -2.242 59.041 61.300 -0.028 0.000 1.050 77 I CB 0.952 38.944 38.000 -0.012 0.000 1.239 77 I HN -0.023 nan 8.210 nan 0.000 0.439 84 F N 2.037 121.978 119.950 -0.015 0.000 2.317 84 F HA 0.322 4.849 4.527 -0.000 0.000 0.293 84 F C 2.072 177.872 175.800 -0.000 0.000 1.085 84 F CA 0.940 58.932 58.000 -0.014 0.000 1.390 84 F CB 0.168 39.158 39.000 -0.017 0.000 1.077 84 F HN 0.233 nan 8.300 nan 0.000 0.517 85 A N -0.142 122.617 122.820 -0.101 0.000 2.178 85 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 85 A C 1.559 179.037 177.584 -0.178 0.000 1.157 85 A CA 1.047 52.984 52.037 -0.166 0.000 0.689 85 A CB -0.526 18.476 19.000 0.003 0.000 0.787 85 A HN 0.218 nan 8.150 nan 0.000 0.465 86 K N -0.039 120.268 120.400 -0.154 0.000 2.593 86 K HA 0.328 4.648 4.320 -0.000 0.000 0.208 86 K C -0.582 175.951 176.600 -0.112 0.000 1.051 86 K CA -0.016 56.211 56.287 -0.101 0.000 1.111 86 K CB 0.320 32.787 32.500 -0.055 0.000 0.849 86 K HN 0.217 nan 8.250 nan 0.000 0.479 87 V N 2.192 121.982 119.914 -0.207 0.000 2.472 87 V HA 0.394 4.514 4.120 -0.000 0.000 0.290 87 V C 0.286 176.346 176.094 -0.058 0.000 1.037 87 V CA -0.804 61.411 62.300 -0.141 0.000 0.908 87 V CB 1.677 33.377 31.823 -0.205 0.000 0.985 87 V HN 0.090 nan 8.190 nan 0.000 0.454 88 L N 3.526 124.814 121.223 0.109 0.000 2.334 88 L HA 0.546 4.886 4.340 -0.000 0.000 0.272 88 L C -0.105 176.915 176.870 0.249 0.000 1.020 88 L CA -0.723 54.223 54.840 0.178 0.000 0.812 88 L CB 1.427 43.637 42.059 0.252 0.000 1.264 88 L HN 0.644 nan 8.230 nan 0.000 0.439 89 H N 0.293 119.433 119.070 0.116 0.000 2.640 89 H HA 0.228 4.784 4.556 -0.000 0.000 0.297 89 H C 0.569 176.046 175.328 0.247 0.000 1.073 89 H CA -0.253 55.895 56.048 0.167 0.000 1.305 89 H CB 1.483 31.299 29.762 0.091 0.000 1.404 89 H HN 0.799 nan 8.280 nan 0.000 0.459 90 G N 3.744 112.835 108.800 0.486 0.000 2.576 90 G HA2 0.032 3.992 3.960 -0.000 0.000 0.210 90 G HA3 0.032 3.992 3.960 -0.000 0.000 0.210 90 G C -0.072 174.959 174.900 0.218 0.000 1.143 90 G CA 0.039 45.322 45.100 0.306 0.000 0.819 90 G HN 0.597 nan 8.290 nan 0.000 0.534 91 E N -1.436 118.887 120.200 0.206 0.000 2.446 91 E HA 0.578 4.928 4.350 -0.000 0.000 0.276 91 E C -1.622 174.967 176.600 -0.018 0.000 0.969 91 E CA -0.777 55.569 56.400 -0.091 0.000 0.800 91 E CB 2.106 31.771 29.700 -0.059 0.000 1.341 91 E HN 0.018 nan 8.360 nan 0.000 0.460 92 Q N 0.931 120.584 119.800 -0.246 0.000 2.377 92 Q HA 0.456 4.796 4.340 -0.000 0.000 0.279 92 Q C -2.291 173.608 176.000 -0.169 0.000 1.049 92 Q CA -0.812 54.851 55.803 -0.233 0.000 0.825 92 Q CB 1.732 30.151 28.738 -0.532 0.000 1.401 92 Q HN 0.591 nan 8.270 nan 0.000 0.404 93 Y N 3.380 123.494 120.300 -0.311 0.000 2.433 93 Y HA 0.721 5.271 4.550 -0.000 0.000 0.337 93 Y C -2.387 173.334 175.900 -0.300 0.000 1.026 93 Y CA -1.025 56.922 58.100 -0.255 0.000 1.037 93 Y CB 1.538 39.858 38.460 -0.235 0.000 1.245 93 Y HN 0.745 nan 8.280 nan 0.000 0.443 94 L N 5.508 126.259 121.223 -0.787 0.000 2.431 94 L HA 0.629 4.969 4.340 -0.000 0.000 0.266 94 L C -1.659 174.810 176.870 -0.669 0.000 0.978 94 L CA -0.380 54.140 54.840 -0.532 0.000 0.822 94 L CB 2.211 44.146 42.059 -0.208 0.000 1.310 94 L HN 0.776 nan 8.230 nan 0.000 0.409 95 E N 4.372 124.355 120.200 -0.362 0.000 2.256 95 E HA 0.514 4.864 4.350 -0.000 0.000 0.268 95 E C -1.775 174.740 176.600 -0.141 0.000 0.877 95 E CA -0.667 55.580 56.400 -0.255 0.000 0.757 95 E CB 1.569 31.192 29.700 -0.128 0.000 1.183 95 E HN 0.724 nan 8.360 nan 0.000 0.418 96 L N 5.503 126.653 121.223 -0.122 0.000 2.283 96 L HA 0.300 4.640 4.340 -0.000 0.000 0.281 96 L C 0.001 176.843 176.870 -0.047 0.000 1.033 96 L CA -0.549 54.285 54.840 -0.011 0.000 0.848 96 L CB 0.426 42.518 42.059 0.055 0.000 1.226 96 L HN 0.745 nan 8.230 nan 0.000 0.429 97 Y N 1.411 121.766 120.300 0.092 0.000 2.439 97 Y HA 0.057 4.607 4.550 -0.000 0.000 0.292 97 Y C 0.738 176.686 175.900 0.081 0.000 1.130 97 Y CA 0.656 58.811 58.100 0.092 0.000 1.254 97 Y CB 0.191 38.707 38.460 0.094 0.000 1.000 97 Y HN 0.412 nan 8.280 nan 0.000 0.554 98 K N -0.745 119.779 120.400 0.206 0.000 2.542 98 K HA 0.294 4.614 4.320 -0.000 0.000 0.259 98 K C -2.994 173.680 176.600 0.124 0.000 0.932 98 K CA -2.098 54.279 56.287 0.149 0.000 0.820 98 K CB 2.154 34.743 32.500 0.149 0.000 1.345 98 K HN -0.330 nan 8.250 nan 0.000 0.432 99 P HA -0.024 nan 4.420 nan 0.000 0.262 99 P C -0.650 176.715 177.300 0.108 0.000 1.182 99 P CA 0.133 63.288 63.100 0.091 0.000 0.761 99 P CB 0.384 32.130 31.700 0.078 0.000 0.795 100 L N 5.964 127.252 121.223 0.109 0.000 2.455 100 L HA 0.194 4.534 4.340 -0.000 0.000 0.272 100 L C -1.356 175.626 176.870 0.187 0.000 1.174 100 L CA -1.701 53.241 54.840 0.169 0.000 0.869 100 L CB -0.229 41.933 42.059 0.171 0.000 1.130 100 L HN 0.298 nan 8.230 nan 0.000 0.474 101 P HA 0.032 nan 4.420 nan 0.000 0.272 101 P C 0.003 177.472 177.300 0.281 0.000 1.230 101 P CA -0.538 62.683 63.100 0.202 0.000 0.788 101 P CB 0.470 32.259 31.700 0.147 0.000 0.949 102 R N 0.908 121.549 120.500 0.236 0.000 2.357 102 R HA 0.305 4.645 4.340 -0.000 0.000 0.202 102 R C 0.312 176.804 176.300 0.321 0.000 1.047 102 R CA 0.325 56.637 56.100 0.352 0.000 1.034 102 R CB -0.271 30.260 30.300 0.386 0.000 0.875 102 R HN 0.515 nan 8.270 nan 0.000 0.473 103 A N -1.037 121.873 122.820 0.149 0.000 2.489 103 A HA 0.593 4.913 4.320 -0.000 0.000 0.293 103 A C -0.600 176.704 177.584 -0.466 0.000 1.004 103 A CA -0.422 51.481 52.037 -0.224 0.000 0.626 103 A CB 0.676 19.625 19.000 -0.086 0.000 1.345 103 A HN 0.519 nan 8.150 nan 0.000 0.447 104 G N -0.379 108.006 108.800 -0.692 0.000 2.368 104 G HA2 0.508 4.468 3.960 -0.000 0.000 0.302 104 G HA3 0.508 4.468 3.960 -0.000 0.000 0.302 104 G C -1.678 173.031 174.900 -0.319 0.000 1.329 104 G CA -0.513 44.354 45.100 -0.388 0.000 0.935 104 G HN 0.801 nan 8.290 nan 0.000 0.590 105 K N -0.592 119.742 120.400 -0.110 0.000 2.259 105 K HA 0.835 5.155 4.320 -0.000 0.000 0.252 105 K C -0.656 175.981 176.600 0.061 0.000 0.936 105 K CA -0.614 55.663 56.287 -0.016 0.000 0.810 105 K CB 2.171 34.662 32.500 -0.015 0.000 1.143 105 K HN 0.428 nan 8.250 nan 0.000 0.427 106 L N 1.567 122.862 121.223 0.120 0.000 2.434 106 L HA 0.488 4.828 4.340 -0.000 0.000 0.260 106 L C -0.923 176.002 176.870 0.090 0.000 0.983 106 L CA -0.935 53.986 54.840 0.135 0.000 0.820 106 L CB 2.247 44.421 42.059 0.192 0.000 1.361 106 L HN 0.474 nan 8.230 nan 0.000 0.410 107 K N 1.446 121.901 120.400 0.091 0.000 2.235 107 K HA 0.654 4.974 4.320 -0.000 0.000 0.266 107 K C -1.486 175.128 176.600 0.024 0.000 0.980 107 K CA -0.361 55.946 56.287 0.034 0.000 0.849 107 K CB 1.377 33.912 32.500 0.059 0.000 1.098 