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 2ztv_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVAVVT GSTSGIGLGI ATALAAQGAD IVLNGFGDAA EIEKVRAGLA DATA SEQUENCE AQHGVKVLYD GADLSKGEAV RGLVDNAVRQ MGRIDILVNN AGIQHTALIE DATA SEQUENCE DFPTEKWDAI LALNLSAVFH GTAAALPHMK KQGFGRIINI ASAHGLVASA DATA SEQUENCE NKSAYVAAKH GVVGFTKVTA LETAGQGITA NAICPGWVRT PLVEKQISXX DATA SEQUENCE XXXXXVDQET AARELLSEKQ PSLQFVTPEQ LGGTAVFLAS DAAAQITGTT DATA SEQUENCE VSVDGGWTAR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 L N 0.618 121.825 121.223 -0.027 0.000 3.288 2 L HA 0.318 4.621 4.340 -0.062 0.000 0.293 2 L C -0.107 176.733 176.870 -0.049 0.000 1.294 2 L CA -0.235 54.579 54.840 -0.043 0.000 1.006 2 L CB 0.486 42.532 42.059 -0.022 0.000 1.407 2 L HN 0.547 nan 8.230 nan 0.000 0.592 3 K N 0.687 121.060 120.400 -0.044 0.000 2.451 3 K HA 0.310 4.593 4.320 -0.062 0.000 0.280 3 K C 1.257 177.823 176.600 -0.057 0.000 1.020 3 K CA 0.941 57.205 56.287 -0.038 0.000 1.008 3 K CB 0.567 33.049 32.500 -0.029 0.000 0.917 3 K HN 0.326 nan 8.250 nan 0.000 0.478 4 G N 2.125 110.897 108.800 -0.047 0.000 2.199 4 G HA2 -0.279 3.644 3.960 -0.062 0.000 0.254 4 G HA3 -0.279 3.644 3.960 -0.062 0.000 0.254 4 G C -0.116 174.744 174.900 -0.067 0.000 0.982 4 G CA -0.029 45.037 45.100 -0.056 0.000 0.632 4 G HN 0.514 nan 8.290 nan 0.000 0.529 5 K N -0.100 120.260 120.400 -0.067 0.000 2.095 5 K HA 0.679 4.962 4.320 -0.062 0.000 0.252 5 K C -0.380 176.206 176.600 -0.023 0.000 0.977 5 K CA -0.686 55.566 56.287 -0.059 0.000 0.900 5 K CB 2.533 34.990 32.500 -0.071 0.000 1.060 5 K HN 0.034 nan 8.250 nan 0.000 0.449 6 V N 1.378 121.288 119.914 -0.006 0.000 2.540 6 V HA 0.504 4.587 4.120 -0.062 0.000 0.302 6 V C -0.746 175.356 176.094 0.013 0.000 1.035 6 V CA -0.856 61.442 62.300 -0.002 0.000 0.873 6 V CB 1.512 33.326 31.823 -0.014 0.000 0.992 6 V HN 0.894 nan 8.190 nan 0.000 0.428 7 A N 4.544 127.369 122.820 0.009 0.000 2.330 7 A HA 0.837 5.120 4.320 -0.062 0.000 0.313 7 A C -0.856 176.730 177.584 0.003 0.000 1.124 7 A CA -0.540 51.505 52.037 0.012 0.000 0.774 7 A CB 1.580 20.588 19.000 0.012 0.000 1.198 7 A HN 0.632 nan 8.150 nan 0.000 0.465 8 V N 3.234 123.148 119.914 -0.001 0.000 2.394 8 V HA 0.414 4.497 4.120 -0.062 0.000 0.282 8 V C -0.337 175.754 176.094 -0.005 0.000 1.031 8 V CA -0.312 61.983 62.300 -0.008 0.000 0.881 8 V CB 1.390 33.202 31.823 -0.019 0.000 0.982 8 V HN 0.624 nan 8.190 nan 0.000 0.451 9 V N 4.363 124.276 119.914 -0.002 0.000 2.378 9 V HA 0.403 4.486 4.120 -0.062 0.000 0.288 9 V C 0.447 176.534 176.094 -0.012 0.000 1.016 9 V CA -0.616 61.682 62.300 -0.004 0.000 0.840 9 V CB 1.912 33.738 31.823 0.003 0.000 0.994 9 V HN 0.987 nan 8.190 nan 0.000 0.431 10 T N 0.967 115.506 114.554 -0.025 0.000 2.913 10 T HA 0.498 4.811 4.350 -0.062 0.000 0.297 10 T C 1.043 175.714 174.700 -0.050 0.000 1.029 10 T CA 0.404 62.477 62.100 -0.046 0.000 1.104 10 T CB 1.252 70.085 68.868 -0.059 0.000 0.964 10 T HN 2.002 nan 8.240 nan 0.000 0.532 11 G N 1.888 110.640 108.800 -0.079 0.000 2.371 11 G HA2 -0.229 3.694 3.960 -0.062 0.000 0.299 11 G HA3 -0.229 3.694 3.960 -0.062 0.000 0.299 11 G C 0.432 175.313 174.900 -0.032 0.000 1.014 11 G CA 0.257 45.307 45.100 -0.084 0.000 1.097 11 G HN 1.629 nan 8.290 nan 0.000 0.512 12 S N -1.493 114.205 115.700 -0.003 0.000 2.575 12 S HA 0.246 4.679 4.470 -0.062 0.000 0.237 12 S C 1.747 176.361 174.600 0.023 0.000 0.975 12 S CA 0.793 59.001 58.200 0.015 0.000 0.960 12 S CB 0.469 63.683 63.200 0.024 0.000 0.822 12 S HN 1.066 nan 8.310 nan 0.000 0.472 13 T N -0.408 114.158 114.554 0.019 0.000 3.113 13 T HA 0.239 4.552 4.350 -0.062 0.000 0.256 13 T C 0.803 175.500 174.700 -0.004 0.000 1.131 13 T CA 0.542 62.641 62.100 -0.001 0.000 1.074 13 T CB -0.399 68.462 68.868 -0.012 0.000 0.944 13 T HN 0.644 nan 8.240 nan 0.000 0.516 14 S N -1.541 114.162 115.700 0.005 0.000 2.661 14 S HA 0.667 5.100 4.470 -0.062 0.000 0.268 14 S C 0.477 175.085 174.600 0.013 0.000 1.162 14 S CA -0.316 57.889 58.200 0.009 0.000 0.817 14 S CB 1.131 64.338 63.200 0.013 0.000 1.141 14 S HN 1.315 nan 8.310 nan 0.000 0.477 15 G N 1.165 109.975 108.800 0.016 0.000 2.566 15 G HA2 -0.265 3.658 3.960 -0.062 0.000 0.280 15 G HA3 -0.265 3.658 3.960 -0.062 0.000 0.280 15 G C 0.686 175.601 174.900 0.025 0.000 1.225 15 G CA 0.331 45.444 45.100 0.022 0.000 0.966 15 G HN 1.294 nan 8.290 nan 0.000 0.560 16 I N 1.632 122.220 120.570 0.030 0.000 2.163 16 I HA -0.100 4.033 4.170 -0.062 0.000 0.243 16 I C 3.133 179.264 176.117 0.022 0.000 1.085 16 I CA 2.076 63.394 61.300 0.031 0.000 1.347 16 I CB -0.806 37.216 38.000 0.036 0.000 1.044 16 I HN 0.672 nan 8.210 nan 0.000 0.408 17 G N 0.963 109.772 108.800 0.015 0.000 2.440 17 G HA2 -0.272 3.651 3.960 -0.062 0.000 0.218 17 G HA3 -0.272 3.651 3.960 -0.062 0.000 0.218 17 G C 1.637 176.545 174.900 0.013 0.000 1.154 17 G CA 0.643 45.748 45.100 0.009 0.000 0.767 17 G HN 0.250 nan 8.290 nan 0.000 0.552 18 L N 1.683 122.915 121.223 0.015 0.000 2.083 18 L HA 0.141 4.444 4.340 -0.062 0.000 0.209 18 L C 2.782 179.663 176.870 0.020 0.000 1.083 18 L CA 2.213 57.064 54.840 0.018 0.000 0.752 18 L CB -1.015 41.054 42.059 0.016 0.000 0.899 18 L HN 0.170 nan 8.230 nan 0.000 0.433 19 G N -0.371 108.442 108.800 0.021 0.000 2.418 19 G HA2 -0.242 3.681 3.960 -0.062 0.000 0.217 19 G HA3 -0.242 3.681 3.960 -0.062 0.000 0.217 19 G C 1.642 176.551 174.900 0.016 0.000 1.158 19 G CA 1.153 46.267 45.100 0.023 0.000 0.771 19 G HN 0.469 nan 8.290 nan 0.000 0.545 20 I N 1.260 121.839 120.570 0.015 0.000 2.202 20 I HA -0.133 4.000 4.170 -0.062 0.000 0.242 20 I C 3.311 179.428 176.117 -0.001 0.000 1.091 20 I CA 0.942 62.248 61.300 0.010 0.000 1.368 20 I CB -0.256 37.751 38.000 0.012 0.000 1.058 20 I HN 0.239 nan 8.210 nan 0.000 0.410 21 A N 0.428 123.249 122.820 0.002 0.000 1.908 21 A HA -0.223 4.060 4.320 -0.062 0.000 0.218 21 A C 2.383 179.952 177.584 -0.024 0.000 1.181 21 A CA 2.555 54.591 52.037 -0.003 0.000 0.627 21 A CB -1.170 17.838 19.000 0.013 0.000 0.818 21 A HN 0.391 nan 8.150 nan 0.000 0.445 22 T N 0.295 114.840 114.554 -0.015 0.000 2.684 22 T HA -0.065 4.248 4.350 -0.062 0.000 0.267 22 T C 2.204 176.827 174.700 -0.128 0.000 1.036 22 T CA 1.746 63.824 62.100 -0.036 0.000 1.148 22 T CB -0.469 68.414 68.868 0.025 0.000 0.863 22 T HN 0.618 nan 8.240 nan 0.000 0.436 23 A N 0.961 123.740 122.820 -0.068 0.000 1.930 23 A HA 0.053 4.336 4.320 -0.062 0.000 0.217 23 A C 2.292 179.820 177.584 -0.093 0.000 1.175 23 A CA 1.100 53.095 52.037 -0.071 0.000 0.627 23 A CB -0.745 18.246 19.000 -0.015 0.000 0.815 23 A HN 0.480 nan 8.150 nan 0.000 0.443 24 L N -0.894 120.286 121.223 -0.072 0.000 2.093 24 L HA -0.142 4.161 4.340 -0.062 0.000 0.208 24 L C 3.072 179.880 176.870 -0.104 0.000 1.085 24 L CA 0.905 55.709 54.840 -0.060 0.000 0.755 24 L CB -0.536 41.508 42.059 -0.026 0.000 0.904 24 L HN 0.420 nan 8.230 nan 0.000 0.435 25 A N 0.232 122.954 122.820 -0.163 0.000 1.933 25 A HA -0.178 4.105 4.320 -0.062 0.000 0.218 25 A C 2.481 179.847 177.584 -0.362 0.000 1.175 25 A CA 1.737 53.644 52.037 -0.217 0.000 0.628 25 A CB -0.650 18.227 19.000 -0.205 0.000 0.814 25 A HN 0.397 nan 8.150 nan 0.000 0.444 26 A N -1.396 121.083 122.820 -0.568 0.000 2.067 26 A HA -0.072 4.211 4.320 -0.062 0.000 0.219 26 A C 1.844 179.359 177.584 -0.116 0.000 1.158 26 A CA 1.269 53.046 52.037 -0.433 0.000 0.661 26 A CB -0.220 18.594 19.000 -0.311 0.000 0.801 26 A HN 0.475 nan 8.150 nan 0.000 0.452 27 Q N -1.372 118.370 119.800 -0.096 0.000 2.360 27 Q HA 0.200 4.503 4.340 -0.062 0.000 0.202 27 Q C 1.109 177.093 176.000 -0.027 0.000 0.915 27 Q CA 0.747 56.528 55.803 -0.037 0.000 0.943 27 Q CB 0.351 29.075 28.738 -0.024 0.000 1.064 27 Q HN 0.945 nan 8.270 nan 0.000 0.511 28 G N 0.279 109.061 108.800 -0.031 0.000 2.179 28 G HA2 -0.218 3.705 3.960 -0.062 0.000 0.220 28 G HA3 -0.218 3.705 3.960 -0.062 0.000 0.220 28 G C 0.292 175.184 174.900 -0.014 0.000 0.990 28 G CA -0.037 45.058 45.100 -0.008 0.000 0.646 28 G HN 0.544 nan 8.290 nan 0.000 0.517 29 A N 0.341 123.146 122.820 -0.025 0.000 2.388 29 A HA 0.576 4.859 4.320 -0.062 0.000 0.257 29 A C 0.255 177.834 177.584 -0.008 0.000 1.095 29 A CA -0.025 52.001 52.037 -0.018 0.000 0.791 29 A CB 0.414 19.405 19.000 -0.015 0.000 1.029 29 A HN 0.229 nan 8.150 nan 0.000 0.489 30 D N 0.748 121.145 120.400 -0.004 0.000 2.362 30 D HA 0.401 5.004 4.640 -0.062 0.000 0.242 30 D C -0.033 176.269 176.300 0.004 0.000 1.132 30 D CA 0.505 54.507 54.000 0.004 0.000 0.907 30 D CB 0.835 41.635 40.800 -0.000 0.000 1.195 30 D HN 0.221 nan 8.370 nan 0.000 0.429 31 I N 1.024 121.602 120.570 0.013 0.000 2.608 31 I HA 0.224 4.357 4.170 -0.062 0.000 0.295 31 I C -0.296 175.833 176.117 0.020 0.000 1.049 31 I CA -0.888 60.421 61.300 0.015 0.000 1.063 31 I CB 1.842 39.855 38.000 0.023 0.000 1.248 31 I HN -0.014 