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 3een_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTESTLAFVF PGQGSQSLGM LAELSELHPQ IRETFAEASE GAGVDLWALS DATA SEQUENCE QGGPEEMLNR TEYTQPALLA AGVAVWRLWT AQRGQRPALL AGHSLGEYTA DATA SEQUENCE LVAAGVLSLH DGAHLVRLRG QFMQAAAPAG VGAMAAVLGA EDAVVLEVCA DATA SEQUENCE EAAGSQVVVP ANFNSPGQIV IGGDAAAVDR ALALLAERGV RKAVKLAVSV DATA SEQUENCE PSHTPLMRDA ANQLGEAMAG LSWHAPQIPV VQNVDARVHD GSAAIRQALV DATA SEQUENCE EQLYLPVQWT GCVQALASQG ITRIAECGPG KVLSGLIKRI DKSLDARPLA DATA SEQUENCE TPADYAGALD AWAH 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 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.627 32.600 0.046 0.000 1.302 2 T N 2.964 117.538 114.554 0.033 0.000 2.814 2 T HA 0.290 4.616 4.350 -0.040 0.000 0.297 2 T C -0.607 174.087 174.700 -0.009 0.000 0.956 2 T CA 0.246 62.363 62.100 0.029 0.000 1.123 2 T CB 0.562 69.451 68.868 0.034 0.000 0.902 2 T HN 0.311 nan 8.240 nan 0.000 0.528 3 E N 3.232 123.424 120.200 -0.013 0.000 2.109 3 E HA 0.345 4.671 4.350 -0.040 0.000 0.278 3 E C 1.044 177.612 176.600 -0.052 0.000 0.954 3 E CA -0.420 55.941 56.400 -0.065 0.000 0.779 3 E CB 0.874 30.519 29.700 -0.092 0.000 1.093 3 E HN 0.596 nan 8.360 nan 0.000 0.401 4 S N 1.976 117.641 115.700 -0.059 0.000 2.481 4 S HA -0.154 4.292 4.470 -0.040 0.000 0.231 4 S C 1.512 176.073 174.600 -0.065 0.000 0.996 4 S CA 1.181 59.352 58.200 -0.047 0.000 0.942 4 S CB -0.521 62.655 63.200 -0.041 0.000 0.768 4 S HN 0.581 nan 8.310 nan 0.000 0.520 5 T N -0.900 113.596 114.554 -0.096 0.000 3.107 5 T HA 0.395 4.720 4.350 -0.040 0.000 0.249 5 T C 0.064 174.657 174.700 -0.178 0.000 1.096 5 T CA -0.488 61.536 62.100 -0.126 0.000 1.012 5 T CB -0.305 68.481 68.868 -0.137 0.000 0.977 5 T HN 0.314 nan 8.240 nan 0.000 0.527 6 L N 1.971 123.106 121.223 -0.147 0.000 2.322 6 L HA 0.830 5.145 4.340 -0.040 0.000 0.281 6 L C -0.591 176.268 176.870 -0.019 0.000 1.014 6 L CA -0.862 53.881 54.840 -0.163 0.000 0.815 6 L CB 1.385 43.360 42.059 -0.141 0.000 1.247 6 L HN 0.220 nan 8.230 nan 0.000 0.421 7 A N 3.978 126.790 122.820 -0.014 0.000 2.374 7 A HA 0.798 5.094 4.320 -0.040 0.000 0.317 7 A C -1.458 176.252 177.584 0.210 0.000 1.094 7 A CA -0.414 51.681 52.037 0.096 0.000 0.765 7 A CB 0.792 19.801 19.000 0.015 0.000 1.268 7 A HN 0.523 nan 8.150 nan 0.000 0.438 8 F N 1.002 120.918 119.950 -0.056 0.000 2.443 8 F HA 0.538 5.053 4.527 -0.019 0.000 0.335 8 F C 0.435 176.092 175.800 -0.238 0.000 1.104 8 F CA -0.788 57.097 58.000 -0.192 0.000 1.013 8 F CB 2.180 41.070 39.000 -0.184 0.000 1.136 8 F HN 0.500 nan 8.300 nan 0.000 0.470 9 V N 0.922 120.681 119.914 -0.257 0.000 2.715 9 V HA 0.688 4.783 4.120 -0.040 0.000 0.310 9 V C -1.225 174.625 176.094 -0.406 0.000 1.054 9 V CA -0.997 61.255 62.300 -0.080 0.000 0.928 9 V CB 1.805 33.789 31.823 0.269 0.000 1.007 9 V HN 0.493 nan 8.190 nan 0.000 0.437 10 F N 4.751 124.786 119.950 0.142 0.000 2.493 10 F HA 0.716 5.226 4.527 -0.028 0.000 0.329 10 F C -2.173 173.638 175.800 0.019 0.000 1.126 10 F CA -2.261 55.791 58.000 0.086 0.000 0.937 10 F CB 2.406 41.457 39.000 0.085 0.000 1.146 10 F HN 0.425 nan 8.300 nan 0.000 0.442 11 P HA 0.360 nan 4.420 nan 0.000 0.276 11 P C -0.313 177.017 177.300 0.050 0.000 1.252 11 P CA -0.071 63.036 63.100 0.012 0.000 0.802 11 P CB 1.710 33.402 31.700 -0.014 0.000 1.035 12 G N -0.137 108.653 108.800 -0.016 0.000 3.217 12 G HA2 0.342 4.278 3.960 -0.040 0.000 0.213 12 G HA3 0.342 4.278 3.960 -0.040 0.000 0.213 12 G C -0.666 174.229 174.900 -0.010 0.000 1.294 