107 K HN 0.664 nan 8.250 nan 0.000 0.445 108 C N 3.144 122.279 119.300 -0.275 0.000 2.493 108 C HA 0.505 4.965 4.460 -0.000 0.000 0.326 108 C C -0.858 174.003 174.990 -0.216 0.000 1.200 108 C CA -0.790 58.007 59.018 -0.368 0.000 1.739 108 C CB 0.953 28.084 27.740 -1.016 0.000 2.300 108 C HN 0.828 nan 8.230 nan 0.000 0.500 109 E N 0.908 121.158 120.200 0.083 0.000 2.241 109 E HA 0.597 4.947 4.350 -0.000 0.000 0.263 109 E C -0.920 175.848 176.600 0.280 0.000 0.882 109 E CA -0.187 56.329 56.400 0.193 0.000 0.769 109 E CB 1.946 31.794 29.700 0.246 0.000 1.185 109 E HN 0.819 nan 8.360 nan 0.000 0.415 110 A N 2.524 125.503 122.820 0.265 0.000 2.324 110 A HA 0.752 5.072 4.320 -0.000 0.000 0.330 110 A C -0.634 177.072 177.584 0.203 0.000 1.165 110 A CA -0.539 51.648 52.037 0.251 0.000 0.813 110 A CB 1.027 20.167 19.000 0.233 0.000 1.197 110 A HN 0.361 nan 8.150 nan 0.000 0.484 111 V N 1.727 121.765 119.914 0.207 0.000 2.925 111 V HA 0.331 4.450 4.120 -0.000 0.000 0.311 111 V C -0.294 175.884 176.094 0.141 0.000 1.104 111 V CA -0.598 61.803 62.300 0.167 0.000 0.954 111 V CB 2.159 34.102 31.823 0.199 0.000 1.022 111 V HN 0.630 nan 8.190 nan 0.000 0.427 112 V N 3.451 123.427 119.914 0.103 0.000 2.162 112 V HA 0.225 4.345 4.120 -0.000 0.000 0.255 112 V C 1.580 177.730 176.094 0.093 0.000 1.304 112 V CA 0.570 62.924 62.300 0.090 0.000 1.198 112 V CB -0.177 31.684 31.823 0.062 0.000 1.333 112 V HN 1.106 nan 8.190 nan 0.000 0.493 113 A N 2.045 124.935 122.820 0.116 0.000 1.969 113 A HA -0.216 4.104 4.320 -0.000 0.000 0.223 113 A C 1.111 178.743 177.584 0.081 0.000 1.218 113 A CA 2.478 54.580 52.037 0.108 0.000 0.667 113 A CB -0.146 18.930 19.000 0.126 0.000 0.826 113 A HN 0.714 nan 8.150 nan 0.000 0.472 114 D N -4.697 115.749 120.400 0.076 0.000 2.764 114 D HA 0.461 5.101 4.640 -0.000 0.000 0.293 114 D C -1.995 174.342 176.300 0.061 0.000 1.287 114 D CA -0.115 53.922 54.000 0.062 0.000 0.768 114 D CB 1.370 42.205 40.800 0.058 0.000 1.288 114 D HN 0.127 nan 8.370 nan 0.000 0.426 115 V N 1.863 121.808 119.914 0.052 0.000 2.711 115 V HA 0.485 4.605 4.120 -0.000 0.000 0.304 115 V C -0.280 175.841 176.094 0.045 0.000 1.097 115 V CA -0.509 61.820 62.300 0.048 0.000 0.906 115 V CB 1.789 33.634 31.823 0.036 0.000 1.015 115 V HN 0.407 nan 8.190 nan 0.000 0.427 123 V N 7.137 127.093 119.914 0.070 0.000 2.313 123 V HA 0.508 4.628 4.120 -0.000 0.000 0.278 123 V C 0.083 176.237 176.094 0.101 0.000 1.017 123 V CA -0.309 62.080 62.300 0.147 0.000 0.823 123 V CB 1.314 33.251 31.823 0.191 0.000 1.010 123 V HN 0.621 nan 8.190 nan 0.000 0.443 124 I N 6.281 126.908 120.570 0.095 0.000 2.308 124 I HA 0.352 4.521 4.170 -0.000 0.000 0.293 124 I C -0.124 176.062 176.117 0.114 0.000 1.078 124 I CA 0.099 61.451 61.300 0.088 0.000 1.292 124 I CB 0.509 38.556 38.000 0.078 0.000 1.423 124 I HN 0.405 nan 8.210 nan 0.000 0.493 125 I N 7.322 127.957 120.570 0.109 0.000 2.312 125 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 125 I C -0.076 176.119 176.117 0.131 0.000 1.008 125 I CA -0.128 61.247 61.300 0.125 0.000 1.226 125 I CB 1.178 39.242 38.000 0.106 0.000 1.371 125 I HN 0.596 nan 8.210 nan 0.000 0.468 126 M N 6.403 126.101 119.600 0.164 0.000 2.243 126 M HA 0.395 4.875 4.480 -0.000 0.000 0.324 126 M C -1.447 174.996 176.300 0.238 0.000 1.031 126 M CA -0.541 54.862 55.300 0.171 0.000 0.949 126 M CB 1.326 33.999 32.600 0.120 0.000 1.615 126 M HN 0.409 nan 8.290 nan 0.000 0.430 127 D N 3.180 123.711 120.400 0.218 0.000 2.193 127 D HA 0.498 5.138 4.640 -0.000 0.000 0.249 127 D C -1.190 175.203 176.300 0.156 0.000 1.034 127 D CA -0.018 54.106 54.000 0.206 0.000 0.902 127 D CB 2.622 43.554 40.800 0.220 0.000 1.182 127 D HN 0.463 nan 8.370 nan 0.000 0.436 128 V N 2.934 122.873 119.914 0.041 0.000 2.655 128 V HA 0.378 4.498 4.120 -0.000 0.000 0.301 128 V C -1.942 174.080 176.094 -0.120 0.000 1.082 128 V CA -0.547 61.809 62.300 0.093 0.000 0.899 128 V CB 0.862 32.846 31.823 0.269 0.000 1.014 128 V HN 0.372 nan 8.190 nan 0.000 0.429 129 Y N 3.527 123.886 120.300 0.099 0.000 2.342 129 Y HA 0.753 5.303 4.550 -0.000 0.000 0.334 129 Y C 0.750 176.499 175.900 -0.251 0.000 1.067 129 Y CA -0.532 57.501 58.100 -0.111 0.000 1.128 129 Y CB 2.283 40.593 38.460 -0.251 0.000 1.200 129 Y HN 0.657 nan 8.280 nan 0.000 0.464 130 S N 2.951 118.518 115.700 -0.221 0.000 2.478 130 S HA 0.593 5.063 4.470 -0.000 0.000 0.312 130 S C -1.420 173.009 174.600 -0.284 0.000 1.094 130 S CA -0.851 57.252 58.200 -0.162 0.000 1.081 130 S CB 0.307 63.487 63.200 -0.034 0.000 1.007 130 S HN 0.433 nan 8.310 nan 0.000 0.475 131 Y N 0.598 120.930 120.300 0.053 0.000 2.549 131 Y HA 0.491 5.041 4.550 -0.000 0.000 0.339 131 Y C 1.557 177.484 175.900 0.046 0.000 1.053 131 Y CA -0.987 57.140 58.100 0.045 0.000 1.105 131 Y CB 1.221 39.688 38.460 0.012 0.000 1.258 131 Y HN 0.681 nan 8.280 nan 0.000 0.478 132 S N -0.234 115.589 115.700 0.205 0.000 2.289 132 S HA 0.029 4.499 4.470 -0.000 0.000 0.193 132 S C 1.265 175.927 174.600 0.103 0.000 1.002 132 S CA 0.942 59.220 58.200 0.130 0.000 0.951 132 S CB -0.232 63.031 63.200 0.105 0.000 0.920 132 S HN 0.798 nan 8.310 nan 0.000 0.502 133 E N 0.966 121.217 120.200 0.085 0.000 2.275 133 E HA 0.225 4.575 4.350 -0.000 0.000 0.239 133 E C 1.331 177.950 176.600 0.032 0.000 0.897 133 E CA -0.047 56.380 56.400 0.044 0.000 1.044 133 E CB 0.166 29.883 29.700 0.029 0.000 1.416 133 E HN 0.399 nan 8.360 nan 0.000 0.513 134 K N 0.431 120.843 120.400 0.020 0.000 2.438 134 K HA 0.113 4.433 4.320 -0.000 0.000 0.205 134 K C -0.612 176.018 176.600 0.049 0.000 1.033 134 K CA -0.102 56.166 56.287 -0.033 0.000 1.089 134 K CB 0.645 33.114 32.500 -0.052 0.000 0.857 134 K HN 0.113 nan 8.250 nan 0.000 0.522 135 E N 1.816 122.094 120.200 0.130 0.000 2.134 135 E HA 0.079 4.429 4.350 -0.000 0.000 0.278 135 E C -1.086 175.662 176.600 0.246 0.000 0.959 135 E CA -0.732 55.763 56.400 0.158 0.000 0.783 135 E CB 0.856 30.618 29.700 0.104 0.000 1.095 135 E HN 0.108 nan 8.360 nan 0.000 0.399 136 L N 6.011 127.363 121.223 0.215 0.000 2.462 136 L HA 0.132 4.472 4.340 -0.000 0.000 0.272 136 L C 0.149 177.010 176.870 -0.015 0.000 1.166 136 L CA 0.726 55.544 54.840 -0.037 0.000 0.880 136 L CB 0.431 42.352 42.059 -0.230 0.000 1.142 136 L HN 0.790 nan 8.230 nan 0.000 0.473 137 I N 3.375 123.936 120.570 -0.015 0.000 3.136 137 I HA 0.078 4.248 4.170 -0.000 0.000 0.262 137 I C 0.368 176.616 176.117 0.219 0.000 1.132 137 I CA 0.563 61.935 61.300 0.120 0.000 1.450 137 I CB 0.384 38.453 38.000 0.114 0.000 1.315 137 I HN 0.746 nan 8.210 nan 0.000 0.460 138 C N -1.310 118.086 119.300 0.158 0.000 3.090 138 C HA 0.570 5.029 4.460 -0.000 0.000 0.305 138 C C -0.490 174.642 174.990 0.238 0.000 1.292 138 C CA -0.697 58.457 59.018 0.227 0.000 1.482 138 C CB 1.319 29.113 27.740 0.089 0.000 1.897 138 C HN 0.421 nan 8.230 nan 0.000 0.469 139 H N 1.976 121.139 119.070 0.155 0.000 2.609 139 H HA 0.518 5.074 4.556 -0.000 0.000 0.344 139 H C -1.287 174.025 175.328 -0.026 0.000 1.040 139 H CA -0.312 55.742 56.048 0.012 0.000 1.216 139 H CB 1.156 31.064 29.762 0.244 0.000 1.529 139 H HN 0.799 nan 8.280 nan 0.000 0.519 140 N N 3.824 122.423 118.700 -0.168 0.000 2.321 140 N HA 0.093 4.833 4.740 -0.000 0.000 0.299 140 N C -1.152 174.206 175.510 -0.252 0.000 1.048 140 N CA -0.495 52.385 53.050 -0.283 0.000 0.836 140 N CB 2.623 41.032 38.487 -0.129 0.000 1.269 140 N HN 0.651 nan 8.380 nan 0.000 0.486 141 Q N 2.722 122.352 119.800 -0.284 0.000 2.464 141 Q HA 0.295 4.635 4.340 -0.000 0.000 0.256 141 Q C -1.338 174.631 176.000 -0.051 0.000 1.020 141 Q CA -0.565 55.202 55.803 -0.061 0.000 0.716 141 Q CB 0.394 29.089 28.738 -0.072 0.000 1.230 141 Q HN 0.396 nan 8.270 nan 0.000 0.494 142 F N 1.037 121.011 119.950 0.039 0.000 2.438 142 F HA 0.176 4.703 4.527 -0.000 0.000 0.356 142 F C 0.892 176.729 175.800 0.061 0.000 1.099 142 F CA -0.170 57.854 58.000 0.040 0.000 1.185 142 F CB 1.519 40.462 39.000 -0.094 0.000 1.115 142 F HN 0.248 nan 8.300 nan 0.000 0.526 143 S N 5.944 121.814 115.700 0.282 0.000 2.434 143 S HA 0.575 5.045 4.470 -0.000 0.000 0.318 143 S C -0.561 174.207 174.600 0.279 0.000 1.062 143 S CA -0.696 57.645 58.200 0.235 0.000 1.116 143 S CB -0.413 62.898 63.200 0.185 0.000 0.977 143 S HN 0.524 nan 8.310 nan 0.000 0.480 144 L N 4.664 126.016 121.223 0.215 0.000 2.360 144 L HA 0.700 5.040 4.340 -0.000 0.000 0.271 144 L C -0.427 176.601 176.870 0.263 0.000 1.057 144 L CA -0.939 54.021 54.840 0.200 0.000 0.803 144 L CB 1.141 43.273 42.059 0.121 0.000 1.207 144 L HN 0.668 nan 8.230 nan 0.000 0.445 145 F N 2.491 122.490 119.950 0.083 0.000 2.581 145 F HA 0.686 5.213 4.527 -0.000 0.000 0.311 145 F C -1.449 174.377 175.800 0.044 0.000 1.113 145 F CA -0.647 57.393 58.000 0.067 0.000 0.935 145 F CB 1.636 40.681 39.000 0.075 0.000 1.232 145 F HN 0.258 nan 8.300 nan 0.000 0.445 156 R N 0.410 120.926 120.500 0.026 0.000 2.334 156 R HA 0.196 4.536 4.340 -0.000 0.000 0.212 156 R C -0.149 176.169 176.300 0.029 0.000 0.897 156 R CA -0.144 55.974 56.100 0.030 0.000 1.056 156 R CB 0.612 30.927 30.300 0.026 0.000 1.046 156 R HN 0.199 nan 8.270 nan 0.000 0.513 157 T N 0.036 114.606 114.554 0.025 0.000 2.938 157 T HA 0.459 4.809 4.350 -0.000 0.000 0.285 157 T C -0.832 173.884 174.700 0.027 0.000 1.028 157 T CA -0.654 61.460 62.100 0.023 0.000 1.005 157 T CB 1.846 70.724 68.868 0.017 0.000 1.157 157 T HN 0.083 nan 8.240 nan 0.000 0.550 158 S N 0.991 116.706 115.700 0.025 0.000 2.550 158 S HA 0.244 4.714 4.470 -0.000 0.000 0.274 158 S C -1.058 173.556 174.600 0.023 0.000 1.110 158 S CA -0.830 57.387 58.200 0.028 0.000 1.013 158 S CB 0.292 63.514 63.200 0.036 0.000 1.152 158 S HN 0.781 nan 8.310 nan 0.000 0.450 159 D N 3.472 123.885 120.400 0.022 0.000 2.652 159 D HA 0.193 4.832 4.640 -0.000 0.000 0.247 159 D C 0.718 177.033 176.300 0.024 0.000 1.232 159 D CA 0.032 54.044 54.000 0.019 0.000 0.863 159 D CB 0.121 40.932 40.800 0.018 0.000 1.023 159 D HN 0.494 nan 8.370 nan 0.000 0.474 160 K N -0.432 119.984 120.400 0.028 0.000 2.517 160 K HA 0.131 4.451 4.320 -0.000 0.000 0.210 160 K C -0.493 176.124 176.600 0.028 0.000 1.166 160 K CA -0.223 56.087 56.287 0.039 0.000 1.030 160 K CB 1.806 34.340 32.500 0.055 0.000 0.974 160 K HN 0.070 nan 8.250 nan 0.000 0.585 161 V N 3.525 123.446 119.914 0.012 0.000 2.385 161 V HA 0.132 4.252 4.120 -0.000 0.000 0.269 161 V C 0.256 176.318 176.094 -0.055 0.000 1.043 161 V CA -0.599 61.697 62.300 -0.006 0.000 0.906 161 V CB 0.945 32.776 31.823 0.012 0.000 0.995 161 V HN 0.026 nan 8.190 nan 0.000 0.467 162 K N 4.670 124.990 120.400 -0.134 0.000 2.237 162 K HA 0.212 4.532 4.320 -0.000 0.000 0.283 162 K C -0.202 176.353 176.600 -0.075 0.000 1.080 162 K CA -0.041 56.104 56.287 -0.237 0.000 0.965 162 K CB 0.665 32.745 32.500 -0.700 0.000 1.098 162 K HN 0.503 nan 8.250 nan 0.000 0.434 163 V N 2.397 122.302 119.914 -0.015 0.000 2.872 163 V HA -0.001 4.118 4.120 -0.000 0.000 0.307 163 V C 1.171 177.312 176.094 0.079 0.000 1.072 163 V CA -0.375 61.940 62.300 0.024 0.000 1.148 163 V CB 0.556 32.392 31.823 0.020 0.000 0.954 163 V HN 0.738 nan 8.190 nan 0.000 0.490 164 A N 4.539 127.383 122.820 0.041 0.000 2.280 164 A HA 0.708 5.028 4.320 -0.000 0.000 0.268 164 A C -0.331 177.300 177.584 0.080 0.000 1.111 164 A CA -0.392 51.670 52.037 0.041 0.000 0.814 164 A CB 0.667 19.643 19.000 -0.040 0.000 1.093 164 A HN 0.796 nan 8.150 nan 0.000 0.498 165 V N -0.258 119.714 119.914 0.098 0.000 2.760 165 V HA 0.592 4.712 4.120 -0.000 0.000 0.309 165 V C 0.468 176.573 176.094 0.018 0.000 1.077 165 V CA -0.444 61.899 62.300 0.072 0.000 0.910 165 V CB 1.335 33.222 31.823 0.107 0.000 1.008 165 V HN 1.323 nan 8.190 nan 0.000 0.424 166 A N 4.871 127.665 122.820 -0.042 0.000 2.445 166 A HA 0.636 4.955 4.320 -0.000 0.000 0.242 166 A C 0.140 177.601 177.584 -0.205 0.000 1.075 166 A CA -0.175 51.789 52.037 -0.120 0.000 0.777 166 A CB 0.078 18.998 19.000 -0.132 0.000 1.013 166 A HN 1.065 nan 8.150 nan 0.000 0.493 167 I N -0.212 120.153 120.570 -0.341 0.000 2.662 167 I HA 0.493 4.663 4.170 -0.000 0.000 0.291 167 I C -2.413 173.236 176.117 -0.779 0.000 1.046 167 I CA -2.077 58.826 61.300 -0.662 0.000 1.361 167 I CB 0.326 37.755 38.000 -0.951 0.000 1.429 167 I HN 0.297 nan 8.210 nan 0.000 0.558 168 P HA 0.003 nan 4.420 nan 0.000 0.267 168 P C -0.684 176.285 177.300 -0.552 0.000 1.200 168 P CA 0.034 62.698 63.100 -0.726 0.000 0.772 168 P CB 0.272 31.561 31.700 -0.684 0.000 0.855 169 N N 3.763 122.291 118.700 -0.287 0.000 3.124 169 N HA 0.087 4.827 4.740 -0.000 0.000 0.284 169 N C -0.490 174.991 175.510 -0.049 0.000 1.209 169 N CA -0.211 52.745 53.050 -0.155 0.000 1.149 169 N CB -0.680 37.738 38.487 -0.116 0.000 1.434 169 N HN 0.400 nan 8.380 nan 0.000 0.529 170 R N -0.124 120.401 120.500 0.042 0.000 2.709 170 R HA 0.452 4.792 4.340 -0.000 0.000 0.270 170 R C -3.185 173.329 176.300 0.356 0.000 1.038 170 R CA -1.216 54.976 56.100 0.154 0.000 0.872 170 R CB 0.449 30.830 30.300 0.136 0.000 1.259 170 R HN -0.026 nan 8.270 nan 0.000 0.473 171 P HA 0.124 nan 4.420 nan 0.000 0.266 171 P C -2.402 174.978 177.300 0.134 0.000 1.195 171 P CA -0.889 62.331 63.100 0.200 0.000 0.768 171 P CB -0.187 31.561 31.700 0.080 0.000 0.838 172 P HA -0.008 nan 4.420 nan 0.000 0.266 172 P C 0.643 177.641 177.300 -0.504 0.000 1.193 