nan 8.210 nan 0.000 0.424 32 V N 6.251 126.173 119.914 0.014 0.000 2.334 32 V HA 0.412 4.495 4.120 -0.062 0.000 0.281 32 V C 0.348 176.462 176.094 0.034 0.000 1.016 32 V CA -0.540 61.770 62.300 0.016 0.000 0.832 32 V CB 1.446 33.261 31.823 -0.013 0.000 0.999 32 V HN 0.449 nan 8.190 nan 0.000 0.439 33 L N 4.648 125.922 121.223 0.084 0.000 2.439 33 L HA 0.601 4.904 4.340 -0.062 0.000 0.261 33 L C 0.357 177.323 176.870 0.160 0.000 1.153 33 L CA -0.093 54.829 54.840 0.136 0.000 0.808 33 L CB 0.895 43.079 42.059 0.208 0.000 1.126 33 L HN 0.752 nan 8.230 nan 0.000 0.460 34 N N 0.153 118.950 118.700 0.162 0.000 2.504 34 N HA 0.595 5.298 4.740 -0.062 0.000 0.268 34 N C -1.000 174.570 175.510 0.100 0.000 1.184 34 N CA 0.277 53.374 53.050 0.079 0.000 0.875 34 N CB 2.595 41.052 38.487 -0.049 0.000 1.630 34 N HN 0.792 nan 8.380 nan 0.000 0.486 35 G N 0.970 109.821 108.800 0.085 0.000 2.369 35 G HA2 0.150 4.073 3.960 -0.062 0.000 0.295 35 G HA3 0.150 4.073 3.960 -0.062 0.000 0.295 35 G C -1.797 173.177 174.900 0.124 0.000 1.298 35 G CA -0.954 44.078 45.100 -0.112 0.000 0.940 35 G HN 0.399 nan 8.290 nan 0.000 0.536 36 F N 0.363 120.386 119.950 0.122 0.000 2.457 36 F HA 0.800 5.290 4.527 -0.062 0.000 0.330 36 F C 1.116 176.944 175.800 0.046 0.000 1.069 36 F CA 0.175 58.232 58.000 0.095 0.000 1.009 36 F CB 2.155 41.192 39.000 0.061 0.000 1.276 36 F HN 1.346 nan 8.300 nan 0.000 0.492 37 G N 0.788 109.731 108.800 0.238 0.000 2.362 37 G HA2 0.072 3.995 3.960 -0.062 0.000 0.288 37 G HA3 0.072 3.995 3.960 -0.062 0.000 0.288 37 G C -2.352 172.574 174.900 0.043 0.000 1.305 37 G CA -1.210 43.948 45.100 0.097 0.000 0.910 37 G HN 0.687 nan 8.290 nan 0.000 0.518 38 D N 0.151 120.554 120.400 0.006 0.000 2.390 38 D HA 0.569 5.172 4.640 -0.062 0.000 0.249 38 D C 1.494 177.773 176.300 -0.035 0.000 1.144 38 D CA 0.917 54.912 54.000 -0.008 0.000 0.880 38 D CB 1.410 42.204 40.800 -0.010 0.000 1.182 38 D HN 0.854 nan 8.370 nan 0.000 0.451 39 A N 3.938 126.748 122.820 -0.018 0.000 1.883 39 A HA -0.112 4.171 4.320 -0.062 0.000 0.217 39 A C 2.128 179.684 177.584 -0.046 0.000 1.186 39 A CA 2.013 54.034 52.037 -0.026 0.000 0.624 39 A CB -1.059 17.948 19.000 0.012 0.000 0.822 39 A HN 0.705 nan 8.150 nan 0.000 0.444 40 A N -0.455 122.347 122.820 -0.030 0.000 1.898 40 A HA -0.128 4.155 4.320 -0.062 0.000 0.216 40 A C 1.927 179.485 177.584 -0.044 0.000 1.181 40 A CA 1.555 53.574 52.037 -0.030 0.000 0.620 40 A CB -0.516 18.473 19.000 -0.017 0.000 0.819 40 A HN 0.628 nan 8.150 nan 0.000 0.442 41 E N -0.239 119.933 120.200 -0.047 0.000 2.077 41 E HA -0.150 4.163 4.350 -0.062 0.000 0.193 41 E C 1.877 178.427 176.600 -0.083 0.000 0.989 41 E CA 1.229 57.599 56.400 -0.050 0.000 0.800 41 E CB -0.289 29.388 29.700 -0.039 0.000 0.746 41 E HN 0.692 nan 8.360 nan 0.000 0.452 42 I N 0.926 121.414 120.570 -0.137 0.000 2.226 42 I HA -0.248 3.885 4.170 -0.062 0.000 0.245 42 I C 2.579 178.579 176.117 -0.196 0.000 1.100 42 I CA 1.060 62.213 61.300 -0.244 0.000 1.374 42 I CB -0.156 37.543 38.000 -0.503 0.000 1.057 42 I HN 0.069 nan 8.210 nan 0.000 0.413 43 E N 1.721 121.838 120.200 -0.137 0.000 2.077 43 E HA -0.269 4.044 4.350 -0.062 0.000 0.193 43 E C 2.080 178.654 176.600 -0.044 0.000 0.989 43 E CA 1.584 57.943 56.400 -0.069 0.000 0.800 43 E CB -0.183 29.497 29.700 -0.034 0.000 0.746 43 E HN 0.259 nan 8.360 nan 0.000 0.452 44 K N -0.197 120.177 120.400 -0.043 0.000 2.032 44 K HA -0.144 4.139 4.320 -0.062 0.000 0.209 44 K C 2.001 178.586 176.600 -0.024 0.000 1.048 44 K CA 1.717 57.987 56.287 -0.028 0.000 0.927 44 K CB -0.184 32.300 32.500 -0.027 0.000 0.712 44 K HN 0.099 nan 8.250 nan 0.000 0.441 45 V N 1.633 121.526 119.914 -0.035 0.000 2.255 45 V HA -0.264 3.819 4.120 -0.062 0.000 0.247 45 V C 2.666 178.757 176.094 -0.006 0.000 1.051 45 V CA 2.168 64.455 62.300 -0.022 0.000 1.018 45 V CB -0.680 31.122 31.823 -0.037 0.000 0.641 45 V HN 0.436 nan 8.190 nan 0.000 0.445 46 R N 0.275 120.765 120.500 -0.018 0.000 2.082 46 R HA -0.195 4.108 4.340 -0.062 0.000 0.234 46 R C 2.340 178.654 176.300 0.023 0.000 1.136 46 R CA 1.963 58.073 56.100 0.016 0.000 0.935 46 R CB -0.586 29.729 30.300 0.025 0.000 0.842 46 R HN 0.474 nan 8.270 nan 0.000 0.430 47 A N 0.209 123.035 122.820 0.011 0.000 1.940 47 A HA -0.096 4.187 4.320 -0.062 0.000 0.219 47 A C 2.366 179.954 177.584 0.006 0.000 1.176 47 A CA 1.837 53.880 52.037 0.010 0.000 0.631 47 A CB -1.176 17.825 19.000 0.003 0.000 0.814 47 A HN 0.622 nan 8.150 nan 0.000 0.446 48 G N -0.337 108.464 108.800 0.001 0.000 2.421 48 G HA2 -0.167 3.756 3.960 -0.062 0.000 0.216 48 G HA3 -0.167 3.756 3.960 -0.062 0.000 0.216 48 G C 1.571 176.470 174.900 -0.001 0.000 1.171 48 G CA 0.964 46.059 45.100 -0.007 0.000 0.775 48 G HN 0.416 nan 8.290 nan 0.000 0.543 49 L N 0.556 121.803 121.223 0.040 0.000 2.017 49 L HA -0.110 4.193 4.340 -0.062 0.000 0.208 49 L C 3.448 180.380 176.870 0.103 0.000 1.073 49 L CA 1.156 56.062 54.840 0.111 0.000 0.745 49 L CB -0.426 41.710 42.059 0.129 0.000 0.894 49 L HN 0.342 nan 8.230 nan 0.000 0.432 50 A N -0.181 122.676 122.820 0.062 0.000 1.883 50 A HA -0.206 4.077 4.320 -0.062 0.000 0.217 50 A C 2.458 180.057 177.584 0.024 0.000 1.186 50 A CA 1.903 53.970 52.037 0.051 0.000 0.624 50 A CB -0.673 18.348 19.000 0.036 0.000 0.822 50 A HN 0.449 nan 8.150 nan 0.000 0.444 51 A N -1.355 121.463 122.820 -0.004 0.000 1.897 51 A HA -0.100 4.183 4.320 -0.062 0.000 0.215 51 A C 2.142 179.683 177.584 -0.071 0.000 1.181 51 A CA 1.925 53.946 52.037 -0.027 0.000 0.620 51 A CB -0.448 18.536 19.000 -0.026 0.000 0.821 51 A HN 0.515 nan 8.150 nan 0.000 0.443 52 Q N -0.701 119.017 119.800 -0.137 0.000 2.119 52 Q HA -0.140 4.163 4.340 -0.062 0.000 0.201 52 Q C 1.455 177.220 176.000 -0.391 0.000 0.972 52 Q CA 1.782 57.400 55.803 -0.307 0.000 0.847 52 Q CB -0.205 28.252 28.738 -0.468 0.000 0.903 52 Q HN 0.775 nan 8.270 nan 0.000 0.433 53 H N -2.042 117.031 119.070 0.005 0.000 2.652 53 H HA 0.331 4.850 4.556 -0.062 0.000 0.274 53 H C 0.633 175.964 175.328 0.004 0.000 1.021 53 H CA 0.582 56.634 56.048 0.006 0.000 1.187 53 H CB 0.677 30.444 29.762 0.008 0.000 1.505 53 H HN 0.361 nan 8.280 nan 0.000 0.530 54 G N 1.885 110.723 108.800 0.065 0.000 2.273 54 G HA2 -0.249 3.674 3.960 -0.062 0.000 0.280 54 G HA3 -0.249 3.674 3.960 -0.062 0.000 0.280 54 G C 0.404 175.335 174.900 0.051 0.000 1.047 54 G CA 0.664 45.790 45.100 0.044 0.000 0.869 54 G HN 0.448 nan 8.290 nan 0.000 0.502 55 V N -4.147 115.806 119.914 0.064 0.000 3.126 55 V HA 0.868 4.951 4.120 -0.062 0.000 0.314 55 V C 0.352 176.469 176.094 0.038 0.000 1.138 55 V CA -1.383 60.946 62.300 0.047 0.000 1.034 55 V CB 1.937 33.791 31.823 0.052 0.000 1.075 55 V HN 0.429 nan 8.190 nan 0.000 0.442 56 K N 0.975 121.391 120.400 0.026 0.000 2.249 56 K HA 0.677 4.960 4.320 -0.062 0.000 0.280 56 K C -1.408 175.210 176.600 0.030 0.000 1.033 56 K CA -0.410 55.892 56.287 0.024 0.000 0.946 56 K CB 1.441 33.950 32.500 0.014 0.000 1.005 56 K HN 0.695 nan 8.250 nan 0.000 0.469 57 V N 5.992 125.928 119.914 0.037 0.000 2.482 57 V HA 0.306 4.389 4.120 -0.062 0.000 0.295 57 V C -0.809 175.319 176.094 0.057 0.000 1.026 57 V CA -0.986 61.343 62.300 0.048 0.000 0.856 57 V CB 1.267 33.125 31.823 0.058 0.000 1.001 57 V HN 0.721 nan 8.190 nan 0.000 0.424 58 L N 4.779 126.035 121.223 0.056 0.000 2.344 58 L HA 0.698 5.001 4.340 -0.062 0.000 0.272 58 L C -1.078 175.864 176.870 0.120 0.000 1.035 58 L CA -0.401 54.478 54.840 0.065 0.000 0.807 58 L CB 1.696 43.767 42.059 0.021 0.000 1.237 58 L HN 0.676 nan 8.230 nan 0.000 0.442 59 Y N 3.574 123.878 120.300 0.006 0.000 2.341 59 Y HA 0.516 5.029 4.550 -0.062 0.000 0.338 59 Y C -1.326 174.580 175.900 0.010 0.000 0.965 59 Y CA -0.909 57.196 58.100 0.009 0.000 1.108 59 Y CB 1.169 39.638 38.460 0.015 0.000 1.180 59 Y HN 0.662 nan 8.280 nan 0.000 0.458 60 D N 3.931 123.932 120.400 -0.665 0.000 2.471 60 D HA 0.263 4.866 4.640 -0.062 0.000 0.245 60 D C 0.416 176.281 176.300 -0.725 0.000 1.116 60 D CA -0.378 53.263 54.000 -0.599 0.000 0.853 60 D CB 1.516 42.162 40.800 -0.258 0.000 1.123 60 D HN 0.920 nan 8.370 nan 0.000 0.540 61 G N 2.514 110.867 108.800 -0.744 0.000 3.279 61 G HA2 0.302 4.225 3.960 -0.062 0.000 0.230 61 G HA3 0.302 4.225 3.960 -0.062 0.000 0.230 61 G C 0.735 175.631 174.900 -0.007 0.000 1.230 61 G CA 0.146 45.078 45.100 -0.279 0.000 0.891 61 G HN 0.667 nan 8.290 nan 0.000 0.518 62 A N 0.839 123.613 122.820 -0.076 0.000 2.580 62 A HA 0.206 4.489 4.320 -0.062 0.000 0.244 62 A C 0.363 177.985 177.584 0.064 0.000 1.045 62 A CA 0.046 52.078 52.037 -0.008 0.000 0.761 62 A CB 0.209 19.177 19.000 -0.054 0.000 0.962 62 A HN 0.286 nan 8.150 nan 0.000 0.512 63 D N 2.604 123.098 120.400 0.156 0.000 2.338 63 D HA 0.220 4.823 4.640 -0.062 0.000 0.255 63 D C 0.610 176.967 176.300 0.096 0.000 1.237 63 D CA -0.041 54.113 