12 G CA -0.503 44.617 45.100 0.033 0.000 0.987 12 G HN 0.485 nan 8.290 nan 0.000 0.584 13 Q N -0.429 119.378 119.800 0.012 0.000 2.368 13 Q HA 0.367 4.683 4.340 -0.040 0.000 0.331 13 Q C 1.215 177.190 176.000 -0.041 0.000 1.086 13 Q CA 2.336 58.137 55.803 -0.003 0.000 1.031 13 Q CB 0.276 29.024 28.738 0.017 0.000 1.125 13 Q HN 1.741 nan 8.270 nan 0.000 0.389 14 G N 1.978 110.760 108.800 -0.031 0.000 2.259 14 G HA2 -0.241 3.695 3.960 -0.040 0.000 0.217 14 G HA3 -0.241 3.695 3.960 -0.040 0.000 0.217 14 G C 0.953 175.829 174.900 -0.041 0.000 1.001 14 G CA 0.293 45.367 45.100 -0.044 0.000 0.627 14 G HN 0.576 nan 8.290 nan 0.000 0.501 15 S N 1.376 117.054 115.700 -0.036 0.000 2.524 15 S HA 0.139 4.585 4.470 -0.040 0.000 0.216 15 S C 1.324 175.930 174.600 0.010 0.000 0.987 15 S CA 0.881 59.068 58.200 -0.021 0.000 0.909 15 S CB 0.034 63.218 63.200 -0.025 0.000 0.781 15 S HN 0.881 nan 8.310 nan 0.000 0.521 16 Q N 2.221 122.031 119.800 0.018 0.000 2.443 16 Q HA 0.361 4.677 4.340 -0.040 0.000 0.232 16 Q C -0.411 175.596 176.000 0.011 0.000 1.026 16 Q CA 0.048 55.870 55.803 0.031 0.000 0.924 16 Q CB 0.591 29.351 28.738 0.037 0.000 1.256 16 Q HN 0.229 nan 8.270 nan 0.000 0.519 17 S N 0.424 116.127 115.700 0.004 0.000 2.543 17 S HA 0.375 4.820 4.470 -0.040 0.000 0.274 17 S C -0.338 174.235 174.600 -0.045 0.000 1.149 17 S CA -1.082 57.108 58.200 -0.017 0.000 0.866 17 S CB 0.729 63.921 63.200 -0.013 0.000 1.111 17 S HN 0.624 nan 8.310 nan 0.000 0.457 18 L N 2.202 123.388 121.223 -0.062 0.000 2.628 18 L HA 0.328 4.644 4.340 -0.040 0.000 0.274 18 L C 1.517 178.317 176.870 -0.117 0.000 1.209 18 L CA 1.868 56.648 54.840 -0.100 0.000 0.930 18 L CB -0.125 41.883 42.059 -0.086 0.000 1.183 18 L HN 1.439 nan 8.230 nan 0.000 0.492 19 G N 3.402 112.088 108.800 -0.190 0.000 2.157 19 G HA2 -0.297 3.638 3.960 -0.040 0.000 0.248 19 G HA3 -0.297 3.638 3.960 -0.040 0.000 0.248 19 G C 0.299 175.113 174.900 -0.142 0.000 0.979 19 G CA 0.210 45.192 45.100 -0.196 0.000 0.650 19 G HN 0.701 nan 8.290 nan 0.000 0.529 20 M N -0.358 119.174 119.600 -0.113 0.000 2.251 20 M HA 0.549 5.004 4.480 -0.040 0.000 0.343 20 M C 1.512 177.836 176.300 0.040 0.000 1.245 20 M CA 0.860 56.156 55.300 -0.007 0.000 1.061 20 M CB 0.138 32.768 32.600 0.049 0.000 1.723 20 M HN 0.660 nan 8.290 nan 0.000 0.449 21 L N 0.203 121.503 121.223 0.127 0.000 4.813 21 L HA -0.353 3.963 4.340 -0.040 0.000 0.434 21 L C 1.809 178.830 176.870 0.252 0.000 1.106 21 L CA 0.507 55.477 54.840 0.217 0.000 0.991 21 L CB -2.350 39.919 42.059 0.350 0.000 2.005 21 L HN 1.080 nan 8.230 nan 0.000 0.817 22 A N 0.499 123.407 122.820 0.146 0.000 1.884 22 A HA -0.248 4.048 4.320 -0.040 0.000 0.219 22 A C 2.053 179.719 177.584 0.137 0.000 1.197 22 A CA 2.337 54.465 52.037 0.152 0.000 0.637 22 A CB -0.317 18.696 19.000 0.021 0.000 0.827 22 A HN 0.701 nan 8.150 nan 0.000 0.450 23 E N -0.487 119.765 120.200 0.087 0.000 2.152 23 E HA -0.035 4.290 4.350 -0.040 0.000 0.192 23 E C 1.978 178.604 176.600 0.043 0.000 0.983 23 E CA 0.795 57.228 56.400 0.054 0.000 0.818 23 E CB -0.216 29.509 29.700 0.042 0.000 0.758 23 E HN 0.610 nan 8.360 nan 0.000 0.467 24 L N 0.653 121.923 121.223 0.078 0.000 2.056 24 L HA -0.151 4.165 4.340 -0.040 0.000 0.207 24 L C 2.670 179.572 176.870 0.053 0.000 1.078 24 L CA 0.988 55.876 54.840 0.079 0.000 0.749 24 L CB -0.304 41.824 42.059 0.114 0.000 0.901 24 L HN 0.159 nan 8.230 nan 0.000 0.433 25 S N -0.139 115.606 115.700 0.075 0.000 2.399 25 S HA -0.231 4.215 4.470 -0.040 0.000 0.231 25 S