172 P CA 0.408 62.874 63.100 -1.057 0.000 0.770 172 P CB 0.313 31.410 31.700 -1.006 0.000 0.836 173 D N 0.487 120.608 120.400 -0.465 0.000 2.234 173 D HA 0.107 4.747 4.640 -0.000 0.000 0.205 173 D C 0.558 176.823 176.300 -0.058 0.000 0.962 173 D CA 1.161 55.091 54.000 -0.116 0.000 0.855 173 D CB 0.288 41.112 40.800 0.039 0.000 0.951 173 D HN 0.427 nan 8.370 nan 0.000 0.500 174 A N -0.193 122.560 122.820 -0.112 0.000 2.605 174 A HA 0.510 4.830 4.320 -0.000 0.000 0.294 174 A C -1.696 175.822 177.584 -0.111 0.000 1.062 174 A CA -0.609 51.391 52.037 -0.062 0.000 0.682 174 A CB 1.931 20.945 19.000 0.022 0.000 1.278 174 A HN -0.022 nan 8.150 nan 0.000 0.410 175 V N 2.660 122.520 119.914 -0.090 0.000 2.610 175 V HA 0.706 4.826 4.120 -0.000 0.000 0.298 175 V C -1.663 174.404 176.094 -0.045 0.000 1.067 175 V CA -0.479 61.775 62.300 -0.077 0.000 0.894 175 V CB 1.114 32.879 31.823 -0.097 0.000 1.015 175 V HN 0.868 nan 8.190 nan 0.000 0.432 176 L N 5.978 127.184 121.223 -0.028 0.000 2.325 176 L HA 0.776 5.116 4.340 -0.000 0.000 0.278 176 L C 0.511 177.376 176.870 -0.009 0.000 1.023 176 L CA -0.502 54.324 54.840 -0.022 0.000 0.811 176 L CB 2.237 44.281 42.059 -0.025 0.000 1.249 176 L HN 0.822 nan 8.230 nan 0.000 0.431 177 T N -1.893 112.657 114.554 -0.007 0.000 2.929 177 T HA 0.636 4.986 4.350 -0.000 0.000 0.284 177 T C -0.805 173.901 174.700 0.010 0.000 1.014 177 T CA -0.773 61.324 62.100 -0.005 0.000 1.051 177 T CB 2.052 70.913 68.868 -0.011 0.000 1.028 177 T HN 0.494 nan 8.240 nan 0.000 0.485 178 D N 0.594 120.994 120.400 0.000 0.000 2.879 178 D HA 0.446 5.086 4.640 -0.000 0.000 0.236 178 D C -0.996 175.280 176.300 -0.041 0.000 1.171 178 D CA -0.418 53.601 54.000 0.032 0.000 0.868 178 D CB 1.941 42.830 40.800 0.148 0.000 1.598 178 D HN 0.563 nan 8.370 nan 0.000 0.497 179 T N 1.810 116.365 114.554 0.002 0.000 2.744 179 T HA 0.378 4.728 4.350 -0.000 0.000 0.291 179 T C 0.099 174.779 174.700 -0.034 0.000 0.957 179 T CA -0.383 61.701 62.100 -0.027 0.000 1.002 179 T CB 0.947 69.816 68.868 0.001 0.000 0.919 179 T HN 0.170 nan 8.240 nan 0.000 0.468 180 T N 2.950 117.434 114.554 -0.117 0.000 2.910 180 T HA 0.304 4.654 4.350 -0.000 0.000 0.293 180 T C 0.648 175.336 174.700 -0.020 0.000 1.015 180 T CA -0.298 61.731 62.100 -0.119 0.000 1.094 180 T CB 1.066 69.803 68.868 -0.218 0.000 0.968 180 T HN 0.568 nan 8.240 nan 0.000 0.521 181 S N 1.327 117.043 115.700 0.026 0.000 2.610 181 S HA 0.216 4.686 4.470 -0.000 0.000 0.273 181 S C 1.266 175.884 174.600 0.030 0.000 1.274 181 S CA -0.828 57.393 58.200 0.035 0.000 1.023 181 S CB 0.396 63.628 63.200 0.053 0.000 0.962 181 S HN 0.543 nan 8.310 nan 0.000 0.523 182 L N 3.691 124.933 121.223 0.031 0.000 2.265 182 L HA 0.086 4.426 4.340 -0.000 0.000 0.215 182 L C 1.505 178.403 176.870 0.047 0.000 1.117 182 L CA 1.596 56.458 54.840 0.036 0.000 0.782 182 L CB -0.564 41.515 42.059 0.033 0.000 0.914 182 L HN 0.671 nan 8.230 nan 0.000 0.441 183 N N -1.659 117.070 118.700 0.048 0.000 2.214 183 N HA -0.024 4.716 4.740 -0.000 0.000 0.214 183 N C 1.237 176.784 175.510 0.063 0.000 1.132 183 N CA -0.052 53.031 53.050 0.056 0.000 0.856 183 N CB 0.752 39.269 38.487 0.050 0.000 1.020 183 N HN 0.263 nan 8.380 nan 0.000 0.509 184 Q N 1.884 121.722 119.800 0.063 0.000 2.096 184 Q HA -0.096 4.244 4.340 -0.000 0.000 0.208 184 Q C 1.975 178.028 176.000 0.089 0.000 0.993 184 Q CA 2.232 58.081 55.803 0.077 0.000 0.862 184 Q CB -0.299 28.475 28.738 0.060 0.000 0.915 184 Q HN 0.404 nan 8.270 nan 0.000 0.416 185 A N -0.184 122.698 122.820 0.104 0.000 1.898 185 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 185 A C 2.251 179.928 177.584 0.156 0.000 1.181 185 A CA 1.781 53.929 52.037 0.185 0.000 0.620 185 A CB -1.102 18.024 19.000 0.210 0.000 0.819 185 A HN 0.489 nan 8.150 nan 0.000 0.442 186 A N -0.805 122.079 122.820 0.107 0.000 1.978 186 A HA -0.025 4.295 4.320 -0.000 0.000 0.220 186 A C 2.103 179.704 177.584 0.027 0.000 1.170 186 A CA 1.818 53.901 52.037 0.078 0.000 0.636 186 A CB -0.425 18.620 19.000 0.074 0.000 0.810 186 A HN 0.682 nan 8.150 nan 0.000 0.448 187 L N -2.613 118.624 121.223 0.024 0.000 2.145 187 L HA 0.113 4.453 4.340 -0.000 0.000 0.201 187 L C 2.202 179.025 176.870 -0.078 0.000 1.075 187 L CA 1.692 56.524 54.840 -0.013 0.000 0.773 187 L CB -0.807 41.259 42.059 0.012 0.000 0.936 187 L HN 0.427 nan 8.230 nan 0.000 0.451 188 Y N 1.616 121.798 120.300 -0.196 0.000 2.207 188 Y HA -0.268 4.282 4.550 0.000 0.000 0.287 188 Y C 2.665 178.290 175.900 -0.459 0.000 1.156 188 Y CA 2.239 60.144 58.100 -0.326 0.000 1.182 188 Y CB -0.245 37.967 38.460 -0.415 0.000 0.979 188 Y HN 0.344 nan 8.280 nan 0.000 0.521 189 R N 0.131 120.348 120.500 -0.472 0.000 2.152 189 R HA -0.145 4.194 4.340 -0.000 0.000 0.232 189 R C 1.730 177.473 176.300 -0.928 0.000 1.117 189 R CA 1.794 57.533 56.100 -0.602 0.000 0.981 189 R CB -1.217 28.941 30.300 -0.237 0.000 0.870 189 R HN 0.406 nan 8.270 nan 0.000 0.451 190 L N 1.277 122.107 121.223 -0.655 0.000 2.549 190 L HA -0.033 4.307 4.340 -0.000 0.000 0.230 190 L C 1.282 177.922 176.870 -0.383 0.000 1.162 190 L CA 0.647 55.165 54.840 -0.537 0.000 0.834 190 L CB -0.187 41.763 42.059 -0.182 0.000 0.947 190 L HN 0.219 nan 8.230 nan 0.000 0.452 191 S N -0.798 114.609 115.700 -0.489 0.000 2.577 191 S HA 0.302 4.772 4.470 -0.000 0.000 0.219 191 S C 1.305 175.750 174.600 -0.259 0.000 0.962 191 S CA 0.611 58.635 58.200 -0.294 0.000 0.921 191 S CB 0.661 63.645 63.200 -0.361 0.000 0.789 191 S HN 0.696 nan 8.310 nan 0.000 0.497 192 G N 1.505 110.069 108.800 -0.394 0.000 3.180 192 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.197 192 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.197 192 G C -0.257 174.514 174.900 -0.215 0.000 1.149 192 G CA -0.345 44.662 45.100 -0.155 0.000 0.847 192 G HN 0.426 nan 8.290 nan 0.000 0.469 193 D N 0.843 121.087 120.400 -0.260 0.000 2.402 193 D HA 0.333 4.973 4.640 -0.000 0.000 0.235 193 D C 0.319 176.604 176.300 -0.026 0.000 1.226 193 D CA -0.513 53.486 54.000 -0.002 0.000 0.918 193 D CB -0.011 40.906 40.800 0.195 0.000 1.043 193 D HN 0.407 nan 8.370 nan 0.000 0.506 194 W N 2.319 123.699 121.300 0.133 0.000 3.388 194 W HA 0.142 4.802 4.660 -0.000 0.000 0.324 194 W C 1.069 177.628 176.519 0.065 0.000 1.250 194 W CA -0.870 56.538 57.345 0.105 0.000 1.809 194 W CB -0.470 29.015 29.460 0.042 0.000 1.083 194 W HN 0.273 nan 8.180 nan 0.000 0.685 195 N N 2.418 121.266 118.700 0.246 0.000 2.301 195 N HA -0.096 4.644 4.740 -0.000 0.000 0.267 195 N C -1.498 173.983 175.510 -0.049 0.000 1.304 195 N CA -0.212 52.882 53.050 0.073 0.000 0.851 195 N CB 1.188 39.695 38.487 0.033 0.000 