54.000 0.255 0.000 0.883 63 D CB 0.258 41.224 40.800 0.277 0.000 1.087 63 D HN 0.424 nan 8.370 nan 0.000 0.485 64 L N 2.828 124.071 121.223 0.033 0.000 2.612 64 L HA 0.010 4.313 4.340 -0.062 0.000 0.230 64 L C 1.992 178.872 176.870 0.017 0.000 1.140 64 L CA -0.112 54.723 54.840 -0.009 0.000 0.896 64 L CB -0.217 41.809 42.059 -0.055 0.000 1.065 64 L HN 0.285 nan 8.230 nan 0.000 0.447 65 S N -0.051 115.682 115.700 0.054 0.000 2.400 65 S HA -0.133 4.300 4.470 -0.062 0.000 0.232 65 S C 0.694 175.308 174.600 0.023 0.000 1.025 65 S CA 1.306 59.535 58.200 0.050 0.000 0.993 65 S CB -0.245 62.994 63.200 0.065 0.000 0.808 65 S HN 0.352 nan 8.310 nan 0.000 0.478 66 K N 1.250 121.648 120.400 -0.004 0.000 2.263 66 K HA 0.508 4.791 4.320 -0.062 0.000 0.272 66 K C 1.232 177.738 176.600 -0.157 0.000 1.033 66 K CA -0.010 56.242 56.287 -0.058 0.000 0.884 66 K CB 1.024 33.499 32.500 -0.041 0.000 1.107 66 K HN 0.073 nan 8.250 nan 0.000 0.460 67 G N 2.165 110.761 108.800 -0.341 0.000 2.450 67 G HA2 -0.311 3.612 3.960 -0.062 0.000 0.220 67 G HA3 -0.311 3.612 3.960 -0.062 0.000 0.220 67 G C 1.229 175.811 174.900 -0.531 0.000 1.130 67 G CA 0.712 45.271 45.100 -0.902 0.000 0.760 67 G HN 0.773 nan 8.290 nan 0.000 0.557 68 E N 0.461 120.477 120.200 -0.307 0.000 2.150 68 E HA 0.024 4.337 4.350 -0.062 0.000 0.193 68 E C 2.712 179.238 176.600 -0.123 0.000 0.985 68 E CA 0.814 57.108 56.400 -0.178 0.000 0.814 68 E CB -0.200 29.434 29.700 -0.111 0.000 0.752 68 E HN 0.348 nan 8.360 nan 0.000 0.466 69 A N 0.618 123.374 122.820 -0.107 0.000 1.930 69 A HA -0.102 4.181 4.320 -0.062 0.000 0.217 69 A C 2.359 179.901 177.584 -0.071 0.000 1.175 69 A CA 1.269 53.265 52.037 -0.068 0.000 0.627 69 A CB -0.539 18.438 19.000 -0.038 0.000 0.815 69 A HN 0.207 nan 8.150 nan 0.000 0.443 70 V N 0.425 120.285 119.914 -0.089 0.000 2.261 70 V HA -0.304 3.779 4.120 -0.062 0.000 0.246 70 V C 2.599 178.656 176.094 -0.062 0.000 1.047 70 V CA 2.321 64.580 62.300 -0.068 0.000 1.015 70 V CB -0.951 30.845 31.823 -0.045 0.000 0.642 70 V HN 0.568 nan 8.190 nan 0.000 0.446 71 R N 0.605 121.056 120.500 -0.082 0.000 2.120 71 R HA -0.056 4.247 4.340 -0.062 0.000 0.234 71 R C 2.464 178.742 176.300 -0.038 0.000 1.123 71 R CA 1.352 57.418 56.100 -0.056 0.000 0.975 71 R CB -0.804 29.454 30.300 -0.071 0.000 0.866 71 R HN 0.575 nan 8.270 nan 0.000 0.446 72 G N 1.650 110.420 108.800 -0.049 0.000 2.422 72 G HA2 -0.223 3.700 3.960 -0.062 0.000 0.218 72 G HA3 -0.223 3.700 3.960 -0.062 0.000 0.218 72 G C 1.394 176.268 174.900 -0.044 0.000 1.140 72 G CA 0.223 45.300 45.100 -0.040 0.000 0.775 72 G HN 0.182 nan 8.290 nan 0.000 0.545 73 L N 0.985 122.176 121.223 -0.052 0.000 2.012 73 L HA -0.069 4.234 4.340 -0.062 0.000 0.210 73 L C 2.831 179.670 176.870 -0.052 0.000 1.073 73 L CA 1.728 56.532 54.840 -0.060 0.000 0.748 73 L CB -0.641 41.379 42.059 -0.065 0.000 0.891 73 L HN 0.067 nan 8.230 nan 0.000 0.431 74 V N 0.064 119.954 119.914 -0.039 0.000 2.295 74 V HA -0.279 3.804 4.120 -0.062 0.000 0.246 74 V C 2.331 178.395 176.094 -0.049 0.000 1.049 74 V CA 2.051 64.331 62.300 -0.034 0.000 1.024 74 V CB -0.888 30.934 31.823 -0.001 0.000 0.648 74 V HN 0.489 nan 8.190 nan 0.000 0.447 75 D N -0.020 120.372 120.400 -0.014 0.000 2.144 75 D HA -0.160 4.443 4.640 -0.062 0.000 0.199 75 D C 2.058 178.332 176.300 -0.044 0.000 0.984 75 D CA 1.411 55.409 54.000 -0.004 0.000 0.834 75 D CB -0.396 40.425 40.800 0.036 0.000 0.955 75 D HN 0.420 nan 8.370 nan 0.000 0.465 76 N N 0.776 119.449 118.700 -0.044 0.000 2.223 76 N HA -0.121 4.582 4.740 -0.062 0.000 0.185 76 N C 1.583 177.056 175.510 -0.062 0.000 1.016 76 N CA 1.411 54.431 53.050 -0.050 0.000 0.863 76 N CB -0.101 38.355 38.487 -0.051 0.000 0.983 76 N HN 0.067 nan 8.380 nan 0.000 0.429 77 A N -0.166 122.611 122.820 -0.073 0.000 1.902 77 A HA -0.077 4.206 4.320 -0.062 0.000 0.217 77 A C 2.398 179.924 177.584 -0.096 0.000 1.181 77 A CA 1.627 53.619 52.037 -0.075 0.000 0.623 77 A CB -0.875 18.081 19.000 -0.074 0.000 0.818 77 A HN 0.163 nan 8.150 nan 0.000 0.443 78 V N 0.080 119.902 119.914 -0.152 0.000 2.358 78 V HA -0.241 3.842 4.120 -0.062 0.000 0.246 78 V C 2.645 178.676 176.094 -0.106 0.000 1.047 78 V CA 2.216 64.397 62.300 -0.199 0.000 1.035 78 V CB -0.824 30.733 31.823 -0.444 0.000 0.658 78 V HN 0.682 nan 8.190 nan 0.000 0.452 79 R N -0.159 120.296 120.500 -0.075 0.000 2.083 79 R HA -0.204 4.099 4.340 -0.062 0.000 0.237 79 R C 2.350 178.629 176.300 -0.034 0.000 1.137 79 R CA 1.810 57.886 56.100 -0.040 0.000 0.951 79 R CB -0.133 30.150 30.300 -0.029 0.000 0.851 79 R HN 0.464 nan 8.270 nan 0.000 0.434 80 Q N -0.700 119.077 119.800 -0.038 0.000 2.212 80 Q HA -0.001 4.302 4.340 -0.062 0.000 0.199 80 Q C 1.782 177.767 176.000 -0.026 0.000 0.950 80 Q CA 0.986 56.773 55.803 -0.027 0.000 0.863 80 Q CB 0.256 28.979 28.738 -0.026 0.000 0.944 80 Q HN 0.411 nan 8.270 nan 0.000 0.465 81 M N -2.039 117.540 119.600 -0.036 0.000 2.414 81 M HA 0.297 4.740 4.480 -0.062 0.000 0.251 81 M C 1.035 177.314 176.300 -0.034 0.000 1.116 81 M CA 0.923 56.204 55.300 -0.031 0.000 1.056 81 M CB 0.585 33.165 32.600 -0.033 0.000 1.388 81 M HN 0.313 nan 8.290 nan 0.000 0.487 82 G N 2.368 111.142 108.800 -0.043 0.000 2.232 82 G HA2 -0.232 3.691 3.960 -0.062 0.000 0.226 82 G HA3 -0.232 3.691 3.960 -0.062 0.000 0.226 82 G C 0.351 175.223 174.900 -0.048 0.000 0.996 82 G CA 0.286 45.364 45.100 -0.037 0.000 0.626 82 G HN 0.573 nan 8.290 nan 0.000 0.509 83 R N -1.232 119.226 120.500 -0.071 0.000 2.829 83 R HA 0.697 5.000 4.340 -0.062 0.000 0.283 83 R C -1.931 174.319 176.300 -0.084 0.000 1.013 83 R CA -0.717 55.341 56.100 -0.069 0.000 0.848 83 R CB 0.597 30.884 30.300 -0.022 0.000 1.291 83 R HN 0.786 nan 8.270 nan 0.000 0.496 84 I N 1.523 122.057 120.570 -0.060 0.000 2.529 84 I HA 0.290 4.423 4.170 -0.062 0.000 0.284 84 I C -0.740 175.408 176.117 0.053 0.000 1.088 84 I CA -0.569 60.714 61.300 -0.029 0.000 1.062 84 I CB 2.000 39.957 38.000 -0.071 0.000 1.218 84 I HN 0.786 nan 8.210 nan 0.000 0.442 85 D N 6.891 127.345 120.400 0.090 0.000 2.379 85 D HA 0.286 4.889 4.640 -0.062 0.000 0.218 85 D C 0.098 176.509 176.300 0.186 0.000 1.006 85 D CA 0.905 55.038 54.000 0.221 0.000 0.893 85 D CB 1.261 42.195 40.800 0.223 0.000 1.019 85 D HN 0.341 nan 8.370 nan 0.000 0.503 86 I N 1.614 122.244 120.570 0.101 0.000 2.499 86 I HA 0.207 4.340 4.170 -0.062 0.000 0.288 86 I C -1.333 174.798 176.117 0.024 0.000 1.048 86 I CA -0.849 60.485 61.300 0.057 0.000 1.062 86 I CB 2.871 40.910 38.000 0.064 0.000 1.238 86 I HN -0.206 nan 8.210 nan 0.000 0.426 87 L N 8.335 129.563 121.223 0.009 0.000 2.325 87 L HA 0.603 4.906 4.340 -0.062 0.000 0.281 87 L C -0.936 175.934 176.870 -0.000 0.000 1.004 87 L CA -0.452 54.391 54.840 0.004 0.000 0.823 87 L CB 1.695 43.758 42.059 0.008 0.000 1.236 87 L HN 0.330 nan 8.230 nan 0.000 0.415 88 V N 4.942 124.855 119.914 -0.003 0.000 2.294 88 V HA 0.367 4.450 4.120 -0.062 0.000 0.272 88 V C -0.052 176.035 176.094 -0.012 0.000 1.027 88 V CA -0.587 61.709 62.300 -0.005 0.000 0.823 88 V CB 0.703 32.524 31.823 -0.003 0.000 1.030 88 V HN 0.784 nan 8.190 nan 0.000 0.457 89 N N 3.845 122.537 118.700 -0.013 0.000 2.448 89 N HA 0.158 4.861 4.740 -0.062 0.000 0.250 89 N C 0.806 176.296 175.510 -0.033 0.000 1.136 89 N CA -0.206 52.828 53.050 -0.026 0.000 0.953 89 N CB 0.365 38.837 38.487 -0.026 0.000 1.251 89 N HN 0.734 nan 8.380 nan 0.000 0.502 90 N N 1.925 120.604 118.700 -0.034 0.000 2.445 90 N HA 0.123 4.826 4.740 -0.062 0.000 0.204 90 N C -0.046 175.443 175.510 -0.034 0.000 1.098 90 N CA -0.211 52.821 53.050 -0.029 0.000 0.859 90 N CB 0.394 38.870 38.487 -0.018 0.000 1.249 90 N HN 0.447 nan 8.380 nan 0.000 0.462 91 A N -0.005 122.785 122.820 -0.050 0.000 2.565 91 A HA 0.517 4.800 4.320 -0.062 0.000 0.237 91 A C 0.562 178.123 177.584 -0.039 0.000 1.053 91 A CA 0.741 52.742 52.037 -0.060 0.000 0.755 91 A CB -0.486 18.450 19.000 -0.106 0.000 0.980 91 A HN 0.452 nan 8.150 nan 0.000 0.506 92 G N 0.441 109.237 108.800 -0.006 0.000 2.677 92 G HA2 0.622 4.545 3.960 -0.062 0.000 0.291 92 G HA3 0.622 4.545 3.960 -0.062 0.000 0.291 92 G C -0.803 174.149 174.900 0.087 0.000 1.435 92 G CA -0.145 44.976 45.100 0.036 0.000 0.826 92 G HN 1.447 nan 8.290 nan 0.000 0.491 93 I N -2.780 117.868 120.570 0.131 0.000 3.042 93 I HA 0.836 4.969 4.170 -0.062 0.000 0.310 93 I C -1.219 175.041 176.117 0.239 0.000 1.117 93 I CA -1.198 60.194 61.300 0.153 0.000 1.003 93 I CB 2.537 40.608 38.000 0.118 0.000 1.228 93 I HN 0.399 nan 8.210 nan 0.000 0.443 94 Q N 1.698 121.599 119.800 0.167 0.000 2.433 94 Q HA 0.543 4.846 4.340 -0.062 0.000 0.279 94 Q C -1.865 174.244 176.000 0.182 0.000 1.105 94 Q CA -0.667 55.208 55.803 0.121 0.000 0.815 94 Q CB 2.353 31.033 28.738 -0.097 0.000 1.403 94 Q HN 0.867 nan 8.270 nan 0.000 0.435 95 H N -0.415 118.703 119.070 