C 1.739 176.309 174.600 -0.050 0.000 1.022 25 S CA 1.483 59.677 58.200 -0.010 0.000 0.983 25 S CB -0.146 63.030 63.200 -0.041 0.000 0.803 25 S HN 0.429 nan 8.310 nan 0.000 0.480 26 E N 0.279 120.467 120.200 -0.021 0.000 2.204 26 E HA -0.065 4.261 4.350 -0.040 0.000 0.195 26 E C 1.802 178.322 176.600 -0.134 0.000 0.990 26 E CA 1.349 57.719 56.400 -0.051 0.000 0.821 26 E CB -0.128 29.557 29.700 -0.025 0.000 0.750 26 E HN 0.571 nan 8.360 nan 0.000 0.477 27 L N -0.368 120.707 121.223 -0.248 0.000 2.416 27 L HA 0.071 4.387 4.340 -0.040 0.000 0.216 27 L C 0.402 176.886 176.870 -0.643 0.000 1.098 27 L CA 0.276 54.816 54.840 -0.500 0.000 0.840 27 L CB 0.167 41.787 42.059 -0.732 0.000 0.981 27 L HN 0.123 nan 8.230 nan 0.000 0.462 28 H N -0.784 118.248 119.070 -0.064 0.000 3.036 28 H HA 0.224 4.753 4.556 -0.044 0.000 0.295 28 H C -1.982 173.292 175.328 -0.089 0.000 1.124 28 H CA -1.809 54.196 56.048 -0.073 0.000 1.507 28 H CB 1.335 31.046 29.762 -0.087 0.000 1.591 28 H HN -0.198 nan 8.280 nan 0.000 0.510 29 P HA -0.247 nan 4.420 nan 0.000 0.217 29 P C 1.853 179.121 177.300 -0.053 0.000 1.148 29 P CA 1.223 64.293 63.100 -0.051 0.000 0.834 29 P CB 0.504 32.185 31.700 -0.033 0.000 0.783 30 Q N -0.013 119.784 119.800 -0.005 0.000 2.234 30 Q HA -0.182 4.134 4.340 -0.040 0.000 0.206 30 Q C 1.947 177.944 176.000 -0.006 0.000 0.980 30 Q CA 1.424 57.226 55.803 -0.002 0.000 0.869 30 Q CB -0.732 28.014 28.738 0.014 0.000 0.912 30 Q HN 0.281 nan 8.270 nan 0.000 0.436 31 I N 0.391 120.947 120.570 -0.023 0.000 2.127 31 I HA -0.333 3.813 4.170 -0.040 0.000 0.241 31 I C 2.624 178.680 176.117 -0.103 0.000 1.075 31 I CA 1.658 62.950 61.300 -0.013 0.000 1.334 31 I CB -0.267 37.721 38.000 -0.021 0.000 1.040 31 I HN 0.172 nan 8.210 nan 0.000 0.405 32 R N 0.509 120.754 120.500 -0.425 0.000 2.115 32 R HA -0.139 4.177 4.340 -0.040 0.000 0.230 32 R C 2.129 178.325 176.300 -0.173 0.000 1.111 32 R CA 1.186 56.933 56.100 -0.588 0.000 0.976 32 R CB -0.309 29.510 30.300 -0.802 0.000 0.870 32 R HN 0.482 nan 8.270 nan 0.000 0.445 33 E N -0.016 120.127 120.200 -0.096 0.000 2.077 33 E HA -0.131 4.194 4.350 -0.040 0.000 0.193 33 E C 1.850 178.474 176.600 0.040 0.000 0.989 33 E CA 1.599 57.989 56.400 -0.017 0.000 0.800 33 E CB -0.050 29.640 29.700 -0.016 0.000 0.746 33 E HN 0.250 nan 8.360 nan 0.000 0.452 34 T N 0.721 115.314 114.554 0.065 0.000 2.720 34 T HA -0.153 4.172 4.350 -0.040 0.000 0.268 34 T C 1.474 176.225 174.700 0.085 0.000 1.037 34 T CA 1.107 63.255 62.100 0.079 0.000 1.144 34 T CB -0.338 68.585 68.868 0.092 0.000 0.864 34 T HN 0.081 nan 8.240 nan 0.000 0.444 35 F N 1.517 121.475 119.950 0.013 0.000 2.186 35 F HA 0.066 4.567 4.527 -0.044 0.000 0.299 35 F C 2.600 178.444 175.800 0.074 0.000 1.090 35 F CA 0.688 58.740 58.000 0.087 0.000 1.307 35 F CB -0.735 38.379 39.000 0.190 0.000 1.019 35 F HN 0.122 nan 8.300 nan 0.000 0.489 36 A N -0.437 122.503 122.820 0.200 0.000 1.933 36 A HA -0.240 4.055 4.320 -0.040 0.000 0.218 36 A C 2.191 179.835 177.584 0.101 0.000 1.175 36 A CA 1.892 54.007 52.037 0.130 0.000 0.628 36 A CB -0.795 18.249 19.000 0.075 0.000 0.814 36 A HN 0.471 nan 8.150 nan 0.000 0.444 37 E N -0.137 120.114 120.200 0.084 0.000 2.072 37 E HA -0.041 4.285 4.350 -0.040 0.000 0.190 37 E C 2.114 178.754 176.600 0.066 0.000 0.982 37 E CA 0.901 57.350 56.400 0.081 0.000 0.803 37 E CB -0.269 29.470 29.700 0.066 0.000 0.755 37 E HN 0.488 nan 8.360 nan 0.000 0.453 38 A N 0.818 123.650 122.820 0.021 0.000 1.877 38 A HA -0.163 4.133 4.320 -0.040 0.000 