1.070 195 N HN -0.051 nan 8.380 nan 0.000 0.483 196 P HA -0.119 nan 4.420 nan 0.000 0.223 196 P C 1.478 178.649 177.300 -0.215 0.000 1.144 196 P CA 0.345 63.219 63.100 -0.376 0.000 0.783 196 P CB 0.204 31.176 31.700 -1.214 0.000 0.771 197 L N -0.529 120.549 121.223 -0.242 0.000 2.187 197 L HA -0.176 4.164 4.340 -0.000 0.000 0.213 197 L C 1.571 178.211 176.870 -0.384 0.000 1.100 197 L CA 2.022 56.701 54.840 -0.269 0.000 0.765 197 L CB -1.129 40.673 42.059 -0.430 0.000 0.904 197 L HN 0.170 nan 8.230 nan 0.000 0.437 198 H N -1.862 117.123 119.070 -0.143 0.000 2.529 198 H HA 0.255 4.811 4.556 -0.000 0.000 0.277 198 H C 1.528 176.836 175.328 -0.033 0.000 1.004 198 H CA 0.893 56.833 56.048 -0.180 0.000 1.167 198 H CB 0.966 30.449 29.762 -0.466 0.000 1.445 198 H HN 0.467 nan 8.280 nan 0.000 0.554 199 I N -0.684 119.928 120.570 0.070 0.000 5.242 199 I HA 0.027 4.197 4.170 -0.000 0.000 0.360 199 I C -0.681 175.486 176.117 0.083 0.000 1.201 199 I CA 0.090 61.444 61.300 0.091 0.000 1.527 199 I CB 1.171 39.237 38.000 0.109 0.000 1.769 199 I HN -0.153 nan 8.210 nan 0.000 0.603 200 D N 1.818 122.263 120.400 0.076 0.000 2.280 200 D HA 0.278 4.918 4.640 -0.000 0.000 0.236 200 D C -1.953 174.459 176.300 0.185 0.000 1.082 200 D CA -2.079 52.007 54.000 0.143 0.000 0.834 200 D CB 2.252 43.173 40.800 0.202 0.000 1.100 200 D HN -0.009 nan 8.370 nan 0.000 0.486 201 P HA -0.086 nan 4.420 nan 0.000 0.219 201 P C 0.947 178.332 177.300 0.141 0.000 1.146 201 P CA 0.784 63.967 63.100 0.139 0.000 0.808 201 P CB 0.434 32.196 31.700 0.104 0.000 0.779 202 N N -1.112 117.680 118.700 0.154 0.000 2.109 202 N HA -0.072 4.668 4.740 -0.000 0.000 0.188 202 N C 1.558 177.104 175.510 0.061 0.000 1.034 202 N CA 1.214 54.309 53.050 0.074 0.000 0.846 202 N CB -0.990 37.510 38.487 0.022 0.000 1.010 202 N HN 0.153 nan 8.380 nan 0.000 0.425 203 F N 1.887 121.853 119.950 0.026 0.000 2.216 203 F HA -0.057 4.470 4.527 -0.000 0.000 0.300 203 F C 2.441 178.260 175.800 0.031 0.000 1.085 203 F CA 0.741 58.751 58.000 0.016 0.000 1.326 203 F CB -0.650 38.354 39.000 0.007 0.000 1.027 203 F HN 0.029 nan 8.300 nan 0.000 0.497 204 A N 0.174 123.143 122.820 0.249 0.000 1.865 204 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 204 A C 2.405 180.119 177.584 0.216 0.000 1.191 204 A CA 2.439 54.622 52.037 0.243 0.000 0.623 204 A CB -1.276 17.855 19.000 0.219 0.000 0.826 204 A HN 0.400 nan 8.150 nan 0.000 0.444 205 S N -0.457 115.316 115.700 0.122 0.000 2.383 205 S HA -0.075 4.395 4.470 -0.000 0.000 0.227 205 S C 1.633 176.207 174.600 -0.044 0.000 1.026 205 S CA 1.377 59.599 58.200 0.037 0.000 0.981 205 S CB -0.586 62.631 63.200 0.027 0.000 0.818 205 S HN 0.208 nan 8.310 nan 0.000 0.472 206 L N 1.720 122.919 121.223 -0.039 0.000 2.261 206 L HA 0.126 4.466 4.340 -0.000 0.000 0.216 206 L C 2.530 179.343 176.870 -0.095 0.000 1.114 206 L CA 1.299 56.091 54.840 -0.079 0.000 0.777 206 L CB -0.968 41.026 42.059 -0.109 0.000 0.910 206 L HN 0.528 nan 8.230 nan 0.000 0.440 207 A N -1.460 121.306 122.820 -0.091 0.000 2.345 207 A HA 0.498 4.818 4.320 -0.000 0.000 0.225 207 A C 1.486 178.732 177.584 -0.563 0.000 1.243 207 A CA 0.488 52.421 52.037 -0.172 0.000 0.875 207 A CB -0.473 18.544 19.000 0.028 0.000 0.929 207 A HN 0.460 nan 8.150 nan 0.000 0.502 208 G N -1.120 107.402 108.800 -0.462 0.000 2.204 208 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.244 208 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.244 208 G C -0.407 174.076 174.900 -0.696 0.000 1.062 208 G CA 0.039 44.811 45.100 -0.546 0.000 0.798 208 G HN 0.338 nan 8.290 nan 0.000 0.496 209 F N -0.292 119.690 119.950 0.053 0.000 2.540 209 F HA 0.500 5.027 4.527 -0.000 0.000 0.317 209 F C 0.973 176.838 175.800 0.109 0.000 1.104 209 F CA -1.517 56.548 58.000 0.109 0.000 0.913 209 F CB 1.419 40.488 39.000 0.115 0.000 1.170 209 F HN -0.062 nan 8.300 nan 0.000 0.450 210 D N 1.177 121.759 120.400 0.304 0.000 2.149 210 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 210 D C 0.320 176.711 176.300 0.152 0.000 0.990 210 D CA 1.634 55.724 54.000 0.149 0.000 0.839 210 D CB 0.281 41.109 40.800 0.047 0.000 0.948 210 D HN 0.587 nan 8.370 nan 0.000 0.460 211 K N -0.600 119.944 120.400 0.240 0.000 2.495 211 K HA 0.552 4.872 4.320 -0.000 0.000 0.268 211 K C -3.030 173.739 176.600 0.282 0.000 1.008 211 K CA -1.946 54.465 56.287 0.207 0.000 0.882 211 K CB 1.154 33.730 32.500 0.127 0.000 1.443 211 K HN -0.347 nan 8.250 nan 0.000 0.447 212 P HA 0.023 nan 4.420 nan 0.000 0.267 212 P C -0.566 176.752 177.300 0.031 0.000 1.200 212 P CA -0.088 63.076 63.100 0.106 0.000 0.772 212 P CB 0.286 32.043 31.700 0.094 0.000 0.855 213 I N -0.484 119.984 120.570 -0.170 0.000 2.750 213 I HA 0.528 4.698 4.170 -0.000 0.000 0.308 213 I C -0.378 175.674 176.117 -0.110 0.000 1.016 213 I CA -1.489 59.588 61.300 -0.373 0.000 1.098 213 I CB 1.292 38.810 38.000 -0.803 0.000 1.279 213 I HN 0.048 nan 8.210 nan 0.000 0.454 214 L N 3.464 124.570 121.223 -0.195 0.000 2.417 214 L HA 0.303 4.643 4.340 -0.000 0.000 0.268 214 L C -0.101 176.633 176.870 -0.226 0.000 1.158 214 L CA 0.371 55.137 54.840 -0.123 0.000 0.819 214 L CB 0.091 42.055 42.059 -0.157 0.000 1.112 214 L HN 0.508 nan 8.230 nan 0.000 0.458 215 H N 3.017 121.764 119.070 -0.537 0.000 2.928 215 H HA 0.158 4.714 4.556 -0.000 0.000 0.338 215 H C 1.228 176.283 175.328 -0.455 0.000 1.047 215 H CA 0.727 56.382 56.048 -0.654 0.000 1.435 215 H CB 0.552 29.980 29.762 -0.557 0.000 1.428 215 H HN 0.800 nan 8.280 nan 0.000 0.590 216 G N 2.789 111.357 108.800 -0.387 0.000 2.440 216 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 216 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 216 G C 1.484 176.141 174.900 -0.405 0.000 1.154 216 G CA 0.458 45.174 45.100 -0.640 0.000 0.767 216 G HN 0.601 nan 8.290 nan 0.000 0.552 217 L N -0.051 120.980 121.223 -0.320 0.000 2.353 217 L HA -0.066 4.274 4.340 -0.000 0.000 0.220 217 L C 2.874 179.725 176.870 -0.032 0.000 1.133 217 L CA 0.351 55.175 54.840 -0.027 0.000 0.798 217 L CB -0.353 41.766 42.059 0.099 0.000 0.922 217 L HN 0.436 nan 8.230 nan 0.000 0.445 218 C N -0.350 118.681 119.300 -0.448 0.000 2.500 218 C HA -0.111 4.349 4.460 -0.000 0.000 0.279 218 C C 2.934 177.893 174.990 -0.050 0.000 1.288 218 C CA 1.352 59.949 59.018 -0.702 0.000 1.710 218 C CB -0.520 26.627 27.740 -0.988 0.000 2.052 218 C HN 0.509 nan 8.230 nan 0.000 0.488 219 T N 0.715 115.263 114.554 -0.011 0.000 2.720 219 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 219 T C 1.423 176.272 174.700 0.247 0.000 1.037 219 T CA 1.904 64.050 62.100 0.076 0.000 1.144 219 T CB -0.606 68.284 68.868 0.037 0.000 0.864 219 