0.080 0.000 3.128 95 H HA 0.393 4.913 4.556 -0.060 0.000 0.336 95 H C -1.472 173.889 175.328 0.055 0.000 1.026 95 H CA -0.297 55.755 56.048 0.007 0.000 1.376 95 H CB 0.979 30.685 29.762 -0.094 0.000 1.882 95 H HN 0.557 nan 8.280 nan 0.000 0.479 96 T N 2.806 117.074 114.554 -0.476 0.000 2.749 96 T HA 0.887 5.200 4.350 -0.062 0.000 0.287 96 T C -0.286 174.137 174.700 -0.463 0.000 0.970 96 T CA 0.015 61.941 62.100 -0.289 0.000 0.980 96 T CB 1.069 69.854 68.868 -0.138 0.000 0.924 96 T HN 0.880 nan 8.240 nan 0.000 0.456 97 A N 3.691 126.425 122.820 -0.142 0.000 2.586 97 A HA 0.621 4.904 4.320 -0.062 0.000 0.291 97 A C -0.698 177.013 177.584 0.212 0.000 1.062 97 A CA -1.155 50.859 52.037 -0.038 0.000 0.666 97 A CB 0.772 19.676 19.000 -0.159 0.000 1.281 97 A HN 0.924 nan 8.150 nan 0.000 0.421 98 L N 1.584 122.892 121.223 0.142 0.000 2.483 98 L HA 0.090 4.393 4.340 -0.062 0.000 0.276 98 L C 1.543 178.542 176.870 0.215 0.000 1.213 98 L CA -0.046 54.880 54.840 0.144 0.000 0.843 98 L CB 0.108 42.216 42.059 0.082 0.000 1.107 98 L HN 0.801 nan 8.230 nan 0.000 0.487 99 I N 0.870 121.522 120.570 0.136 0.000 2.145 99 I HA -0.323 3.810 4.170 -0.062 0.000 0.244 99 I C 2.043 178.227 176.117 0.113 0.000 1.075 99 I CA 1.586 62.941 61.300 0.091 0.000 1.332 99 I CB -0.176 37.818 38.000 -0.011 0.000 1.033 99 I HN 0.726 nan 8.210 nan 0.000 0.410 100 E N 0.421 120.666 120.200 0.075 0.000 2.204 100 E HA -0.199 4.114 4.350 -0.062 0.000 0.195 100 E C 1.221 177.871 176.600 0.084 0.000 0.990 100 E CA 1.156 57.590 56.400 0.056 0.000 0.821 100 E CB -0.243 29.479 29.700 0.036 0.000 0.750 100 E HN 0.471 nan 8.360 nan 0.000 0.477 101 D N -0.911 119.562 120.400 0.121 0.000 2.340 101 D HA 0.049 4.652 4.640 -0.062 0.000 0.217 101 D C -0.692 175.703 176.300 0.157 0.000 1.081 101 D CA -0.091 53.975 54.000 0.110 0.000 0.842 101 D CB -0.058 40.789 40.800 0.080 0.000 0.934 101 D HN 0.065 nan 8.370 nan 0.000 0.511 102 F N 2.317 122.319 119.950 0.085 0.000 2.413 102 F HA 0.285 4.774 4.527 -0.063 0.000 0.359 102 F C -1.960 173.924 175.800 0.141 0.000 1.122 102 F CA -2.462 55.633 58.000 0.158 0.000 1.160 102 F CB 0.766 39.866 39.000 0.166 0.000 1.146 102 F HN -0.252 nan 8.300 nan 0.000 0.514 103 P HA 0.027 nan 4.420 nan 0.000 0.264 103 P C 0.688 178.120 177.300 0.220 0.000 1.193 103 P CA 0.311 63.455 63.100 0.073 0.000 0.763 103 P CB 0.710 32.356 31.700 -0.091 0.000 0.810 104 T N 1.560 116.224 114.554 0.183 0.000 2.803 104 T HA -0.164 4.149 4.350 -0.062 0.000 0.269 104 T C 1.258 176.098 174.700 0.234 0.000 1.052 104 T CA 1.553 63.785 62.100 0.220 0.000 1.136 104 T CB -0.292 68.645 68.868 0.116 0.000 0.864 104 T HN 0.504 nan 8.240 nan 0.000 0.467 105 E N 1.126 121.404 120.200 0.130 0.000 2.077 105 E HA -0.069 4.244 4.350 -0.062 0.000 0.193 105 E C 2.364 179.025 176.600 0.102 0.000 0.989 105 E CA 0.842 57.295 56.400 0.089 0.000 0.800 105 E CB -0.091 29.622 29.700 0.022 0.000 0.746 105 E HN 0.258 nan 8.360 nan 0.000 0.452 106 K N 0.323 120.768 120.400 0.075 0.000 2.025 106 K HA -0.118 4.165 4.320 -0.062 0.000 0.207 106 K C 1.896 178.725 176.600 0.380 0.000 1.049 106 K CA 0.899 57.235 56.287 0.082 0.000 0.933 106 K CB -0.741 31.589 32.500 -0.282 0.000 0.714 106 K HN 0.351 nan 8.250 nan 0.000 0.438 107 W N 3.146 124.710 121.300 0.440 0.000 2.302 107 W HA -0.284 4.339 4.660 -0.063 0.000 0.320 107 W C 0.982 177.596 176.519 0.158 0.000 1.241 107 W CA 1.907 59.442 57.345 0.318 0.000 1.264 107 W CB -0.236 29.340 29.460 0.193 0.000 1.154 107 W HN 0.125 nan 8.180 nan 0.000 0.483 108 D N 0.198 120.762 120.400 0.273 0.000 2.144 108 D HA -0.100 4.503 4.640 -0.062 0.000 0.200 108 D C 2.335 178.645 176.300 0.017 0.000 0.978 108 D CA 1.887 55.965 54.000 0.131 0.000 0.833 108 D CB -0.656 40.250 40.800 0.177 0.000 0.961 108 D HN 0.210 nan 8.370 nan 0.000 0.470 109 A N 0.614 123.463 122.820 0.049 0.000 1.897 109 A HA -0.072 4.211 4.320 -0.062 0.000 0.215 109 A C 2.363 179.948 177.584 0.001 0.000 1.181 109 A CA 0.626 52.684 52.037 0.034 0.000 0.620 109 A CB -0.596 18.433 19.000 0.049 0.000 0.821 109 A HN 0.148 nan 8.150 nan 0.000 0.443 110 I N -0.710 119.857 120.570 -0.005 0.000 2.179 110 I HA -0.253 3.880 4.170 -0.062 0.000 0.242 110 I C 2.273 178.293 176.117 -0.161 0.000 1.088 110 I CA 1.021 62.299 61.300 -0.037 0.000 1.357 110 I CB -0.316 37.707 38.000 0.039 0.000 1.051 110 I HN 0.224 nan 8.210 nan 0.000 0.409 111 L N 0.665 121.711 121.223 -0.296 0.000 2.083 111 L HA -0.178 4.125 4.340 -0.062 0.000 0.209 111 L C 2.657 179.430 176.870 -0.161 0.000 1.083 111 L CA 2.087 56.742 54.840 -0.309 0.000 0.752 111 L CB -1.025 40.785 42.059 -0.415 0.000 0.899 111 L HN 0.206 nan 8.230 nan 0.000 0.433 112 A N -1.165 121.601 122.820 -0.090 0.000 1.898 112 A HA -0.175 4.108 4.320 -0.062 0.000 0.216 112 A C 2.218 179.794 177.584 -0.014 0.000 1.181 112 A CA 1.896 53.922 52.037 -0.018 0.000 0.620 112 A CB -0.683 18.329 19.000 0.019 0.000 0.819 112 A HN 0.321 nan 8.150 nan 0.000 0.442 113 L N -0.240 120.967 121.223 -0.027 0.000 2.130 113 L HA 0.069 4.372 4.340 -0.062 0.000 0.200 113 L C 1.592 178.423 176.870 -0.064 0.000 1.075 113 L CA 2.036 56.861 54.840 -0.025 0.000 0.768 113 L CB -0.740 41.316 42.059 -0.004 0.000 0.933 113 L HN 0.302 nan 8.230 nan 0.000 0.451 114 N N -0.974 117.670 118.700 -0.094 0.000 2.331 114 N HA -0.078 4.625 4.740 -0.062 0.000 0.180 114 N C 1.369 176.774 175.510 -0.175 0.000 1.019 114 N CA 1.293 54.257 53.050 -0.144 0.000 0.881 114 N CB 0.045 38.414 38.487 -0.197 0.000 0.972 114 N HN 0.311 nan 8.380 nan 0.000 0.435 115 L N -0.991 120.126 121.223 -0.176 0.000 2.614 115 L HA 0.316 4.619 4.340 -0.062 0.000 0.185 115 L C 1.699 178.437 176.870 -0.220 0.000 1.098 115 L CA 1.027 55.743 54.840 -0.206 0.000 0.852 115 L CB -0.732 41.201 42.059 -0.211 0.000 1.213 115 L HN -0.136 nan 8.230 nan 0.000 0.491 116 S N 0.547 116.159 115.700 -0.147 0.000 2.402 116 S HA -0.058 4.375 4.470 -0.062 0.000 0.229 116 S C 2.030 176.595 174.600 -0.059 0.000 1.021 116 S CA 1.036 59.172 58.200 -0.106 0.000 0.974 116 S CB -0.530 62.679 63.200 0.016 0.000 0.800 116 S HN 0.584 nan 8.310 nan 0.000 0.484 117 A N 1.215 124.031 122.820 -0.007 0.000 1.978 117 A HA -0.061 4.222 4.320 -0.062 0.000 0.220 117 A C 2.269 179.806 177.584 -0.079 0.000 1.170 117 A CA 1.390 53.435 52.037 0.013 0.000 0.636 117 A CB -0.805 18.187 19.000 -0.012 0.000 0.810 117 A HN 0.361 nan 8.150 nan 0.000 0.448 118 V N -0.979 118.833 119.914 -0.170 0.000 2.358 118 V HA -0.226 3.857 4.120 -0.062 0.000 0.246 118 V C 2.247 178.140 176.094 -0.335 0.000 1.047 118 V CA 2.015 64.182 62.300 -0.223 0.000 1.035 118 V CB -1.029 30.634 31.823 -0.267 0.000 0.658 118 V HN 0.675 nan 8.190 nan 0.000 0.452 119 F N 1.160 120.644 119.950 -0.777 0.000 2.069 119 F HA -0.219 4.270 4.527 -0.062 0.000 0.298 119 F C 2.568 178.207 175.800 -0.268 0.000 1.113 119 F CA 2.080 59.612 58.000 -0.779 0.000 1.214 119 F CB -0.855 37.656 39.000 -0.816 0.000 0.978 119 F HN 0.243 nan 8.300 nan 0.000 0.474 120 H N -0.107 118.634 119.070 -0.548 0.000 2.321 120 H HA -0.028 4.491 4.556 -0.062 0.000 0.300 120 H C 2.544 177.680 175.328 -0.319 0.000 1.087 120 H CA 1.346 57.046 56.048 -0.579 0.000 1.319 120 H CB -1.198 28.381 29.762 -0.305 0.000 1.379 120 H HN 0.458 nan 8.280 nan 0.000 0.501 121 G N -0.015 108.745 108.800 -0.068 0.000 2.421 121 G HA2 -0.252 3.671 3.960 -0.062 0.000 0.216 121 G HA3 -0.252 3.671 3.960 -0.062 0.000 0.216 121 G C 1.842 176.732 174.900 -0.017 0.000 1.171 121 G CA 1.495 46.574 45.100 -0.035 0.000 0.775 121 G HN 0.359 nan 8.290 nan 0.000 0.543 122 T N 1.701 116.262 114.554 0.011 0.000 2.737 122 T HA 0.040 4.353 4.350 -0.062 0.000 0.265 122 T C 2.837 177.571 174.700 0.056 0.000 1.038 122 T CA 1.487 63.648 62.100 0.101 0.000 1.144 122 T CB -0.443 68.634 68.868 0.348 0.000 0.866 122 T HN 0.372 nan 8.240 nan 0.000 0.434 123 A N 1.536 124.341 122.820 -0.026 0.000 1.917 123 A HA 0.004 4.287 4.320 -0.062 0.000 0.219 123 A C 2.605 180.162 177.584 -0.044 0.000 1.182 123 A CA 2.064 54.059 52.037 -0.069 0.000 0.633 123 A CB -1.079 17.746 19.000 -0.291 0.000 0.819 123 A HN 0.531 nan 8.150 nan 0.000 0.448 124 A N -0.671 122.125 122.820 -0.040 0.000 1.929 124 A HA 0.281 4.564 4.320 -0.062 0.000 0.216 124 A C 2.436 180.079 177.584 0.097 0.000 1.176 124 A CA 1.817 53.863 52.037 0.014 0.000 0.628 124 A CB -0.776 18.231 19.000 0.012 0.000 0.816 124 A HN 1.017 nan 8.150 nan 0.000 0.444 125 A N -0.294 122.578 122.820 0.088 0.000 1.930 125 A HA 0.143 4.426 4.320 -0.062 0.000 0.215 125 A C 2.084 179.734 177.584 0.111 0.000 1.176 125 A CA 1.002 53.122 52.037 0.139 0.000 0.632 125 A CB -0.519 18.525 19.000 0.072 0.000 0.819 125 A HN 0.431 nan 8.150 nan 0.000 0.445 126 L N -0.232 121.017 121.223 0.043 0.000 2.013 126 L HA -0.168 4.135 4.340 -0.062 0.000 0.212 126 L C -0.453 176.407 176.870 -0.017 0.000 