0.216 38 A C 2.393 179.966 177.584 -0.017 0.000 1.186 38 A CA 1.798 53.815 52.037 -0.034 0.000 0.620 38 A CB -0.708 18.224 19.000 -0.114 0.000 0.822 38 A HN 0.314 nan 8.150 nan 0.000 0.443 39 S N -0.029 115.703 115.700 0.053 0.000 2.387 39 S HA -0.184 4.262 4.470 -0.040 0.000 0.230 39 S C 1.856 176.479 174.600 0.039 0.000 1.035 39 S CA 1.448 59.693 58.200 0.075 0.000 1.014 39 S CB -0.323 62.959 63.200 0.137 0.000 0.836 39 S HN 0.584 nan 8.310 nan 0.000 0.466 40 E N 0.859 121.085 120.200 0.044 0.000 2.077 40 E HA -0.086 4.240 4.350 -0.040 0.000 0.193 40 E C 2.374 178.905 176.600 -0.114 0.000 0.989 40 E CA 1.236 57.670 56.400 0.057 0.000 0.800 40 E CB -0.789 29.025 29.700 0.190 0.000 0.746 40 E HN 0.575 nan 8.360 nan 0.000 0.452 41 G N 0.767 109.311 108.800 -0.427 0.000 2.403 41 G HA2 -0.114 3.821 3.960 -0.040 0.000 0.216 41 G HA3 -0.114 3.821 3.960 -0.040 0.000 0.216 41 G C 1.676 176.446 174.900 -0.217 0.000 1.154 41 G CA 0.879 45.555 45.100 -0.707 0.000 0.784 41 G HN 0.369 nan 8.290 nan 0.000 0.538 42 A N -0.020 122.728 122.820 -0.120 0.000 2.066 42 A HA 0.394 4.689 4.320 -0.040 0.000 0.218 42 A C 2.242 179.820 177.584 -0.010 0.000 1.157 42 A CA 1.548 53.551 52.037 -0.056 0.000 0.670 42 A CB -0.640 18.348 19.000 -0.020 0.000 0.804 42 A HN 1.587 nan 8.150 nan 0.000 0.453 43 G N -1.565 107.240 108.800 0.008 0.000 2.168 43 G HA2 -0.178 3.758 3.960 -0.040 0.000 0.257 43 G HA3 -0.178 3.758 3.960 -0.040 0.000 0.257 43 G C 0.114 175.057 174.900 0.071 0.000 0.997 43 G CA 0.539 45.663 45.100 0.041 0.000 0.708 43 G HN 1.300 nan 8.290 nan 0.000 0.520 44 V N -1.472 118.494 119.914 0.087 0.000 2.962 44 V HA 0.646 4.741 4.120 -0.040 0.000 0.313 44 V C -0.261 175.890 176.094 0.096 0.000 1.099 44 V CA -1.215 61.144 62.300 0.098 0.000 0.971 44 V CB 2.118 34.032 31.823 0.151 0.000 1.028 44 V HN 0.175 nan 8.190 nan 0.000 0.430 45 D N 1.949 122.398 120.400 0.083 0.000 2.402 45 D HA 0.265 4.881 4.640 -0.040 0.000 0.235 45 D C 0.841 177.234 176.300 0.154 0.000 1.226 45 D CA 0.113 54.187 54.000 0.122 0.000 0.918 45 D CB 0.912 41.768 40.800 0.095 0.000 1.043 45 D HN 0.527 nan 8.370 nan 0.000 0.506 46 L N 3.246 124.620 121.223 0.251 0.000 2.156 46 L HA -0.019 4.297 4.340 -0.040 0.000 0.208 46 L C 2.301 179.422 176.870 0.419 0.000 1.095 46 L CA 0.439 55.482 54.840 0.338 0.000 0.770 46 L CB -0.217 42.081 42.059 0.399 0.000 0.914 46 L HN 0.539 nan 8.230 nan 0.000 0.439 47 W N 1.163 122.592 121.300 0.215 0.000 2.379 47 W HA -0.220 4.412 4.660 -0.045 0.000 0.307 47 W C 2.446 178.913 176.519 -0.087 0.000 1.200 47 W CA 1.557 58.843 57.345 -0.098 0.000 1.297 47 W CB 0.057 29.428 29.460 -0.149 0.000 1.140 47 W HN 0.180 nan 8.180 nan 0.000 0.507 48 A N 0.747 123.571 122.820 0.006 0.000 1.902 48 A HA -0.246 4.050 4.320 -0.040 0.000 0.217 48 A C 1.907 179.386 177.584 -0.175 0.000 1.181 48 A CA 1.807 53.784 52.037 -0.100 0.000 0.623 48 A CB -1.231 17.766 19.000 -0.005 0.000 0.818 48 A HN 0.339 nan 8.150 nan 0.000 0.443 49 L N 0.815 121.967 121.223 -0.117 0.000 2.046 49 L HA -0.130 4.185 4.340 -0.040 0.000 0.208 49 L C 2.715 179.482 176.870 -0.170 0.000 1.077 49 L CA 2.904 57.664 54.840 -0.133 0.000 0.747 49 L CB -0.656 41.340 42.059 -0.105 0.000 0.896 49 L HN 0.495 nan 8.230 nan 0.000 0.432 50 S N -2.092 113.485 115.700 -0.206 0.000 2.436 50 S HA -0.107 4.339 4.470 -0.040 0.000 0.228 50 S C 1.778 176.137 174.600 -0.402 0.000 1.014 50 S CA 0.509 58.565 58.200 -0.240 0.000 0.950 50 S CB -0.321 62.794 63.200 -0.141 0.000 0.784 50 S HN 0.538 nan 8.310 nan 