T HN 0.625 nan 8.240 nan 0.000 0.444 220 F N 2.226 122.260 119.950 0.141 0.000 2.065 220 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 220 F C 2.446 178.306 175.800 0.099 0.000 1.112 220 F CA 1.574 59.690 58.000 0.193 0.000 1.212 220 F CB -0.953 38.203 39.000 0.261 0.000 0.975 220 F HN 0.174 nan 8.300 nan 0.000 0.476 221 G N -0.525 108.382 108.800 0.177 0.000 2.440 221 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 221 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 221 G C 1.649 176.442 174.900 -0.179 0.000 1.154 221 G CA 0.992 46.068 45.100 -0.041 0.000 0.767 221 G HN 0.396 nan 8.290 nan 0.000 0.552 222 F N 1.638 121.471 119.950 -0.195 0.000 2.011 222 F HA -0.135 4.392 4.527 -0.000 0.000 0.296 222 F C 3.240 178.912 175.800 -0.214 0.000 1.144 222 F CA 1.948 59.834 58.000 -0.189 0.000 1.185 222 F CB -0.656 38.260 39.000 -0.139 0.000 0.961 222 F HN 0.096 nan 8.300 nan 0.000 0.485 223 S N -0.110 115.599 115.700 0.015 0.000 2.365 223 S HA -0.279 4.191 4.470 -0.000 0.000 0.225 223 S C 2.260 176.593 174.600 -0.446 0.000 1.039 223 S CA 1.222 59.295 58.200 -0.211 0.000 1.033 223 S CB -0.925 62.155 63.200 -0.200 0.000 0.887 223 S HN 0.423 nan 8.310 nan 0.000 0.447 224 A N 1.535 124.059 122.820 -0.493 0.000 1.908 224 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 224 A C 2.092 179.530 177.584 -0.244 0.000 1.181 224 A CA 1.790 53.568 52.037 -0.431 0.000 0.627 224 A CB -0.600 18.101 19.000 -0.498 0.000 0.818 224 A HN 0.448 nan 8.150 nan 0.000 0.445 225 R N -1.002 119.326 120.500 -0.286 0.000 2.091 225 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 225 R C 2.334 178.527 176.300 -0.179 0.000 1.136 225 R CA 1.331 57.258 56.100 -0.289 0.000 0.959 225 R CB -0.150 29.928 30.300 -0.370 0.000 0.856 225 R HN 0.339 nan 8.270 nan 0.000 0.437 226 R N -0.033 120.376 120.500 -0.151 0.000 2.075 226 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 226 R C 2.287 178.556 176.300 -0.052 0.000 1.126 226 R CA 1.016 57.061 56.100 -0.090 0.000 0.963 226 R CB -0.929 29.329 30.300 -0.071 0.000 0.858 226 R HN 0.162 nan 8.270 nan 0.000 0.435 227 V N 2.032 121.897 119.914 -0.082 0.000 2.287 227 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 227 V C 2.482 178.641 176.094 0.109 0.000 1.053 227 V CA 1.711 64.030 62.300 0.032 0.000 1.027 227 V CB -0.671 31.078 31.823 -0.125 0.000 0.646 227 V HN 0.173 nan 8.190 nan 0.000 0.447 228 L N 0.911 122.195 121.223 0.103 0.000 2.013 228 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 228 L C 2.589 179.514 176.870 0.093 0.000 1.073 228 L CA 2.740 57.677 54.840 0.162 0.000 0.753 228 L CB -0.769 41.359 42.059 0.114 0.000 0.890 228 L HN 0.648 nan 8.230 nan 0.000 0.432 229 Q N -1.761 118.059 119.800 0.033 0.000 2.331 229 Q HA -0.194 4.146 4.340 -0.000 0.000 0.203 229 Q C 2.084 178.050 176.000 -0.057 0.000 0.944 229 Q CA 1.110 56.920 55.803 0.012 0.000 0.892 229 Q CB -0.283 28.459 28.738 0.007 0.000 0.983 229 Q HN 0.601 nan 8.270 nan 0.000 0.482 230 Q N 0.132 119.873 119.800 -0.098 0.000 2.204 230 Q HA 0.062 4.402 4.340 -0.000 0.000 0.198 230 Q C 0.363 176.024 176.000 -0.565 0.000 0.946 230 Q CA 1.220 56.820 55.803 -0.337 0.000 0.859 230 Q CB 0.236 28.740 28.738 -0.391 0.000 0.946 230 Q HN 0.475 nan 8.270 nan 0.000 0.474 231 F N -1.324 118.616 119.950 -0.016 0.000 2.683 231 F HA 0.523 5.050 4.527 -0.000 0.000 0.306 231 F C 0.625 176.421 175.800 -0.006 0.000 1.102 231 F CA 0.191 58.184 58.000 -0.012 0.000 1.244 231 F CB 1.174 40.164 39.000 -0.016 0.000 1.029 231 F HN 0.124 nan 8.300 nan 0.000 0.545 232 A N -0.934 121.954 122.820 0.112 0.000 2.665 232 A HA 0.225 4.545 4.320 -0.000 0.000 0.268 232 A C 0.378 178.001 177.584 0.065 0.000 1.044 232 A CA -0.196 51.897 52.037 0.094 0.000 0.993 232 A CB 0.012 19.081 19.000 0.114 0.000 1.229 232 A HN 0.160 nan 8.150 nan 0.000 0.576 233 D N 0.989 121.408 120.400 0.032 0.000 2.708 233 D HA -0.219 4.421 4.640 -0.000 0.000 0.236 233 D C 0.186 176.514 176.300 0.046 0.000 1.146 233 D CA 1.368 55.379 54.000 0.020 0.000 0.662 233 D CB -1.632 39.175 40.800 0.011 0.000 1.059 233 D HN 0.795 nan 8.370 nan 0.000 0.428 234 N N -0.296 118.455 118.700 0.086 0.000 2.681 234 N HA -0.233 4.507 4.740 -0.000 0.000 0.250 234 N C -0.441 175.151 175.510 0.136 0.000 1.133 234 N CA 0.804 53.948 53.050 0.157 0.000 0.732 234 N CB -0.303 38.265 38.487 0.134 0.000 1.107 234 N HN 0.291 nan 8.380 nan 0.000 0.559 235 D N 0.868 121.331 120.400 0.105 0.000 2.483 235 D HA 0.177 4.817 4.640 -0.000 0.000 0.220 235 D C 1.281 177.651 176.300 0.118 0.000 1.173 235 D CA -0.224 53.827 54.000 0.085 0.000 0.964 235 D CB 0.578 41.416 40.800 0.064 0.000 1.046 235 D HN -0.013 nan 8.370 nan 0.000 0.517 236 V N 3.027 123.013 119.914 0.120 0.000 2.428 236 V HA -0.355 3.765 4.120 -0.000 0.000 0.255 236 V C 2.527 178.691 176.094 0.117 0.000 1.080 236 V CA 2.347 64.712 62.300 0.108 0.000 1.083 236 V CB -0.873 30.995 31.823 0.075 0.000 0.665 236 V HN 0.653 nan 8.190 nan 0.000 0.461 237 S N 0.466 116.222 115.700 0.093 0.000 2.447 237 S HA -0.166 4.304 4.470 -0.000 0.000 0.233 237 S C 1.859 176.517 174.600 0.096 0.000 1.006 237 S CA 1.092 59.343 58.200 0.086 0.000 0.957 237 S CB -0.448 62.789 63.200 0.062 0.000 0.773 237 S HN 0.683 nan 8.310 nan 0.000 0.507 238 R N -0.500 120.064 120.500 0.107 0.000 2.297 238 R HA 0.272 4.612 4.340 -0.000 0.000 0.197 238 R C -0.404 175.947 176.300 0.084 0.000 0.943 238 R CA -0.046 56.103 56.100 0.081 0.000 1.038 238 R CB -0.164 30.176 30.300 0.066 0.000 0.957 238 R HN 0.420 nan 8.270 nan 0.000 0.484 239 F N 2.287 122.230 119.950 -0.012 0.000 2.464 239 F HA 0.128 4.655 4.527 -0.000 0.000 0.353 239 F C 0.994 176.762 175.800 -0.053 0.000 1.191 239 F CA -0.172 57.806 58.000 -0.038 0.000 1.147 239 F CB 0.445 39.413 39.000 -0.052 0.000 1.294 239 F HN -0.233 nan 8.300 nan 0.000 0.583 240 K N 3.555 123.908 120.400 -0.078 0.000 2.078 240 K HA 0.396 4.716 4.320 -0.000 0.000 0.203 240 K C 0.248 176.796 176.600 -0.088 0.000 1.043 240 K CA 0.796 57.050 56.287 -0.054 0.000 0.960 240 K CB 0.149 32.601 32.500 -0.080 0.000 0.761 240 K HN 0.526 nan 8.250 nan 0.000 0.448 241 A N 0.495 123.191 122.820 -0.205 0.000 2.608 241 A HA 0.532 4.852 4.320 -0.000 0.000 0.292 241 A C -1.477 175.906 177.584 -0.336 0.000 1.066 241 A CA -0.765 51.117 52.037 -0.259 0.000 0.676 241 A CB 1.573 20.407 19.000 -0.276 0.000 1.277 241 A HN -0.007 nan 8.150 nan 0.000 0.413 242 V N -1.186 118.493 119.914 -0.392 0.000 2.971 242 V HA 0.985 5.105 4.120 -0.000 0.000 0.309 242 V C -1.094 174.708 176.094 -0.486 0.000 1.130 242 V CA -0.840 61.242 62.300 -0.363 0.000 0.964 242 V CB 1.802 33.581 31.823 -0.073 0.000 1.029 242 