1.073 126 L CA 1.775 56.621 54.840 0.010 0.000 0.753 126 L CB -1.648 40.409 42.059 -0.003 0.000 0.890 126 L HN 0.247 nan 8.230 nan 0.000 0.432 127 P HA -0.170 nan 4.420 nan 0.000 0.215 127 P C 1.412 178.627 177.300 -0.143 0.000 1.153 127 P CA 1.483 64.495 63.100 -0.146 0.000 0.853 127 P CB -0.194 31.352 31.700 -0.256 0.000 0.788 128 H N -1.477 117.594 119.070 0.002 0.000 2.357 128 H HA 0.020 4.539 4.556 -0.062 0.000 0.301 128 H C 2.064 177.403 175.328 0.019 0.000 1.082 128 H CA 1.352 57.406 56.048 0.010 0.000 1.342 128 H CB -0.772 28.996 29.762 0.010 0.000 1.389 128 H HN 0.184 nan 8.280 nan 0.000 0.511 129 M N 0.589 120.272 119.600 0.138 0.000 2.132 129 M HA -0.132 4.311 4.480 -0.062 0.000 0.263 129 M C 2.290 178.620 176.300 0.050 0.000 1.065 129 M CA 1.438 56.788 55.300 0.083 0.000 1.122 129 M CB -0.006 32.612 32.600 0.030 0.000 1.365 129 M HN 0.120 nan 8.290 nan 0.000 0.411 130 K N 0.083 120.496 120.400 0.021 0.000 2.057 130 K HA -0.182 4.101 4.320 -0.062 0.000 0.207 130 K C 2.030 178.640 176.600 0.018 0.000 1.049 130 K CA 1.209 57.499 56.287 0.005 0.000 0.931 130 K CB -0.250 32.242 32.500 -0.015 0.000 0.714 130 K HN 0.255 nan 8.250 nan 0.000 0.440 131 K N 1.586 121.999 120.400 0.021 0.000 2.063 131 K HA -0.221 4.062 4.320 -0.062 0.000 0.208 131 K C 2.122 178.751 176.600 0.049 0.000 1.048 131 K CA 1.586 57.890 56.287 0.028 0.000 0.928 131 K CB 0.065 32.583 32.500 0.030 0.000 0.713 131 K HN 0.120 nan 8.250 nan 0.000 0.442 132 Q N -0.951 118.893 119.800 0.074 0.000 2.170 132 Q HA -0.050 4.253 4.340 -0.062 0.000 0.203 132 Q C 0.975 177.033 176.000 0.097 0.000 0.976 132 Q CA 1.129 56.987 55.803 0.091 0.000 0.858 132 Q CB 0.075 28.892 28.738 0.132 0.000 0.907 132 Q HN 0.657 nan 8.270 nan 0.000 0.433 133 G N 0.232 109.082 108.800 0.084 0.000 2.176 133 G HA2 -0.301 3.622 3.960 -0.062 0.000 0.252 133 G HA3 -0.301 3.622 3.960 -0.062 0.000 0.252 133 G C -0.405 174.589 174.900 0.157 0.000 1.024 133 G CA 0.388 45.537 45.100 0.082 0.000 0.755 133 G HN 0.308 nan 8.290 nan 0.000 0.507 134 F N -0.612 119.334 119.950 -0.005 0.000 2.622 134 F HA 0.588 5.078 4.527 -0.062 0.000 0.318 134 F C -0.062 175.733 175.800 -0.008 0.000 1.135 134 F CA 0.334 58.327 58.000 -0.011 0.000 1.015 134 F CB 1.606 40.598 39.000 -0.013 0.000 1.275 134 F HN 0.680 nan 8.300 nan 0.000 0.457 135 G N 4.679 113.016 108.800 -0.773 0.000 2.702 135 G HA2 0.590 4.513 3.960 -0.062 0.000 0.296 135 G HA3 0.590 4.513 3.960 -0.062 0.000 0.296 135 G C -2.362 172.173 174.900 -0.609 0.000 1.463 135 G CA -1.069 43.758 45.100 -0.455 0.000 0.890 135 G HN 0.522 nan 8.290 nan 0.000 0.534 136 R N 1.083 121.392 120.500 -0.319 0.000 2.483 136 R HA 0.438 4.741 4.340 -0.062 0.000 0.303 136 R C -1.007 175.234 176.300 -0.098 0.000 0.987 136 R CA -0.666 55.307 56.100 -0.212 0.000 0.881 136 R CB 2.003 32.212 30.300 -0.150 0.000 1.177 136 R HN 0.497 nan 8.270 nan 0.000 0.451 137 I N 4.635 125.154 120.570 -0.085 0.000 2.339 137 I HA 0.439 4.572 4.170 -0.062 0.000 0.290 137 I C 0.028 176.126 176.117 -0.030 0.000 0.994 137 I CA -0.581 60.698 61.300 -0.036 0.000 1.191 137 I CB 1.422 39.415 38.000 -0.012 0.000 1.343 137 I HN 0.387 nan 8.210 nan 0.000 0.458 138 I N 6.403 126.964 120.570 -0.016 0.000 2.448 138 I HA 0.290 4.423 4.170 -0.062 0.000 0.281 138 I C -0.598 175.516 176.117 -0.006 0.000 1.027 138 I CA -0.335 60.957 61.300 -0.014 0.000 1.111 138 I CB 1.113 39.106 38.000 -0.012 0.000 1.236 138 I HN 0.560 nan 8.210 nan 0.000 0.452 139 N N 6.697 125.394 118.700 -0.004 0.000 2.438 139 N HA 0.447 5.150 4.740 -0.062 0.000 0.282 139 N C -0.811 174.684 175.510 -0.025 0.000 1.037 139 N CA -0.751 52.294 53.050 -0.008 0.000 0.942 139 N CB 1.697 40.190 38.487 0.010 0.000 1.136 139 N HN 0.340 nan 8.380 nan 0.000 0.481 140 I N 2.544 123.094 120.570 -0.034 0.000 2.287 140 I HA 0.244 4.377 4.170 -0.062 0.000 0.290 140 I C 0.838 176.915 176.117 -0.067 0.000 1.069 140 I CA -0.101 61.176 61.300 -0.039 0.000 1.237 140 I CB -0.205 37.782 38.000 -0.022 0.000 1.418 140 I HN 0.640 nan 8.210 nan 0.000 0.481 141 A N 5.073 127.842 122.820 -0.086 0.000 3.750 141 A HA 0.777 5.060 4.320 -0.062 0.000 0.188 141 A C 0.520 178.024 177.584 -0.134 0.000 1.870 141 A CA 0.176 52.134 52.037 -0.131 0.000 1.748 141 A CB 0.513 19.431 19.000 -0.136 0.000 1.266 141 A HN 0.606 nan 8.150 nan 0.000 0.382 142 S N -5.049 110.554 115.700 -0.161 0.000 2.645 142 S HA 0.438 4.871 4.470 -0.062 0.000 0.268 142 S C 0.489 174.896 174.600 -0.322 0.000 1.110 142 S CA 0.643 58.735 58.200 -0.180 0.000 0.823 142 S CB 0.350 63.537 63.200 -0.023 0.000 1.091 142 S HN 1.831 nan 8.310 nan 0.000 0.466 143 A N 1.068 123.536 122.820 -0.588 0.000 1.986 143 A HA -0.092 4.191 4.320 -0.062 0.000 0.220 143 A C 1.325 178.548 177.584 -0.601 0.000 1.171 143 A CA 2.268 53.793 52.037 -0.854 0.000 0.640 143 A CB -1.306 16.572 19.000 -1.870 0.000 0.811 143 A HN 0.906 nan 8.150 nan 0.000 0.451 144 H N -1.278 117.627 119.070 -0.276 0.000 2.556 144 H HA 0.151 4.670 4.556 -0.063 0.000 0.268 144 H C 1.978 177.286 175.328 -0.034 0.000 0.996 144 H CA 0.220 56.255 56.048 -0.023 0.000 1.157 144 H CB 0.119 29.994 29.762 0.188 0.000 1.355 144 H HN 0.513 nan 8.280 nan 0.000 0.597 145 G N -0.513 108.188 108.800 -0.164 0.000 2.777 145 G HA2 0.013 3.936 3.960 -0.062 0.000 0.211 145 G HA3 0.013 3.936 3.960 -0.062 0.000 0.211 145 G C 1.102 175.498 174.900 -0.839 0.000 1.149 145 G CA 0.124 44.979 45.100 -0.407 0.000 0.785 145 G HN 0.299 nan 8.290 nan 0.000 0.536 146 L N -0.549 120.369 121.223 -0.508 0.000 2.624 146 L HA 0.311 4.614 4.340 -0.062 0.000 0.222 146 L C 0.635 177.481 176.870 -0.040 0.000 1.046 146 L CA 0.066 54.708 54.840 -0.329 0.000 0.872 146 L CB 0.671 42.615 42.059 -0.190 0.000 1.190 146 L HN 0.121 nan 8.230 nan 0.000 0.487 147 V N -3.507 116.469 119.914 0.103 0.000 3.156 147 V HA 0.952 5.035 4.120 -0.062 0.000 0.310 147 V C -0.900 175.444 176.094 0.416 0.000 1.234 147 V CA -0.688 61.769 62.300 0.262 0.000 1.065 147 V CB 1.638 33.596 31.823 0.226 0.000 1.088 147 V HN -0.049 nan 8.190 nan 0.000 0.451 148 A N 0.451 123.494 122.820 0.372 0.000 2.384 148 A HA 0.975 5.258 4.320 -0.062 0.000 0.312 148 A C -0.246 177.571 177.584 0.388 0.000 1.113 148 A CA -0.546 51.704 52.037 0.355 0.000 0.779 148 A CB 1.761 20.860 19.000 0.165 0.000 1.307 148 A HN 1.224 nan 8.150 nan 0.000 0.436 149 S N -0.280 115.577 115.700 0.262 0.000 2.568 149 S HA 0.718 5.151 4.470 -0.062 0.000 0.293 149 S C 0.046 174.691 174.600 0.074 0.000 1.089 149 S CA -0.127 58.197 58.200 0.207 0.000 0.945 149 S CB 1.753 65.133 63.200 0.300 0.000 1.077 149 S HN 1.505 nan 8.310 nan 0.000 0.485 150 A N 2.030 124.895 122.820 0.076 0.000 2.511 150 A HA 0.484 4.767 4.320 -0.062 0.000 0.242 150 A C 0.639 178.248 177.584 0.041 0.000 1.069 150 A CA -0.067 52.001 52.037 0.052 0.000 0.763 150 A CB -0.499 18.532 19.000 0.052 0.000 1.001 150 A HN 0.951 nan 8.150 nan 0.000 0.498 151 N N -0.104 118.625 118.700 0.048 0.000 2.967 151 N HA -0.124 4.579 4.740 -0.062 0.000 0.241 151 N C -0.188 175.382 175.510 0.100 0.000 0.983 151 N CA 1.747 54.843 53.050 0.077 0.000 0.918 151 N CB -1.163 37.354 38.487 0.049 0.000 1.109 151 N HN 0.825 nan 8.380 nan 0.000 0.567 152 K N -0.054 120.373 120.400 0.044 0.000 2.934 152 K HA 0.255 4.538 4.320 -0.062 0.000 0.210 152 K C 1.119 177.727 176.600 0.014 0.000 1.122 152 K CA 0.457 56.758 56.287 0.024 0.000 1.033 152 K CB 0.552 32.950 32.500 -0.169 0.000 0.779 152 K HN 0.252 nan 8.250 nan 0.000 0.459 153 S N 0.595 116.269 115.700 -0.042 0.000 2.359 153 S HA -0.277 4.156 4.470 -0.062 0.000 0.223 153 S C 2.211 176.768 174.600 -0.071 0.000 1.039 153 S CA 1.429 59.579 58.200 -0.085 0.000 1.042 153 S CB -0.285 62.829 63.200 -0.144 0.000 0.915 153 S HN 0.389 nan 8.310 nan 0.000 0.439 154 A N 0.496 123.170 122.820 -0.243 0.000 1.898 154 A HA 0.037 4.320 4.320 -0.062 0.000 0.216 154 A C 2.073 179.546 177.584 -0.184 0.000 1.181 154 A CA 1.367 53.201 52.037 -0.338 0.000 0.620 154 A CB -1.105 17.724 19.000 -0.285 0.000 0.819 154 A HN 0.604 nan 8.150 nan 0.000 0.442 155 Y N 0.498 120.726 120.300 -0.119 0.000 2.163 155 Y HA -0.173 4.341 4.550 -0.060 0.000 0.288 155 Y C 2.360 178.217 175.900 -0.072 0.000 1.136 155 Y CA 1.977 60.028 58.100 -0.081 0.000 1.147 155 Y CB -0.192 38.243 38.460 -0.043 0.000 0.987 155 Y HN 0.072 nan 8.280 nan 0.000 0.509 156 V N 0.396 120.380 119.914 0.117 0.000 2.295 156 V HA -0.360 3.723 4.120 -0.062 0.000 0.246 156 V C 2.650 178.771 176.094 0.045 0.000 1.049 156 V CA 1.876 64.243 62.300 0.110 0.000 1.024 156 V CB -1.573 30.284 31.823 0.057 0.000 0.648 156 V HN 0.574 nan 8.190 nan 0.000 0.447 157 A N -0.092 122.689 122.820 -0.065 0.000 1.902 157 A HA -0.133 4.150 4.320 -0.062 0.000 0.217 157 A C 2.422 179.942 177.584 -0.106 0.000 1.181 157 A CA 2.221 54.207 52.037 -0.086 0.000 0.623 157 A CB -0.802 18.162 19.000 -0.059 0.000 0.818 157 A HN 0.578 nan 8.150 nan 0.000 0.443 158 A N -0.409 122.283 122.820 -0.214 0.000 1.873 158 A HA -0.124 4.159 4.320 -0.062 0.000 0.215 158 A C 2.090 179.559 177.584 -0.192 0.000 1.186 158 A CA 1.810 53.702 52.037 -0.242 0.000 0.616 158 A CB -0.363 18.450 19.000 -0.312 0.000 0.823 158 A HN 0.328 nan 8.150 nan 0.000 0.442 159 K N -0.404 119.857 120.400 -0.231 0.000 2.057 159 K HA -0.166 4.117 4.320 -0.062 0.000 0.207 159 K C 1.809 178.354 176.600 -0.091 0.000 1.049 159 K CA 1.948 58.111 56.287 -0.208 0.000 0.931 159 K CB -0.829 31.510 32.500 -0.269 0.000 0.714 159 K HN 0.705 nan 8.250 nan 0.000 0.440 160 H N -0.318 118.689 119.070 -0.104 0.000 2.352 160 H HA -0.078 4.441 4.556 -0.063 0.000 0.299 160 H C 2.077 177.377 175.328 -0.047 0.000 1.097 160 H CA 1.893 57.908 56.048 -0.056 0.000 1.311 160 H CB -0.487 29.258 29.762 -0.030 0.000 1.377 160 H HN 0.395 nan 8.280 nan 0.000 0.504 161 G N -0.306 108.528 108.800 0.057 0.000 2.418 161 G HA2 -0.218 3.705 3.960 -0.062 0.000 0.217 161 G HA3 -0.218 3.705 3.960 -0.062 0.000 0.217 161 G C 1.864 176.779 174.900 0.025 0.000 1.158 161 G CA 1.095 46.207 45.100 0.019 0.000 0.771 161 G HN 0.303 nan 8.290 nan 0.000 0.545 162 V N 0.601 120.497 119.914 -0.030 0.000 2.332 162 V HA -0.205 3.878 4.120 -0.062 0.000 0.248 162 V C 3.053 179.173 176.094 0.043 0.000 1.055 162 V CA 1.637 63.933 62.300 -0.006 0.000 1.038 162 V CB -0.493 31.282 31.823 -0.080 0.000 0.651 162 V HN 0.255 nan 8.190 nan 0.000 0.450 163 V N 0.828 120.730 119.914 -0.021 0.000 2.287 163 V HA -0.225 3.858 4.120 -0.062 0.000 0.248 163 V C 2.631 178.727 176.094 0.004 0.000 1.053 163 V CA 2.363 64.642 62.300 -0.035 0.000 1.027 163 V CB -1.466 30.291 31.823 -0.111 0.000 0.646 163 V HN 0.617 nan 8.190 nan 0.000 0.447 164 G N -1.258 107.557 108.800 0.026 0.000 2.418 164 G HA2 -0.302 3.621 3.960 -0.062 0.000 0.217 164 G HA3 -0.302 3.621 3.960 -0.062 0.000 0.217 164 G C 1.576 176.503 174.900 0.044 0.000 1.158 164 G CA 0.881 45.998 45.100 0.028 0.000 0.771 164 G HN 0.466 nan 8.290 nan 0.000 0.545 165 F N 2.149 122.072 119.950 -0.045 0.000 2.161 165 F HA -0.122 4.368 4.527 -0.062 0.000 0.300 165 F C 2.856 178.637 175.800 -0.032 0.000 1.089 165 F CA 2.065 60.042 58.000 -0.038 0.000 1.282 165 F CB -0.352 38.627 39.000 -0.034 0.000 1.010 165 F HN 0.111 nan 8.300 nan 0.000 0.485 166 T N 0.298 114.904 114.554 0.087 0.000 2.746 166 T HA -0.205 4.108 4.350 -0.062 0.000 0.267 166 T C 1.887 176.528 174.700 -0.098 0.000 1.039 166 T CA 1.792 63.891 62.100 -0.002 0.000 1.142 166 T CB -0.223 68.657 68.868 0.020 0.000 0.866 166 T HN 0.252 nan 8.240 nan 0.000 0.444 167 K N 0.546 120.896 120.400 -0.083 0.000 2.097 167 K HA -0.034 4.249 4.320 -0.062 0.000 0.206 167 K C 2.308 178.826 176.600 -0.137 0.000 1.049 167 K CA 0.893 57.124 56.287 -0.092 0.000 0.933 167 K CB -0.383 32.078 32.500 -0.063 0.000 0.717 167 K HN 0.149 nan 8.250 nan 0.000 0.442 168 V N 1.312 121.107 119.914 -0.198 0.000 2.307 168 V HA -0.249 3.834 4.120 -0.062 0.000 0.245 168 V C 2.111 178.039 176.094 -0.276 0.000 1.045 168 V CA 2.144 64.302 62.300 -0.237 0.000 1.024 168 V CB -0.752 30.892 31.823 -0.298 0.000 0.651 168 V HN 0.392 nan 8.190 nan 0.000 0.449 169 T N 0.742 115.055 114.554 -0.402 0.000 2.653 169 T HA -0.289 4.024 4.350 -0.062 0.000 0.268 169 T C 2.037 176.628 174.700 -0.181 0.000 1.035 169 T CA 1.977 63.888 62.100 -0.314 0.000 1.154 169 T CB -0.522 68.176 68.868 -0.283 0.000 0.862 169 T HN 0.597 nan 8.240 nan 0.000 0.441 170 A N 1.008 123.736 122.820 -0.153 0.000 1.902 170 A HA 0.043 4.326 4.320 -0.062 0.000 0.217 170 A C 2.337 179.860 177.584 -0.101 0.000 1.181 170 A CA 1.182 53.151 52.037 -0.113 0.000 0.623 170 A CB -0.768 18.176 19.000 -0.094 0.000 0.818 170 A HN 0.496 nan 8.150 nan 0.000 0.443 171 L N -0.669 120.491 121.223 -0.104 0.000 2.093 171 L HA -0.156 4.147 4.340 -0.062 0.000 0.208 171 L C 2.366 179.188 176.870 -0.081 0.000 1.085 171 L CA 1.354 56.144 54.840 -0.083 0.000 0.755 171 L CB -0.612 41.401 42.059 -0.078 0.000 0.904 171 L HN 0.458 nan 8.230 nan 0.000 0.435 172 E N -0.406 119.735 120.200 -0.098 0.000 2.338 172 E HA -0.139 4.174 4.350 -0.062 0.000 0.197 172 E C 1.612 178.169 176.600 -0.072 0.000 1.007 172 E CA 1.520 57.870 56.400 -0.083 0.000 0.849 172 E CB 0.003 29.647 29.700 -0.093 0.000 0.774 172 E HN 0.570 nan 8.360 nan 0.000 0.506 173 T N -2.236 112.270 114.554 -0.079 0.000 3.044 173 T HA 0.408 4.721 4.350 -0.062 0.000 0.260 173 T C 0.684 175.343 174.700 -0.068 0.000 1.019 173 T CA -0.182 61.875 62.100 -0.073 0.000 0.921 173 T CB 0.462 69.278 68.868 -0.086 0.000 1.053 173 T HN 0.073 nan 8.240 nan 0.000 0.533 174 A N 0.914 123.696 122.820 -0.064 0.000 2.548 174 A HA 0.532 4.815 4.320 -0.062 0.000 0.247 174 A C 1.731 179.287 177.584 -0.048 0.000 1.067 174 A CA 0.365 52.367 52.037 -0.058 0.000 0.757 174 A CB -1.123 17.846 19.000 -0.051 0.000 0.996 174 A HN 1.476 nan 8.150 nan 0.000 0.504 175 G N 1.607 110.379 108.800 -0.047 0.000 2.176 175 G HA2 -0.277 3.646 3.960 -0.062 0.000 0.253 175 G HA3 -0.277 3.646 3.960 -0.062 0.000 0.253 175 G C 0.585 175.466 174.900 -0.032 0.000 0.979 175 G CA 0.661 45.740 45.100 -0.035 0.000 0.641 175 G HN 0.817 nan 8.290 nan 0.000 0.530 176 Q N -0.190 119.585 119.800 -0.042 0.000 2.280 176 Q HA 0.406 4.709 4.340 -0.062 0.000 0.202 176 Q C 1.843 177.821 176.000 -0.036 0.000 0.903 176 Q CA 0.503 56.286 55.803 -0.033 0.000 0.948 176 Q CB 0.301 29.016 28.738 -0.037 0.000 1.058 176 Q HN 1.489 nan 8.270 nan 0.000 0.493 177 G N 1.309 110.079 108.800 -0.051 0.000 2.143 177 G HA2 -0.269 3.654 3.960 -0.062 0.000 0.249 177 G HA3 -0.269 3.654 3.960 -0.062 0.000 0.249 177 G C 0.049 174.821 174.900 -0.214 0.000 0.981 177 G CA -0.024 45.035 45.100 -0.068 0.000 0.665 177 G HN 0.346 nan 8.290 nan 0.000 0.528 178 I N 1.486 121.940 120.570 -0.193 0.000 2.433 178 I HA 0.594 4.727 4.170 -0.062 0.000 0.292 178 I C 0.538 176.533 176.117 -0.204 0.000 1.001 178 I CA -0.340 60.813 61.300 -0.246 0.000 1.119 178 I CB 2.226 40.130 38.000 -0.158 0.000 1.289 178 I HN 0.243 nan 8.210 nan 0.000 0.438 179 T N 2.307 116.722 114.554 -0.231 0.000 2.924 179 T HA 0.900 5.213 4.350 -0.062 0.000 0.291 179 T C -0.686 173.931 174.700 -0.137 0.000 1.045 179 T CA -0.903 61.099 62.100 -0.164 0.000 1.015 179 T CB 2.172 70.942 68.868 -0.162 0.000 1.103 179 T HN 0.704 nan 8.240 nan 0.000 0.496 180 A N 2.300 125.058 122.820 -0.103 0.000 2.381 180 A HA 0.774 5.057 4.320 -0.062 0.000 0.299 180 A C -0.780 176.768 177.584 -0.061 0.000 1.049 180 A CA -0.903 51.089 52.037 -0.076 0.000 0.715 180 A CB 0.985 19.944 19.000 -0.069 0.000 1.222 180 A HN 0.823 nan 8.150 nan 0.000 0.428 181 N N 0.214 118.886 118.700 -0.045 0.000 2.357 181 N HA 0.696 5.399 4.740 -0.062 0.000 0.284 181 N C -0.992 174.505 175.510 -0.023 0.000 1.236 181 N CA -0.420 52.610 53.050 -0.034 0.000 0.774 181 N CB 2.490 40.957 38.487 -0.033 0.000 1.534 181 N HN 0.816 nan 8.380 nan 0.000 0.478 182 A N 1.506 124.311 122.820 -0.025 0.000 2.273 182 A HA 0.570 4.853 4.320 -0.062 0.000 0.315 182 A C -0.020 177.543 177.584 -0.035 0.000 1.256 182 A CA -0.596 51.422 52.037 -0.031 0.000 0.851 182 A CB 0.073 19.046 19.000 -0.045 0.000 1.172 182 A HN 0.610 nan 8.150 nan 0.000 0.508 183 I N 1.567 122.121 120.570 -0.028 0.000 2.496 183 I HA 0.137 4.270 4.170 -0.062 0.000 0.285 183 I C -0.336 175.746 176.117 -0.058 0.000 1.080 183 I CA -0.031 61.253 61.300 -0.027 0.000 1.404 183 I CB 0.910 38.907 38.000 -0.006 0.000 1.403 183 I HN 0.537 nan 8.210 nan 0.000 0.539 184 C N 7.920 127.172 119.300 -0.080 0.000 2.357 184 C HA 0.370 4.793 4.460 -0.062 0.000 0.300 184 C C -2.235 172.663 174.990 -0.153 0.000 1.074 184 C CA -1.589 57.346 59.018 -0.137 0.000 1.566 184 C CB -0.285 27.349 27.740 -0.176 0.000 1.791 184 C HN 0.469 nan 8.230 nan 0.000 0.415 185 P HA 0.311 nan 4.420 nan 0.000 0.277 185 P C 0.540 177.712 177.300 -0.213 0.000 1.240 185 P CA 0.505 63.549 63.100 -0.094 0.000 0.798 185 P CB 0.829 32.517 31.700 -0.019 0.000 0.979 186 G N 0.476 109.206 108.800 -0.116 0.000 2.735 186 G HA2 0.136 4.059 3.960 -0.062 0.000 0.192 186 G HA3 0.136 4.059 3.960 -0.062 0.000 0.192 186 G C -1.065 173.940 174.900 0.174 0.000 1.547 186 G CA -0.648 44.415 45.100 -0.062 0.000 1.080 186 G HN 0.396 nan 8.290 nan 0.000 0.569 187 W N -0.375 121.138 121.300 0.355 0.000 2.253 187 W HA 0.465 5.104 4.660 -0.035 0.000 0.322 187 W C -0.223 176.537 176.519 0.402 0.000 1.342 187 W CA -0.254 57.316 57.345 0.374 0.000 1.218 187 W CB 0.981 30.662 29.460 0.369 0.000 1.205 187 W HN 0.045 nan 8.180 nan 0.000 0.551 188 V N 4.628 124.891 119.914 0.581 0.000 2.555 188 V HA 0.324 4.407 4.120 -0.062 0.000 0.302 188 V C 0.445 176.678 176.094 0.231 0.000 1.038 188 V CA -1.451 61.079 62.300 0.383 0.000 0.887 188 V CB 1.708 33.652 31.823 0.202 0.000 0.991 188 V HN 0.451 nan 