0.000 0.504 51 Q N 1.095 120.537 119.800 -0.597 0.000 2.134 51 Q HA 0.280 4.596 4.340 -0.040 0.000 0.195 51 Q C 2.246 178.051 176.000 -0.325 0.000 0.958 51 Q CA 1.627 57.084 55.803 -0.578 0.000 0.840 51 Q CB -1.020 27.224 28.738 -0.823 0.000 0.918 51 Q HN 0.658 nan 8.270 nan 0.000 0.467 52 G N -0.647 107.991 108.800 -0.269 0.000 2.921 52 G HA2 0.421 4.356 3.960 -0.040 0.000 0.213 52 G HA3 0.421 4.356 3.960 -0.040 0.000 0.213 52 G C 0.565 175.385 174.900 -0.133 0.000 1.143 52 G CA 0.488 45.487 45.100 -0.169 0.000 0.764 52 G HN 0.570 nan 8.290 nan 0.000 0.542 53 G N 0.374 109.089 108.800 -0.143 0.000 2.587 53 G HA2 -0.050 3.886 3.960 -0.040 0.000 0.212 53 G HA3 -0.050 3.886 3.960 -0.040 0.000 0.212 53 G C -2.759 172.071 174.900 -0.117 0.000 1.327 53 G CA -0.432 44.599 45.100 -0.116 0.000 0.898 53 G HN 0.304 nan 8.290 nan 0.000 0.551 54 P HA 0.251 nan 4.420 nan 0.000 0.271 54 P C 0.642 177.894 177.300 -0.081 0.000 1.220 54 P CA 0.166 63.215 63.100 -0.085 0.000 0.768 54 P CB 1.385 33.039 31.700 -0.076 0.000 0.848 55 E N 2.061 122.222 120.200 -0.065 0.000 2.130 55 E HA -0.274 4.052 4.350 -0.040 0.000 0.196 55 E C 1.653 178.234 176.600 -0.032 0.000 0.998 55 E CA 1.345 57.715 56.400 -0.050 0.000 0.806 55 E CB 0.055 29.729 29.700 -0.043 0.000 0.738 55 E HN 0.580 nan 8.360 nan 0.000 0.459 56 E N -0.069 120.113 120.200 -0.029 0.000 2.070 56 E HA -0.251 4.074 4.350 -0.040 0.000 0.197 56 E C 2.040 178.642 176.600 0.004 0.000 1.004 56 E CA 1.737 58.130 56.400 -0.012 0.000 0.805 56 E CB -0.034 29.658 29.700 -0.013 0.000 0.744 56 E HN 0.322 nan 8.360 nan 0.000 0.451 57 M N -0.148 119.435 119.600 -0.030 0.000 2.132 57 M HA -0.123 4.333 4.480 -0.040 0.000 0.263 57 M C 2.394 178.711 176.300 0.029 0.000 1.065 57 M CA 0.711 55.988 55.300 -0.038 0.000 1.122 57 M CB -0.220 32.226 32.600 -0.257 0.000 1.365 57 M HN 0.241 nan 8.290 nan 0.000 0.411 58 L N 1.277 122.487 121.223 -0.022 0.000 2.081 58 L HA -0.206 4.110 4.340 -0.040 0.000 0.212 58 L C 1.629 178.536 176.870 0.061 0.000 1.080 58 L CA 1.903 56.755 54.840 0.020 0.000 0.754 58 L CB -0.734 41.312 42.059 -0.022 0.000 0.893 58 L HN 0.273 nan 8.230 nan 0.000 0.433 59 N N -0.532 118.194 118.700 0.044 0.000 2.412 59 N HA -0.003 4.713 4.740 -0.040 0.000 0.184 59 N C 0.342 175.880 175.510 0.046 0.000 1.101 59 N CA 0.191 53.262 53.050 0.035 0.000 0.881 59 N CB -0.209 38.287 38.487 0.014 0.000 0.969 59 N HN 0.233 nan 8.380 nan 0.000 0.459 60 R N 0.461 121.014 120.500 0.089 0.000 2.298 60 R HA 0.113 4.428 4.340 -0.040 0.000 0.310 60 R C 1.373 177.694 176.300 0.035 0.000 1.068 60 R CA 0.110 56.259 56.100 0.082 0.000 0.957 60 R CB 0.508 30.914 30.300 0.177 0.000 1.003 60 R HN -0.165 nan 8.270 nan 0.000 0.454 61 T N 2.298 116.831 114.554 -0.035 0.000 2.881 61 T HA -0.158 4.167 4.350 -0.040 0.000 0.270 61 T C 1.105 175.715 174.700 -0.150 0.000 1.068 61 T CA 1.849 63.908 62.100 -0.069 0.000 1.131 61 T CB -0.024 68.805 68.868 -0.065 0.000 0.871 61 T HN 0.787 nan 8.240 nan 0.000 0.479 62 E N -1.182 118.854 120.200 -0.274 0.000 2.274 62 E HA -0.119 4.207 4.350 -0.040 0.000 0.194 62 E C 1.354 177.663 176.600 -0.485 0.000 0.996 62 E CA 1.014 57.152 56.400 -0.437 0.000 0.840 62 E CB -0.323 29.022 29.700 -0.591 0.000 0.772 62 E HN 0.599 nan 8.360 nan 0.000 0.491 63 Y N 0.915 121.179 120.300 -0.061 0.000 2.396 63 Y HA 0.026 4.551 4.550 -0.041 0.000 0.292 63 Y C 2.889 178.773 175.900 -0.028 0.000 1.128 63 Y CA 1.009 59.085 58.100 -0.040 0.000 1.194 63 Y CB -0.571 37.874 38.460 -0.026 0.000 1.124 63 Y HN 0.155 