V HN 1.310 nan 8.190 nan 0.000 0.427 243 K N 2.985 123.009 120.400 -0.626 0.000 2.468 243 K HA 0.956 5.276 4.320 -0.000 0.000 0.252 243 K C -0.933 175.457 176.600 -0.351 0.000 0.932 243 K CA 0.347 56.362 56.287 -0.453 0.000 0.794 243 K CB 1.908 34.031 32.500 -0.627 0.000 1.241 243 K HN 1.809 nan 8.250 nan 0.000 0.428 244 A N 3.278 125.956 122.820 -0.236 0.000 2.594 244 A HA 0.759 5.079 4.320 -0.000 0.000 0.295 244 A C -1.604 175.666 177.584 -0.523 0.000 1.071 244 A CA -0.844 50.988 52.037 -0.342 0.000 0.685 244 A CB 1.506 20.447 19.000 -0.098 0.000 1.285 244 A HN 0.712 nan 8.150 nan 0.000 0.405 245 R N 1.190 121.395 120.500 -0.493 0.000 2.494 245 R HA 0.659 4.999 4.340 -0.000 0.000 0.305 245 R C -1.755 174.281 176.300 -0.440 0.000 0.959 245 R CA -0.486 55.352 56.100 -0.436 0.000 0.864 245 R CB 0.697 30.866 30.300 -0.219 0.000 1.159 245 R HN 0.525 nan 8.270 nan 0.000 0.446 246 F N 2.814 122.712 119.950 -0.087 0.000 2.396 246 F HA 0.500 5.027 4.527 -0.000 0.000 0.343 246 F C 0.888 176.652 175.800 -0.060 0.000 1.104 246 F CA 0.008 57.960 58.000 -0.080 0.000 1.161 246 F CB 1.657 40.587 39.000 -0.117 0.000 1.146 246 F HN 0.714 nan 8.300 nan 0.000 0.522 247 A N 3.367 126.275 122.820 0.146 0.000 3.324 247 A HA 0.486 4.806 4.320 -0.000 0.000 0.196 247 A C 0.137 177.758 177.584 0.061 0.000 1.506 247 A CA -0.613 51.466 52.037 0.069 0.000 1.687 247 A CB 0.241 19.263 19.000 0.037 0.000 1.570 247 A HN 0.570 nan 8.150 nan 0.000 0.533 248 K N 0.744 121.172 120.400 0.045 0.000 2.336 248 K HA 0.315 4.635 4.320 -0.000 0.000 0.262 248 K C -2.404 174.183 176.600 -0.022 0.000 0.992 248 K CA -1.158 55.151 56.287 0.037 0.000 0.927 248 K CB -0.237 32.293 32.500 0.050 0.000 0.956 248 K HN 0.272 nan 8.250 nan 0.000 0.495 249 P HA 0.098 nan 4.420 nan 0.000 0.272 249 P C -0.960 176.143 177.300 -0.328 0.000 1.240 249 P CA -0.399 62.508 63.100 -0.322 0.000 0.791 249 P CB 0.617 31.979 31.700 -0.564 0.000 0.978 250 V N 1.363 120.998 119.914 -0.467 0.000 2.709 250 V HA 0.342 4.462 4.120 -0.000 0.000 0.308 250 V C -1.006 174.804 176.094 -0.474 0.000 1.062 250 V CA -0.494 61.615 62.300 -0.317 0.000 0.901 250 V CB 1.391 33.090 31.823 -0.207 0.000 1.003 250 V HN 0.370 nan 8.190 nan 0.000 0.425 251 Y N 4.093 124.335 120.300 -0.097 0.000 2.341 251 Y HA 0.469 5.019 4.550 -0.000 0.000 0.337 251 Y C -2.203 173.656 175.900 -0.069 0.000 1.014 251 Y CA -2.970 55.083 58.100 -0.077 0.000 1.111 251 Y CB 1.325 39.754 38.460 -0.051 0.000 1.194 251 Y HN 0.438 nan 8.280 nan 0.000 0.462 252 P HA 0.015 nan 4.420 nan 0.000 0.256 252 P C 0.765 178.088 177.300 0.039 0.000 1.173 252 P CA 1.922 65.040 63.100 0.030 0.000 0.768 252 P CB 0.273 32.005 31.700 0.053 0.000 0.758 253 G N 2.088 110.888 108.800 0.001 0.000 2.352 253 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.204 253 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.204 253 G C 0.220 175.112 174.900 -0.012 0.000 1.004 253 G CA -0.483 44.618 45.100 0.002 0.000 0.648 253 G HN 0.519 nan 8.290 nan 0.000 0.491 254 Q N 0.608 120.403 119.800 -0.008 0.000 2.584 254 Q HA 0.506 4.846 4.340 -0.000 0.000 0.218 254 Q C -0.385 175.577 176.000 -0.065 0.000 1.079 254 Q CA 0.701 56.495 55.803 -0.015 0.000 1.008 254 Q CB 0.445 29.198 28.738 0.024 0.000 1.267 254 Q HN 0.208 nan 8.270 nan 0.000 0.586 255 T N 1.506 116.027 114.554 -0.055 0.000 2.770 255 T HA 0.418 4.768 4.350 -0.000 0.000 0.283 255 T C -0.119 174.530 174.700 -0.086 0.000 0.988 255 T CA -0.550 61.505 62.100 -0.075 0.000 0.957 255 T CB 0.357 69.200 68.868 -0.042 0.000 0.930 255 T HN 0.266 nan 8.240 nan 0.000 0.443 256 L N 3.065 124.204 121.223 -0.140 0.000 2.436 256 L HA 0.446 4.786 4.340 -0.000 0.000 0.265 256 L C 0.563 177.402 176.870 -0.051 0.000 1.168 256 L CA -0.433 54.336 54.840 -0.119 0.000 0.815 256 L CB 0.628 42.559 42.059 -0.214 0.000 1.109 256 L HN 0.528 nan 8.230 nan 0.000 0.462 257 Q N 1.084 120.876 119.800 -0.013 0.000 2.397 257 Q HA 0.283 4.623 4.340 -0.000 0.000 0.260 257 Q C -1.411 174.614 176.000 0.041 0.000 1.002 257 Q CA -0.337 55.471 55.803 0.008 0.000 0.716 257 Q CB 1.708 30.454 28.738 0.013 0.000 1.258 257 Q HN 0.584 nan 8.270 nan 0.000 0.477 258 T N 3.285 117.863 114.554 0.039 0.000 2.738 258 T HA 0.258 4.608 4.350 -0.000 0.000 0.298 258 T C -0.566 174.168 174.700 0.057 0.000 0.962 258 T CA -0.427 61.722 62.100 0.081 0.000 0.972 258 T CB 0.569 69.459 68.868 0.037 0.000 0.928 258 T HN 0.431 nan 8.240 nan 0.000 0.474 259 E N 3.755 124.009 120.200 0.090 0.000 2.249 259 E HA 0.521 4.871 4.350 -0.000 0.000 0.280 259 E C -0.446 176.100 176.600 -0.091 0.000 1.016 259 E CA -0.428 55.911 56.400 -0.102 0.000 0.830 259 E CB 1.280 30.899 29.700 -0.135 0.000 1.081 259 E HN 0.510 nan 8.360 nan 0.000 0.395 260 M N 2.232 121.636 119.600 -0.327 0.000 2.518 260 M HA 0.477 4.957 4.480 -0.000 0.000 0.300 260 M C -1.265 174.833 176.300 -0.337 0.000 1.175 260 M CA -0.660 54.591 55.300 -0.082 0.000 0.890 260 M CB 2.359 35.046 32.600 0.146 0.000 1.710 260 M HN 0.368 nan 8.290 nan 0.000 0.453 261 W N 2.012 123.312 121.300 0.000 0.000 2.715 261 W HA 0.421 5.081 4.660 -0.000 0.000 0.331 261 W C -0.710 175.717 176.519 -0.154 0.000 1.031 261 W CA -0.752 56.569 57.345 -0.039 0.000 1.237 261 W CB 1.842 31.290 29.460 -0.020 0.000 1.378 261 W HN 0.532 nan 8.180 nan 0.000 0.454 262 K N 3.064 123.434 120.400 -0.050 0.000 2.248 262 K HA 0.172 4.492 4.320 -0.000 0.000 0.281 262 K C -0.206 176.409 176.600 0.024 0.000 1.054 262 K CA 0.102 56.288 56.287 -0.169 0.000 0.903 262 K CB 0.896 33.263 32.500 -0.222 0.000 1.077 262 K HN 0.308 nan 8.250 nan 0.000 0.474 263 E N 3.745 123.979 120.200 0.056 0.000 2.795 263 E HA 0.195 4.545 4.350 -0.000 0.000 0.226 263 E C 0.405 177.017 176.600 0.021 0.000 1.088 263 E CA -0.109 56.332 56.400 0.068 0.000 0.812 263 E CB 1.151 30.936 29.700 0.143 0.000 1.328 263 E HN 1.036 nan 8.360 nan 0.000 0.410 264 G N 3.966 112.770 108.800 0.007 0.000 2.536 264 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.277 264 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.277 264 G C 0.649 175.537 174.900 -0.020 0.000 1.155 264 G CA 0.362 45.460 45.100 -0.004 0.000 0.960 264 G HN 0.490 nan 8.290 nan 0.000 0.544 265 N N 0.686 119.364 118.700 -0.037 0.000 2.280 265 N HA 0.233 4.973 4.740 -0.000 0.000 0.192 265 N C 0.777 176.231 175.510 -0.093 0.000 1.109 265 N CA 0.200 53.219 53.050 -0.051 0.000 0.855 265 N CB 0.460 38.922 38.487 -0.042 0.000 0.974 265 N HN 0.516 nan 8.380 nan 0.000 0.482 266 R N 1.667 122.099 120.500 -0.113 0.000 2.295 266 R HA 0.293 4.633 4.340 -0.000 0.000 0.324 266 R C -1.153 175.044 176.300 -0.172 0.000 0.968 266 R CA -0.463 55.526 56.100 -0.185 