8.190 nan 0.000 0.434 189 R N 2.917 123.361 120.500 -0.093 0.000 4.576 189 R HA 0.128 4.431 4.340 -0.062 0.000 0.185 189 R C 0.584 176.760 176.300 -0.207 0.000 1.837 189 R CA -0.078 55.702 56.100 -0.533 0.000 1.520 189 R CB -0.343 29.366 30.300 -0.986 0.000 1.403 189 R HN 0.955 nan 8.270 nan 0.000 0.831 190 T N -1.719 112.804 114.554 -0.053 0.000 2.828 190 T HA 0.219 4.532 4.350 -0.062 0.000 0.290 190 T C -1.325 173.364 174.700 -0.019 0.000 1.019 190 T CA -1.631 60.462 62.100 -0.013 0.000 1.031 190 T CB 1.342 70.233 68.868 0.038 0.000 1.001 190 T HN 0.127 nan 8.240 nan 0.000 0.531 191 P HA -0.107 nan 4.420 nan 0.000 0.216 191 P C 1.808 179.119 177.300 0.018 0.000 1.150 191 P CA 1.020 64.118 63.100 -0.004 0.000 0.843 191 P CB -0.092 31.611 31.700 0.005 0.000 0.787 192 L N -0.754 120.492 121.223 0.039 0.000 1.990 192 L HA -0.183 4.120 4.340 -0.062 0.000 0.213 192 L C 2.790 179.713 176.870 0.089 0.000 1.072 192 L CA 1.585 56.462 54.840 0.062 0.000 0.755 192 L CB -1.404 40.697 42.059 0.071 0.000 0.889 192 L HN -0.159 nan 8.230 nan 0.000 0.432 193 V N -0.368 119.616 119.914 0.117 0.000 2.287 193 V HA -0.305 3.778 4.120 -0.062 0.000 0.248 193 V C 2.538 178.662 176.094 0.050 0.000 1.053 193 V CA 2.007 64.407 62.300 0.166 0.000 1.027 193 V CB -0.509 31.456 31.823 0.236 0.000 0.646 193 V HN 0.448 nan 8.190 nan 0.000 0.447 194 E N 0.897 121.084 120.200 -0.021 0.000 2.147 194 E HA -0.262 4.051 4.350 -0.062 0.000 0.199 194 E C 2.207 178.803 176.600 -0.007 0.000 1.005 194 E CA 2.379 58.752 56.400 -0.044 0.000 0.810 194 E CB -0.386 29.282 29.700 -0.054 0.000 0.736 194 E HN 0.612 nan 8.360 nan 0.000 0.460 195 K N 0.543 120.952 120.400 0.015 0.000 1.991 195 K HA -0.224 4.059 4.320 -0.062 0.000 0.212 195 K C 2.176 178.792 176.600 0.027 0.000 1.049 195 K CA 1.970 58.270 56.287 0.022 0.000 0.932 195 K CB -1.274 31.245 32.500 0.032 0.000 0.717 195 K HN 0.469 nan 8.250 nan 0.000 0.441 196 Q N -0.066 119.762 119.800 0.047 0.000 2.197 196 Q HA -0.085 4.218 4.340 -0.062 0.000 0.207 196 Q C 2.234 178.247 176.000 0.021 0.000 0.984 196 Q CA 1.664 57.497 55.803 0.051 0.000 0.869 196 Q CB -0.595 28.201 28.738 0.097 0.000 0.906 196 Q HN 0.672 nan 8.270 nan 0.000 0.426 197 I N 0.409 120.986 120.570 0.011 0.000 2.286 197 I HA -0.178 3.955 4.170 -0.062 0.000 0.248 197 I C 1.171 177.287 176.117 -0.002 0.000 1.115 197 I CA 0.185 61.484 61.300 -0.001 0.000 1.392 197 I CB -0.219 37.781 38.000 -0.001 0.000 1.065 197 I HN 0.030 nan 8.210 nan 0.000 0.418 207 D N 0.066 120.462 120.400 -0.007 0.000 2.346 207 D HA 0.013 4.616 4.640 -0.062 0.000 0.249 207 D C 0.520 176.817 176.300 -0.005 0.000 1.308 207 D CA 0.374 54.371 54.000 -0.005 0.000 0.987 207 D CB 1.332 42.130 40.800 -0.004 0.000 1.114 207 D HN 0.490 nan 8.370 nan 0.000 0.529 208 Q N -0.941 118.859 119.800 -0.001 0.000 2.096 208 Q HA -0.098 4.205 4.340 -0.062 0.000 0.197 208 Q C 1.472 177.477 176.000 0.008 0.000 0.964 208 Q CA 0.809 56.614 55.803 0.002 0.000 0.838 208 Q CB 0.161 28.901 28.738 0.002 0.000 0.906 208 Q HN 0.449 nan 8.270 nan 0.000 0.444 209 E N -0.185 120.021 120.200 0.010 0.000 2.516 209 E HA -0.041 4.272 4.350 -0.062 0.000 0.199 209 E C 1.349 177.947 176.600 -0.002 0.000 1.069 209 E CA 0.605 57.014 56.400 0.016 0.000 0.876 209 E CB 0.146 29.857 29.700 0.018 0.000 0.843 209 E HN 0.272 nan 8.360 nan 0.000 0.530 210 T N -0.113 114.436 114.554 -0.010 0.000 3.044 210 T HA 0.131 4.444 4.350 -0.062 0.000 0.255 210 T C 1.839 176.520 174.700 -0.031 0.000 1.073 210 T CA 0.734 62.821 62.100 -0.022 0.000 1.125 210 T CB 0.236 69.092 68.868 -0.019 0.000 0.908 210 T HN 0.228 nan 8.240 nan 0.000 0.480 211 A N 1.525 124.332 122.820 -0.022 0.000 1.930 211 A HA 0.390 4.673 4.320 -0.062 0.000 0.215 211 A C 2.582 180.142 177.584 -0.040 0.000 1.176 211 A CA 1.405 53.424 52.037 -0.030 0.000 0.632 211 A CB -0.970 18.020 19.000 -0.017 0.000 0.819 211 A HN 0.449 nan 8.150 nan 0.000 0.445 212 A N 0.157 122.975 122.820 -0.003 0.000 1.865 212 A HA -0.202 4.081 4.320 -0.062 0.000 0.217 212 A C 2.243 179.760 177.584 -0.112 0.000 1.191 212 A CA 1.713 53.774 52.037 0.040 0.000 0.623 212 A CB -0.525 18.584 19.000 0.182 0.000 0.826 212 A HN 0.522 nan 8.150 nan 0.000 0.444 213 R N -0.888 119.550 120.500 -0.103 0.000 2.091 213 R HA -0.159 4.144 4.340 -0.062 0.000 0.238 213 R C 2.316 178.513 176.300 -0.172 0.000 1.136 213 R CA 1.658 57.667 56.100 -0.150 0.000 0.959 213 R CB -0.274 29.969 30.300 -0.095 0.000 0.856 213 R HN 0.758 nan 8.270 nan 0.000 0.437 214 E N 0.656 120.777 120.200 -0.132 0.000 2.106 214 E HA -0.174 4.139 4.350 -0.062 0.000 0.192 214 E C 1.996 178.492 176.600 -0.173 0.000 0.984 214 E CA 0.694 57.018 56.400 -0.126 0.000 0.806 214 E CB 0.016 29.666 29.700 -0.083 0.000 0.750 214 E HN 0.239 nan 8.360 nan 0.000 0.458 215 L N 0.509 121.600 121.223 -0.220 0.000 2.093 215 L HA -0.140 4.163 4.340 -0.062 0.000 0.208 215 L C 2.058 178.604 176.870 -0.539 0.000 1.085 215 L CA 0.977 55.618 54.840 -0.331 0.000 0.755 215 L CB 0.004 41.847 42.059 -0.359 0.000 0.904 215 L HN 0.188 nan 8.230 nan 0.000 0.435 216 L N -0.634 120.241 121.223 -0.580 0.000 2.240 216 L HA -0.103 4.200 4.340 -0.062 0.000 0.211 216 L C 2.720 179.377 176.870 -0.356 0.000 1.106 216 L CA 1.022 55.478 54.840 -0.639 0.000 0.793 216 L CB -0.432 41.229 42.059 -0.664 0.000 0.927 216 L HN 0.436 nan 8.230 nan 0.000 0.446 217 S N -0.888 114.654 115.700 -0.263 0.000 2.447 217 S HA -0.227 4.206 4.470 -0.062 0.000 0.233 217 S C 1.760 176.263 174.600 -0.163 0.000 1.006 217 S CA 1.116 59.207 58.200 -0.182 0.000 0.957 217 S CB -0.223 62.894 63.200 -0.138 0.000 0.773 217 S HN 0.538 nan 8.310 nan 0.000 0.507 218 E N 1.165 121.269 120.200 -0.160 0.000 2.072 218 E HA -0.133 4.180 4.350 -0.062 0.000 0.191 218 E C 1.521 177.980 176.600 -0.235 0.000 0.985 218 E CA 0.958 57.273 56.400 -0.141 0.000 0.801 218 E CB 0.087 29.741 29.700 -0.077 0.000 0.750 218 E HN 0.348 nan 8.360 nan 0.000 0.452 219 K N -0.512 119.686 120.400 -0.338 0.000 2.435 219 K HA 0.109 4.392 4.320 -0.062 0.000 0.199 219 K C 0.182 176.413 176.600 -0.615 0.000 1.153 219 K CA 0.105 55.929 56.287 -0.773 0.000 0.974 219 K CB 1.047 32.655 32.500 -1.487 0.000 0.997 219 K HN 0.040 nan 8.250 nan 0.000 0.547 220 Q N 1.260 120.907 119.800 -0.255 0.000 2.674 220 Q HA 0.214 4.517 4.340 -0.062 0.000 0.249 220 Q C -2.309 173.650 176.000 -0.068 0.000 1.011 220 Q CA -1.808 53.971 55.803 -0.040 0.000 0.734 220 Q CB 1.634 30.416 28.738 0.073 0.000 1.201 220 Q HN -0.185 nan 8.270 nan 0.000 0.498 221 P HA -0.222 nan 4.420 nan 0.000 0.217 221 P C 0.989 178.264 177.300 -0.041 0.000 1.148 221 P CA 1.567 64.641 63.100 -0.043 0.000 0.828 221 P CB 0.230 31.922 31.700 -0.012 0.000 0.783 222 S N -0.567 115.118 115.700 -0.025 0.000 2.474 222 S HA -0.103 4.330 4.470 -0.062 0.000 0.235 222 S C 1.189 175.749 174.600 -0.067 0.000 0.997 222 S CA 0.481 58.664 58.200 -0.030 0.000 0.949 222 S CB -1.405 61.791 63.200 -0.007 0.000 0.766 222 S HN 0.124 nan 8.310 nan 0.000 0.517 223 L N -0.298 120.857 121.223 -0.114 0.000 3.839 223 L HA -0.239 4.064 4.340 -0.062 0.000 0.416 223 L C -0.305 176.449 176.870 -0.193 0.000 1.195 223 L CA 0.535 55.269 54.840 -0.178 0.000 0.946 223 L CB -2.311 39.671 42.059 -0.129 0.000 1.891 223 L HN 0.558 nan 8.230 nan 0.000 0.963 224 Q N -1.020 118.673 119.800 -0.179 0.000 2.372 224 Q HA 0.620 4.923 4.340 -0.062 0.000 0.273 224 Q C -0.628 175.282 176.000 -0.150 0.000 1.078 224 Q CA -0.820 54.910 55.803 -0.122 0.000 0.806 224 Q CB 2.081 30.812 28.738 -0.011 0.000 1.332 224 Q HN 0.043 nan 8.270 nan 0.000 0.435 225 F N 0.498 120.478 119.950 0.051 0.000 2.418 225 F HA 0.195 4.694 4.527 -0.047 0.000 0.341 225 F C 0.493 176.356 175.800 0.105 0.000 1.120 225 F CA -0.530 57.531 58.000 0.102 0.000 1.232 225 F CB 0.666 39.720 39.000 0.090 0.000 1.175 225 F HN 0.186 nan 8.300 nan 0.000 0.569 226 V N 1.263 121.381 119.914 0.340 0.000 2.881 226 V HA 0.256 4.339 4.120 -0.062 0.000 0.303 226 V C 0.291 176.512 176.094 0.212 0.000 1.070 226 V CA -0.474 61.962 62.300 0.227 0.000 1.074 226 V CB 1.283 33.223 31.823 0.196 0.000 1.012 226 V HN 0.885 nan 8.190 nan 0.000 0.482 227 T N 1.178 115.814 114.554 0.138 0.000 2.918 227 T HA 0.448 4.761 4.350 -0.062 0.000 0.286 227 T C -2.078 172.669 174.700 0.078 0.000 1.026 227 T CA -2.116 60.045 62.100 0.102 0.000 1.031 227 T CB 2.003 70.919 68.868 0.080 0.000 1.046 227 T HN 0.368 nan 8.240 nan 0.000 0.479 228 P HA -0.106 nan 4.420 nan 0.000 0.216 228 P C 1.413 178.739 177.300 0.043 0.000 1.150 228 P CA 0.973 64.102 63.100 0.048 0.000 0.843 228 P CB 0.173 31.896 31.700 0.037 0.000 0.787 229 E N -0.232 119.993 120.200 0.043 0.000 2.085 229 E HA -0.265 4.048 4.350 -0.062 0.000 0.194 229 E C 2.018 178.643 176.600 0.040 0.000 0.994 229 E CA 1.246 57.669 56.400 0.039 0.000 0.801 229 E CB -0.222 29.501 29.700 0.038 0.000 