nan 8.280 nan 0.000 0.543 64 T N -0.365 114.251 114.554 0.103 0.000 2.803 64 T HA -0.221 4.105 4.350 -0.040 0.000 0.269 64 T C 1.656 176.372 174.700 0.027 0.000 1.052 64 T CA 1.888 64.026 62.100 0.064 0.000 1.136 64 T CB -0.111 68.785 68.868 0.046 0.000 0.864 64 T HN 0.422 nan 8.240 nan 0.000 0.467 65 Q N 0.874 120.658 119.800 -0.026 0.000 1.993 65 Q HA -0.012 4.304 4.340 -0.040 0.000 0.202 65 Q C -0.267 175.697 176.000 -0.061 0.000 0.984 65 Q CA 1.871 57.636 55.803 -0.063 0.000 0.837 65 Q CB -0.901 27.754 28.738 -0.139 0.000 0.902 65 Q HN 0.513 nan 8.270 nan 0.000 0.423 66 P HA -0.099 nan 4.420 nan 0.000 0.221 66 P C 0.696 177.973 177.300 -0.038 0.000 1.150 66 P CA 1.633 64.695 63.100 -0.064 0.000 0.800 66 P CB -0.022 31.645 31.700 -0.054 0.000 0.787 67 A N -0.097 122.744 122.820 0.034 0.000 1.930 67 A HA -0.080 4.215 4.320 -0.040 0.000 0.217 67 A C 2.333 179.956 177.584 0.064 0.000 1.175 67 A CA 1.121 53.220 52.037 0.104 0.000 0.627 67 A CB -1.472 17.638 19.000 0.183 0.000 0.815 67 A HN 0.129 nan 8.150 nan 0.000 0.443 68 L N -1.092 120.161 121.223 0.051 0.000 2.131 68 L HA -0.029 4.287 4.340 -0.040 0.000 0.206 68 L C 2.526 179.416 176.870 0.033 0.000 1.087 68 L CA 0.815 55.694 54.840 0.066 0.000 0.767 68 L CB -0.318 41.781 42.059 0.066 0.000 0.917 68 L HN 0.497 nan 8.230 nan 0.000 0.441 69 L N -0.056 121.155 121.223 -0.020 0.000 2.017 69 L HA -0.196 4.120 4.340 -0.040 0.000 0.208 69 L C 2.751 179.554 176.870 -0.112 0.000 1.073 69 L CA 1.648 56.458 54.840 -0.050 0.000 0.745 69 L CB -0.318 41.701 42.059 -0.068 0.000 0.894 69 L HN 0.189 nan 8.230 nan 0.000 0.432 70 A N -0.055 122.623 122.820 -0.237 0.000 1.892 70 A HA -0.282 4.014 4.320 -0.040 0.000 0.218 70 A C 2.459 179.751 177.584 -0.486 0.000 1.188 70 A CA 2.204 53.936 52.037 -0.508 0.000 0.631 70 A CB -1.290 17.117 19.000 -0.989 0.000 0.822 70 A HN 0.622 nan 8.150 nan 0.000 0.447 71 A N -0.754 121.886 122.820 -0.301 0.000 1.908 71 A HA 0.078 4.374 4.320 -0.040 0.000 0.218 71 A C 2.440 180.158 177.584 0.222 0.000 1.181 71 A CA 2.139 54.282 52.037 0.178 0.000 0.627 71 A CB -1.426 17.777 19.000 0.338 0.000 0.818 71 A HN 0.803 nan 8.150 nan 0.000 0.445 72 G N -0.748 108.169 108.800 0.195 0.000 2.404 72 G HA2 -0.075 3.861 3.960 -0.040 0.000 0.215 72 G HA3 -0.075 3.861 3.960 -0.040 0.000 0.215 72 G C 1.480 176.612 174.900 0.387 0.000 1.174 72 G CA 1.226 46.541 45.100 0.360 0.000 0.780 72 G HN 0.341 nan 8.290 nan 0.000 0.537 73 V N 1.553 121.577 119.914 0.184 0.000 2.427 73 V HA -0.065 4.031 4.120 -0.040 0.000 0.248 73 V C 3.283 179.552 176.094 0.292 0.000 1.051 73 V CA 1.731 64.160 62.300 0.215 0.000 1.048 73 V CB -0.749 31.106 31.823 0.053 0.000 0.666 73 V HN 0.468 nan 8.190 nan 0.000 0.456 74 A N 0.250 123.196 122.820 0.209 0.000 1.883 74 A HA -0.173 4.123 4.320 -0.040 0.000 0.217 74 A C 2.390 180.137 177.584 0.272 0.000 1.186 74 A CA 2.291 54.468 52.037 0.233 0.000 0.624 74 A CB -0.718 18.465 19.000 0.305 0.000 0.822 74 A HN 0.352 nan 8.150 nan 0.000 0.444 75 V N -1.109 119.008 119.914 0.340 0.000 2.358 75 V HA -0.255 3.841 4.120 -0.040 0.000 0.246 75 V C 2.253 178.643 176.094 0.494 0.000 1.047 75 V CA 1.615 64.136 62.300 0.368 0.000 1.035 75 V CB -1.110 30.936 31.823 0.372 0.000 0.658 75 V HN 0.846 nan 8.190 nan 0.000 0.452 76 W N 1.643 123.177 121.300 0.390 0.000 2.318 76 W HA -0.254 4.378 4.660 -0.046 0.000 0.313 76 W C 2.551 179.249 176.519 0.297 0.000 1.221 76 W CA 2.122 59.700 57.345 0.387 0.000 1.266 76 W CB -0.209 29.470 29.460 0.365 0.000 1.150 76 W HN 0.190 