0.000 0.837 266 R CB 0.484 30.597 30.300 -0.312 0.000 1.133 266 R HN -0.062 nan 8.270 nan 0.000 0.450 267 I N 5.775 126.246 120.570 -0.165 0.000 2.306 267 I HA 0.221 4.391 4.170 -0.000 0.000 0.288 267 I C 0.323 176.469 176.117 0.048 0.000 1.036 267 I CA -0.512 60.698 61.300 -0.151 0.000 1.221 267 I CB 0.743 38.580 38.000 -0.272 0.000 1.385 267 I HN 0.615 nan 8.210 nan 0.000 0.472 268 H N 7.049 126.211 119.070 0.152 0.000 2.582 268 H HA 0.420 4.976 4.556 0.000 0.000 0.345 268 H C -0.548 175.080 175.328 0.499 0.000 1.104 268 H CA 0.136 56.331 56.048 0.245 0.000 1.390 268 H CB 1.480 31.293 29.762 0.085 0.000 1.461 268 H HN 0.518 nan 8.280 nan 0.000 0.551 269 F N -0.178 119.980 119.950 0.347 0.000 2.645 269 F HA 0.466 4.993 4.527 -0.000 0.000 0.310 269 F C -1.398 174.585 175.800 0.304 0.000 1.102 269 F CA -1.017 57.204 58.000 0.370 0.000 0.952 269 F CB 1.926 41.029 39.000 0.173 0.000 1.326 269 F HN 0.381 nan 8.300 nan 0.000 0.456 270 Q N 1.113 121.213 119.800 0.500 0.000 2.359 270 Q HA 0.650 4.990 4.340 -0.000 0.000 0.274 270 Q C -1.792 174.400 176.000 0.321 0.000 1.074 270 Q CA -0.813 55.153 55.803 0.273 0.000 0.810 270 Q CB 2.863 31.804 28.738 0.339 0.000 1.342 270 Q HN 0.916 nan 8.270 nan 0.000 0.427 271 T N 2.842 117.531 114.554 0.225 0.000 2.824 271 T HA 0.565 4.915 4.350 -0.000 0.000 0.282 271 T C -0.857 173.910 174.700 0.112 0.000 0.993 271 T CA -0.722 61.491 62.100 0.188 0.000 0.967 271 T CB 1.455 70.450 68.868 0.212 0.000 0.960 271 T HN 0.418 nan 8.240 nan 0.000 0.441 272 K N 1.011 121.459 120.400 0.080 0.000 2.349 272 K HA 0.782 5.102 4.320 -0.000 0.000 0.243 272 K C -1.172 175.442 176.600 0.024 0.000 1.058 272 K CA -1.047 55.272 56.287 0.053 0.000 0.871 272 K CB 2.026 34.559 32.500 0.055 0.000 1.337 272 K HN 0.223 nan 8.250 nan 0.000 0.469 273 V N 2.661 122.587 119.914 0.020 0.000 2.284 273 V HA 0.081 4.201 4.120 -0.000 0.000 0.274 273 V C -0.352 175.749 176.094 0.011 0.000 1.023 273 V CA -0.648 61.656 62.300 0.007 0.000 0.808 273 V CB 1.070 32.905 31.823 0.020 0.000 1.035 273 V HN 0.574 nan 8.190 nan 0.000 0.445 274 Q N 4.067 123.868 119.800 0.001 0.000 2.283 274 Q HA 0.060 4.400 4.340 -0.000 0.000 0.269 274 Q C 0.221 176.222 176.000 0.002 0.000 1.187 274 Q CA 1.113 56.918 55.803 0.003 0.000 0.922 274 Q CB 0.331 29.066 28.738 -0.004 0.000 1.323 274 Q HN 0.944 nan 8.270 nan 0.000 0.432 275 E N 0.955 121.160 120.200 0.008 0.000 1.187 275 E HA -0.113 4.237 4.350 -0.000 0.000 0.210 275 E C 0.443 177.050 176.600 0.011 0.000 1.048 275 E CA 0.914 57.318 56.400 0.006 0.000 0.985 275 E CB -0.444 29.259 29.700 0.005 0.000 4.809 275 E HN 0.702 nan 8.360 nan 0.000 0.633 276 T N -3.036 111.530 114.554 0.020 0.000 2.966 276 T HA 0.387 4.737 4.350 -0.000 0.000 0.254 276 T C 1.584 176.301 174.700 0.028 0.000 0.961 276 T CA 0.966 63.082 62.100 0.026 0.000 0.915 276 T CB 1.184 70.076 68.868 0.040 0.000 1.186 276 T HN 0.585 nan 8.240 nan 0.000 0.505 277 G N 1.988 110.805 108.800 0.028 0.000 2.184 277 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.264 277 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.264 277 G C -0.301 174.621 174.900 0.037 0.000 0.975 277 G CA 0.188 45.306 45.100 0.030 0.000 0.642 277 G HN 0.620 nan 8.290 nan 0.000 0.536 278 D N 0.076 120.500 120.400 0.040 0.000 2.423 278 D HA 0.287 4.927 4.640 -0.000 0.000 0.238 278 D C 1.093 177.420 176.300 0.044 0.000 1.142 278 D CA 0.188 54.215 54.000 0.044 0.000 0.884 278 D CB 0.794 41.626 40.800 0.053 0.000 1.199 278 D HN 0.292 nan 8.370 nan 0.000 0.438 279 I N 2.081 122.677 120.570 0.043 0.000 2.312 279 I HA -0.037 4.133 4.170 -0.000 0.000 0.291 279 I C 1.568 177.713 176.117 0.045 0.000 1.031 279 I CA -0.400 60.928 61.300 0.047 0.000 1.293 279 I CB 1.326 39.349 38.000 0.040 0.000 1.403 279 I HN 0.227 nan 8.210 nan 0.000 0.484 280 V N 5.389 125.336 119.914 0.054 0.000 3.431 280 V HA 0.357 4.477 4.120 -0.000 0.000 0.253 280 V C 0.646 176.804 176.094 0.106 0.000 1.184 280 V CA 0.506 62.844 62.300 0.062 0.000 1.104 280 V CB 0.089 31.936 31.823 0.039 0.000 0.799 280 V HN 0.509 nan 8.190 nan 0.000 0.462 281 I N 1.905 122.528 120.570 0.089 0.000 2.534 281 I HA 0.584 4.754 4.170 -0.000 0.000 0.288 281 I C -0.529 175.561 176.117 -0.045 0.000 1.077 281 I CA -0.171 61.157 61.300 0.047 0.000 1.051 281 I CB 2.269 40.351 38.000 0.137 0.000 1.234 281 I HN 0.349 nan 8.210 nan 0.000 0.425 282 S N 3.969 119.593 115.700 -0.125 0.000 2.671 282 S HA 0.495 4.964 4.470 -0.000 0.000 0.299 282 S C 0.050 174.521 174.600 -0.215 0.000 1.116 282 S CA -0.752 57.363 58.200 -0.141 0.000 0.912 282 S CB 1.894 65.043 63.200 -0.085 0.000 1.130 282 S HN 0.714 nan 8.310 nan 0.000 0.501 283 N N 0.084 118.674 118.700 -0.184 0.000 2.708 283 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 283 N C 0.061 175.447 175.510 -0.207 0.000 1.017 283 N CA 1.037 53.992 53.050 -0.158 0.000 0.742 283 N CB -1.526 36.896 38.487 -0.109 0.000 0.943 283 N HN 0.985 nan 8.380 nan 0.000 0.539 284 A N 0.049 122.614 122.820 -0.424 0.000 2.269 284 A HA 0.840 5.160 4.320 -0.000 0.000 0.327 284 A C -0.171 177.147 177.584 -0.444 0.000 1.112 284 A CA -0.395 51.241 52.037 -0.668 0.000 0.865 284 A CB 1.112 19.253 19.000 -1.433 0.000 1.227 284 A HN 0.453 nan 8.150 nan 0.000 0.498 285 Y N -3.033 117.090 120.300 -0.296 0.000 2.779 285 Y HA 0.621 5.171 4.550 -0.000 0.000 0.340 285 Y C -1.442 174.485 175.900 0.045 0.000 1.252 285 Y CA -1.229 56.827 58.100 -0.073 0.000 1.072 285 Y CB 0.888 39.155 38.460 -0.322 0.000 1.343 285 Y HN 1.286 nan 8.280 nan 0.000 0.450 286 V N 1.793 121.822 119.914 0.193 0.000 2.711 286 V HA 0.515 4.635 4.120 -0.000 0.000 0.304 286 V C -1.887 174.146 176.094 -0.101 0.000 1.097 286 V CA -0.461 61.772 62.300 -0.111 0.000 0.906 286 V CB 1.814 33.418 31.823 -0.364 0.000 1.015 286 V HN 0.878 nan 8.190 nan 0.000 0.427 287 D N 6.474 126.802 120.400 -0.120 0.000 2.249 287 D HA 0.556 5.196 4.640 -0.000 0.000 0.246 287 D C -0.093 176.074 176.300 -0.222 0.000 1.114 287 D CA 0.184 54.110 54.000 -0.123 0.000 0.854 287 D CB 2.009 42.786 40.800 -0.039 0.000 1.132 287 D HN 0.564 nan 8.370 nan 0.000 0.461 288 L N 0.763 121.889 121.223 -0.161 0.000 2.347 288 L HA 0.795 5.135 4.340 -0.000 0.000 0.268 288 L C 0.498 177.333 176.870 -0.058 0.000 1.019 288 L CA -0.950 53.816 54.840 -0.123 0.000 0.806 288 L CB 1.239 43.250 42.059 -0.080 0.000 1.339 288 L HN 0.343 nan 8.230 nan 0.000 0.463 289 A N 0.000 122.806 122.820 -0.024 0.000 2.254 289 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 289 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 289 A CB 0.000 19.004 19.000 0.007 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486