0.743 229 E HN 0.293 nan 8.360 nan 0.000 0.453 230 Q N 0.025 119.853 119.800 0.047 0.000 2.084 230 Q HA -0.141 4.162 4.340 -0.062 0.000 0.202 230 Q C 2.412 178.439 176.000 0.045 0.000 0.978 230 Q CA 1.274 57.104 55.803 0.045 0.000 0.844 230 Q CB -0.025 28.744 28.738 0.052 0.000 0.898 230 Q HN 0.359 nan 8.270 nan 0.000 0.426 231 L N -0.434 120.817 121.223 0.048 0.000 2.093 231 L HA -0.096 4.207 4.340 -0.062 0.000 0.208 231 L C 2.379 179.274 176.870 0.041 0.000 1.085 231 L CA 1.014 55.880 54.840 0.044 0.000 0.755 231 L CB -0.737 41.347 42.059 0.042 0.000 0.904 231 L HN 0.337 nan 8.230 nan 0.000 0.435 232 G N -0.149 108.673 108.800 0.037 0.000 2.418 232 G HA2 -0.199 3.724 3.960 -0.062 0.000 0.217 232 G HA3 -0.199 3.724 3.960 -0.062 0.000 0.217 232 G C 1.595 176.520 174.900 0.041 0.000 1.158 232 G CA 0.726 45.845 45.100 0.031 0.000 0.771 232 G HN 0.481 nan 8.290 nan 0.000 0.545 233 G N 0.007 108.834 108.800 0.046 0.000 2.422 233 G HA2 -0.090 3.833 3.960 -0.062 0.000 0.218 233 G HA3 -0.090 3.833 3.960 -0.062 0.000 0.218 233 G C 1.801 176.760 174.900 0.098 0.000 1.140 233 G CA 1.667 46.803 45.100 0.060 0.000 0.775 233 G HN 0.392 nan 8.290 nan 0.000 0.545 234 T N 1.531 116.139 114.554 0.089 0.000 2.812 234 T HA 0.084 4.397 4.350 -0.062 0.000 0.264 234 T C 2.846 177.635 174.700 0.149 0.000 1.042 234 T CA 1.287 63.466 62.100 0.131 0.000 1.140 234 T CB -0.308 68.611 68.868 0.086 0.000 0.870 234 T HN 0.347 nan 8.240 nan 0.000 0.445 235 A N 1.122 123.993 122.820 0.085 0.000 1.902 235 A HA -0.060 4.223 4.320 -0.062 0.000 0.217 235 A C 2.578 180.195 177.584 0.054 0.000 1.181 235 A CA 1.319 53.390 52.037 0.055 0.000 0.623 235 A CB -1.117 17.902 19.000 0.032 0.000 0.818 235 A HN 0.336 nan 8.150 nan 0.000 0.443 236 V N -1.030 118.926 119.914 0.070 0.000 2.287 236 V HA -0.274 3.809 4.120 -0.062 0.000 0.248 236 V C 2.288 178.437 176.094 0.092 0.000 1.053 236 V CA 2.332 64.673 62.300 0.068 0.000 1.027 236 V CB -0.933 30.929 31.823 0.065 0.000 0.646 236 V HN 0.670 nan 8.190 nan 0.000 0.447 237 F N 0.404 120.361 119.950 0.012 0.000 2.102 237 F HA -0.168 4.323 4.527 -0.061 0.000 0.298 237 F C 2.044 177.853 175.800 0.015 0.000 1.105 237 F CA 1.686 59.694 58.000 0.013 0.000 1.239 237 F CB -0.434 38.571 39.000 0.008 0.000 0.991 237 F HN 0.031 nan 8.300 nan 0.000 0.474 238 L N -0.018 121.091 121.223 -0.190 0.000 2.191 238 L HA -0.153 4.150 4.340 -0.062 0.000 0.212 238 L C 2.606 179.339 176.870 -0.228 0.000 1.103 238 L CA 1.036 55.701 54.840 -0.292 0.000 0.769 238 L CB -1.049 40.960 42.059 -0.084 0.000 0.908 238 L HN 0.283 nan 8.230 nan 0.000 0.438 239 A N -0.479 122.274 122.820 -0.112 0.000 2.167 239 A HA -0.015 4.268 4.320 -0.062 0.000 0.214 239 A C 1.473 179.059 177.584 0.004 0.000 1.151 239 A CA 0.690 52.713 52.037 -0.023 0.000 0.735 239 A CB -0.353 18.667 19.000 0.034 0.000 0.802 239 A HN 0.460 nan 8.150 nan 0.000 0.467 240 S N -0.500 115.137 115.700 -0.104 0.000 2.645 240 S HA 0.210 4.643 4.470 -0.062 0.000 0.266 240 S C 0.283 174.845 174.600 -0.063 0.000 1.258 240 S CA -0.084 58.078 58.200 -0.062 0.000 0.990 240 S CB 0.672 63.835 63.200 -0.060 0.000 0.967 240 S HN 0.255 nan 8.310 nan 0.000 0.556 241 D N 0.969 121.366 120.400 -0.005 0.000 2.264 241 D HA 0.044 4.647 4.640 -0.062 0.000 0.208 241 D C 2.063 178.347 176.300 -0.027 0.000 0.966 241 D CA 1.353 55.360 54.000 0.011 0.000 0.864 241 D CB -0.722 40.096 40.800 0.030 0.000 0.933 241 D HN 0.694 nan 8.370 nan 0.000 0.499 242 A N 0.805 123.601 122.820 -0.040 0.000 2.019 242 A HA 0.019 4.302 4.320 -0.062 0.000 0.219 242 A C 2.032 179.554 177.584 -0.103 0.000 1.164 242 A CA 1.551 53.586 52.037 -0.004 0.000 0.644 242 A CB -0.229 18.860 19.000 0.150 0.000 0.805 242 A HN 0.199 nan 8.150 nan 0.000 0.449 243 A N -0.863 121.767 122.820 -0.317 0.000 2.415 243 A HA 0.604 4.887 4.320 -0.062 0.000 0.248 243 A C 1.808 179.279 177.584 -0.189 0.000 1.299 243 A CA 0.815 52.632 52.037 -0.368 0.000 0.899 243 A CB -0.644 17.927 19.000 -0.716 0.000 0.997 243 A HN 0.789 nan 8.150 nan 0.000 0.506 244 A N -0.636 122.117 122.820 -0.111 0.000 2.019 244 A HA -0.097 4.186 4.320 -0.062 0.000 0.219 244 A C 1.699 179.240 177.584 -0.071 0.000 1.164 244 A CA 1.170 53.160 52.037 -0.077 0.000 0.644 244 A CB -0.086 18.898 19.000 -0.028 0.000 0.805 244 A HN 0.420 nan 8.150 nan 0.000 0.449 245 Q N -0.622 119.146 119.800 -0.054 0.000 2.172 245 Q HA 0.350 4.653 4.340 -0.062 0.000 0.217 245 Q C -0.526 175.452 176.000 -0.036 0.000 0.832 245 Q CA 0.097 55.876 55.803 -0.040 0.000 1.010 245 Q CB 0.367 29.093 28.738 -0.020 0.000 1.133 245 Q HN 0.651 nan 8.270 nan 0.000 0.489 246 I N 1.078 121.615 120.570 -0.054 0.000 2.291 246 I HA 0.250 4.383 4.170 -0.062 0.000 0.290 246 I C 0.017 176.096 176.117 -0.063 0.000 1.050 246 I CA -0.007 61.269 61.300 -0.041 0.000 1.245 246 I CB 1.204 39.182 38.000 -0.036 0.000 1.405 246 I HN -0.201 nan 8.210 nan 0.000 0.478 247 T N 3.515 118.038 114.554 -0.052 0.000 2.932 247 T HA 0.515 4.828 4.350 -0.062 0.000 0.318 247 T C 0.335 175.003 174.700 -0.053 0.000 1.265 247 T CA 0.260 62.322 62.100 -0.063 0.000 1.036 247 T CB 1.516 70.338 68.868 -0.077 0.000 1.209 247 T HN 0.904 nan 8.240 nan 0.000 0.484 248 G N 2.161 110.926 108.800 -0.059 0.000 2.221 248 G HA2 -0.173 3.750 3.960 -0.062 0.000 0.265 248 G HA3 -0.173 3.750 3.960 -0.062 0.000 0.265 248 G C 0.206 175.080 174.900 -0.043 0.000 1.041 248 G CA 0.856 45.922 45.100 -0.057 0.000 0.807 248 G HN 0.973 nan 8.290 nan 0.000 0.502 249 T N -0.858 113.674 114.554 -0.036 0.000 2.858 249 T HA 0.808 5.121 4.350 -0.062 0.000 0.285 249 T C 0.319 175.002 174.700 -0.028 0.000 1.052 249 T CA 0.569 62.652 62.100 -0.028 0.000 1.009 249 T CB 1.534 70.393 68.868 -0.015 0.000 1.241 249 T HN 0.912 nan 8.240 nan 0.000 0.542 250 T N -0.226 114.311 114.554 -0.029 0.000 2.855 250 T HA 0.719 5.032 4.350 -0.062 0.000 0.281 250 T C -0.867 173.821 174.700 -0.020 0.000 1.007 250 T CA -0.675 61.403 62.100 -0.037 0.000 1.009 250 T CB 1.301 70.130 68.868 -0.064 0.000 0.983 250 T HN 0.319 nan 8.240 nan 0.000 0.455 251 V N 2.872 122.777 119.914 -0.014 0.000 2.326 251 V HA 0.388 4.471 4.120 -0.062 0.000 0.281 251 V C 0.246 176.327 176.094 -0.022 0.000 1.015 251 V CA -0.736 61.565 62.300 0.002 0.000 0.823 251 V CB 1.310 33.157 31.823 0.041 0.000 1.009 251 V HN 1.085 nan 8.190 nan 0.000 0.436 252 S N 3.979 119.660 115.700 -0.032 0.000 2.499 252 S HA 0.408 4.841 4.470 -0.062 0.000 0.275 252 S C 0.039 174.625 174.600 -0.025 0.000 1.257 252 S CA -0.327 57.842 58.200 -0.051 0.000 1.050 252 S CB 1.079 64.246 63.200 -0.055 0.000 0.937 252 S HN 0.501 nan 8.310 nan 0.000 0.490 253 V N 4.446 124.344 119.914 -0.027 0.000 2.315 253 V HA 0.311 4.394 4.120 -0.062 0.000 0.265 253 V C -0.286 175.825 176.094 0.028 0.000 1.019 253 V CA -0.597 61.708 62.300 0.009 0.000 0.824 253 V CB 0.623 32.456 31.823 0.018 0.000 1.072 253 V HN 0.977 nan 8.190 nan 0.000 0.448 254 D N 1.315 121.749 120.400 0.057 0.000 2.567 254 D HA 0.185 4.788 4.640 -0.062 0.000 0.268 254 D C 1.237 177.661 176.300 0.206 0.000 1.448 254 D CA 0.380 54.454 54.000 0.124 0.000 0.811 254 D CB 0.336 41.157 40.800 0.035 0.000 1.192 254 D HN 0.646 nan 8.370 nan 0.000 0.488 255 G N 0.210 109.090 108.800 0.132 0.000 2.179 255 G HA2 0.005 3.928 3.960 -0.062 0.000 0.257 255 G HA3 0.005 3.928 3.960 -0.062 0.000 0.257 255 G C 1.243 176.208 174.900 0.107 0.000 1.010 255 G CA 0.727 45.892 45.100 0.108 0.000 0.736 255 G HN 1.496 nan 8.290 nan 0.000 0.513 256 G N -2.097 106.776 108.800 0.123 0.000 2.157 256 G HA2 -0.301 3.622 3.960 -0.062 0.000 0.239 256 G HA3 -0.301 3.622 3.960 -0.062 0.000 0.239 256 G C 1.220 176.230 174.900 0.185 0.000 0.982 256 G CA 0.954 46.123 45.100 0.116 0.000 0.650 256 G HN 1.244 nan 8.290 nan 0.000 0.527 257 W N 2.242 123.547 121.300 0.007 0.000 2.317 257 W HA -0.183 4.455 4.660 -0.037 0.000 0.318 257 W C 2.265 178.783 176.519 -0.002 0.000 1.227 257 W CA 3.327 60.676 57.345 0.007 0.000 1.269 257 W CB -1.047 28.410 29.460 -0.004 0.000 1.155 257 W HN 0.613 nan 8.180 nan 0.000 0.484 258 T N -1.388 113.357 114.554 0.318 0.000 3.113 258 T HA 0.242 4.555 4.350 -0.062 0.000 0.256 258 T C 1.931 176.703 174.700 0.120 0.000 1.131 258 T CA 0.907 63.115 62.100 0.182 0.000 1.074 258 T CB -0.449 68.443 68.868 0.039 0.000 0.944 258 T HN 0.088 nan 8.240 nan 0.000 0.516 259 A N 2.458 125.343 122.820 0.109 0.000 1.969 259 A HA 0.070 4.353 4.320 -0.062 0.000 0.218 259 A C 1.651 179.274 177.584 0.064 0.000 1.169 259 A CA 0.567 52.646 52.037 0.069 0.000 0.635 259 A CB -0.399 18.635 19.000 0.058 0.000 0.810 259 A HN 0.799 nan 8.150 nan 0.000 0.445 260 R N 0.000 120.547 120.500 0.079 0.000 2.786 260 R HA 0.000 4.303 4.340 -0.062 0.000 0.208 260 R CA 0.000 56.135 56.100 0.058 0.000 0.921 260 R CB 0.000 30.320 30.300 0.034 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535