nan 8.180 nan 0.000 0.496 77 R N -0.181 120.442 120.500 0.206 0.000 2.115 77 R HA -0.160 4.156 4.340 -0.040 0.000 0.226 77 R C 2.278 178.580 176.300 0.002 0.000 1.100 77 R CA 1.336 57.457 56.100 0.035 0.000 0.980 77 R CB -0.822 29.551 30.300 0.121 0.000 0.875 77 R HN 0.180 nan 8.270 nan 0.000 0.445 78 L N 0.530 121.792 121.223 0.066 0.000 2.017 78 L HA -0.171 4.144 4.340 -0.040 0.000 0.208 78 L C 1.962 178.899 176.870 0.112 0.000 1.073 78 L CA 1.695 56.526 54.840 -0.015 0.000 0.745 78 L CB -0.650 41.332 42.059 -0.128 0.000 0.894 78 L HN 0.326 nan 8.230 nan 0.000 0.432 79 W N 0.097 121.452 121.300 0.092 0.000 2.358 79 W HA -0.202 4.427 4.660 -0.051 0.000 0.303 79 W C 1.946 178.401 176.519 -0.107 0.000 1.208 79 W CA 2.021 59.450 57.345 0.141 0.000 1.274 79 W CB -0.502 29.096 29.460 0.230 0.000 1.138 79 W HN 0.200 nan 8.180 nan 0.000 0.515 80 T N 1.465 115.947 114.554 -0.121 0.000 2.708 80 T HA -0.143 4.183 4.350 -0.040 0.000 0.266 80 T C 2.109 176.693 174.700 -0.193 0.000 1.037 80 T CA 2.233 64.164 62.100 -0.282 0.000 1.146 80 T CB -0.767 67.812 68.868 -0.481 0.000 0.865 80 T HN 0.203 nan 8.240 nan 0.000 0.435 81 A N 1.330 124.068 122.820 -0.137 0.000 1.978 81 A HA -0.120 4.176 4.320 -0.040 0.000 0.220 81 A C 2.042 179.556 177.584 -0.116 0.000 1.170 81 A CA 1.196 53.170 52.037 -0.104 0.000 0.636 81 A CB -0.484 18.470 19.000 -0.077 0.000 0.810 81 A HN 0.531 nan 8.150 nan 0.000 0.448 82 Q N -1.229 118.483 119.800 -0.146 0.000 2.282 82 Q HA 0.130 4.445 4.340 -0.040 0.000 0.205 82 Q C -0.356 175.498 176.000 -0.245 0.000 0.915 82 Q CA -0.137 55.571 55.803 -0.158 0.000 0.949 82 Q CB 0.136 28.820 28.738 -0.090 0.000 1.035 82 Q HN 0.592 nan 8.270 nan 0.000 0.484 83 R N -1.010 119.345 120.500 -0.241 0.000 3.770 83 R HA -0.154 4.161 4.340 -0.040 0.000 0.305 83 R C 0.507 176.617 176.300 -0.317 0.000 1.184 83 R CA 0.289 56.260 56.100 -0.215 0.000 0.823 83 R CB -2.399 27.819 30.300 -0.137 0.000 1.285 83 R HN 0.364 nan 8.270 nan 0.000 0.499 84 G N 0.777 109.186 108.800 -0.651 0.000 2.732 84 G HA2 0.031 3.967 3.960 -0.040 0.000 0.244 84 G HA3 0.031 3.967 3.960 -0.040 0.000 0.244 84 G C 0.172 174.958 174.900 -0.190 0.000 1.226 84 G CA -0.404 44.106 45.100 -0.984 0.000 0.860 84 G HN 0.216 nan 8.290 nan 0.000 0.583 85 Q N -0.294 119.663 119.800 0.261 0.000 2.364 85 Q HA 0.140 4.456 4.340 -0.040 0.000 0.267 85 Q C 0.261 176.490 176.000 0.382 0.000 0.999 85 Q CA 0.216 56.221 55.803 0.336 0.000 0.886 85 Q CB 1.099 30.027 28.738 0.317 0.000 1.243 85 Q HN 0.388 nan 8.270 nan 0.000 0.415 86 R N 3.250 123.856 120.500 0.176 0.000 2.298 86 R HA 0.211 4.527 4.340 -0.040 0.000 0.310 86 R C -2.125 174.244 176.300 0.114 0.000 1.068 86 R CA -1.619 54.552 56.100 0.118 0.000 0.957 86 R CB 0.335 30.689 30.300 0.089 0.000 1.003 86 R HN 0.400 nan 8.270 nan 0.000 0.454 87 P HA -0.003 nan 4.420 nan 0.000 0.271 87 P C -0.383 176.976 177.300 0.098 0.000 1.218 87 P CA 0.109 63.287 63.100 0.130 0.000 0.780 87 P CB 1.246 33.063 31.700 0.195 0.000 0.901 88 A N 3.531 126.387 122.820 0.060 0.000 2.072 88 A HA 0.155 4.451 4.320 -0.040 0.000 0.216 88 A C 0.968 178.578 177.584 0.044 0.000 1.156 88 A CA 0.955 53.016 52.037 0.040 0.000 0.701 88 A CB -0.331 18.674 19.000 0.008 0.000 0.816 88 A HN 0.529 nan 8.150 nan 0.000 0.458 89 L N -0.603 120.654 121.223 0.057 0.000 2.393 89 L HA 0.578 4.893 4.340 -0.040 0.000 0.260 89 L C -1.247 175.683 176.870 0.099 0.000 1.002 89 L CA -0.684 54.188 54.840 0.053 0.000 0.818 89 L CB 2.287 44.357 42.059 0.019 0.000 1.369 89 L HN 0.121 nan 8.230 nan 0.000 0.412 90 L N 1.293 122.580 121.223 0.106 0.000 2.354 90 L HA 0.984 5.299 4.340 -0.040 0.000 0.264 90 L C -0.507 176.470 176.870 0.179 0.000 1.008 90 L CA -0.548 54.406 54.840 0.189 0.000 0.819 90 L CB 2.036 44.210 42.059 0.192 0.000 1.339 90 L HN 0.722 nan 8.230 nan 0.000 0.420 91 A N 0.712 123.694 122.820 0.271 0.000 2.593 91 A HA 0.993 5.289 4.320 -0.040 0.000 0.290 91 A C -0.842 177.046 177.584 0.507 0.000 1.126 91 A CA -0.188 52.041 52.037 0.320 0.000 0.695 91 A CB 2.044 21.186 19.000 0.238 0.000 1.290 91 A HN 0.813 nan 8.150 nan 0.000 0.414 92 G N -0.618 108.481 108.800 0.498 0.000 2.698 92 G HA2 0.516 4.452 3.960 -0.040 0.000 0.293 92 G HA3 0.516 4.452 3.960 -0.040 0.000 0.293 92 G C -1.704 173.332 174.900 0.226 0.000 1.437 92 G CA -0.478 44.864 45.100 0.403 0.000 0.852 92 G HN 0.906 nan 8.290 nan 0.000 0.499 93 H N 1.401 120.373 119.070 -0.164 0.000 2.761 93 H HA 0.502 5.034 4.556 -0.039 0.000 0.284 93 H C 1.064 176.359 175.328 -0.054 0.000 1.105 93 H CA 1.103 56.971 56.048 -0.299 0.000 1.352 93 H CB 1.067 30.395 29.762 -0.723 0.000 1.423 93 H HN 0.857 nan 8.280 nan 0.000 0.464 94 S N 3.928 119.633 115.700 0.008 0.000 4.157 94 S HA -0.293 4.153 4.470 -0.040 0.000 0.552 94 S C 1.768 176.546 174.600 0.297 0.000 1.867 94 S CA 1.198 59.513 58.200 0.191 0.000 4.248 94 S CB -1.307 62.107 63.200 0.357 0.000 0.222 94 S HN 0.635 nan 8.310 nan 0.000 0.457 95 L N 2.665 124.046 121.223 0.263 0.000 2.043 95 L HA -0.044 4.272 4.340 -0.040 0.000 0.212 95 L C 2.529 179.555 176.870 0.261 0.000 1.075 95 L CA 3.192 58.172 54.840 0.234 0.000 0.752 95 L CB -2.085 40.031 42.059 0.095 0.000 0.891 95 L HN 0.869 nan 8.230 nan 0.000 0.432 96 G N -0.594 108.330 108.800 0.207 0.000 2.499 96 G HA2 -0.333 3.603 3.960 -0.040 0.000 0.221 96 G HA3 -0.333 3.603 3.960 -0.040 0.000 0.221 96 G C 1.465 176.477 174.900 0.188 0.000 1.109 96 G CA 0.867 46.098 45.100 0.218 0.000 0.749 96 G HN 0.635 nan 8.290 nan 0.000 0.568 97 E N -0.911 119.394 120.200 0.176 0.000 2.152 97 E HA -0.084 4.242 4.350 -0.040 0.000 0.192 97 E C 1.882 178.433 176.600 -0.082 0.000 0.983 97 E CA 0.467 56.901 56.400 0.056 0.000 0.818 97 E CB -0.131 29.576 29.700 0.011 0.000 0.758 97 E HN 0.615 nan 8.360 nan 0.000 0.467 98 Y N 0.316 120.605 120.300 -0.018 0.000 2.220 98 Y HA -0.117 4.408 4.550 -0.042 0.000 0.291 98 Y C 2.594 178.385 175.900 -0.182 0.000 1.129 98 Y CA 1.620 59.685 58.100 -0.060 0.000 1.161 98 Y CB -0.449 37.991 38.460 -0.034 0.000 0.997 98 Y HN 0.064 nan 8.280 nan 0.000 0.522 99 T N -0.094 114.410 114.554 -0.084 0.000 2.720 99 T HA -0.270 4.056 4.350 -0.040 0.000 0.268 99 T C 2.219 176.410 174.700 -0.847 0.000 1.037 99 T CA 1.392 63.253 62.100 -0.399 0.000 1.144 99 T CB -0.689 67.981 68.868 -0.331 0.000 0.864 99 T HN 0.432 nan 8.240 nan 0.000 0.444 100 A N 1.056 123.445 122.820 -0.718 0.000 1.933 100 A HA 0.058 4.353 4.320 -0.040 0.000 0.218 100 A C 2.293 179.625 177.584 -0.419 0.000 1.175 100 A CA 1.115 52.771 52.037 -0.634 0.000 0.628 100 A CB -0.767 18.198 19.000 -0.059 0.000 0.814 100 A HN 0.484 nan 8.150 nan 0.000 0.444 101 L N -0.711 120.344 121.223 -0.280 0.000 2.156 101 L HA -0.099 4.217 4.340 -0.040 0.000 0.208 101 L C 2.433 179.175 176.870 -0.213 0.000 1.095 101 L CA 0.595 55.325 54.840 -0.183 0.000 0.770 101 L CB -0.350 41.642 42.059 -0.111 0.000 0.914 101 L HN 0.231 nan 8.230 nan 0.000 0.439 102 V N 0.083 119.838 119.914 -0.265 0.000 2.307 102 V HA -0.270 3.826 4.120 -0.040 0.000 0.245 102 V C 2.772 178.682 176.094 -0.307 0.000 1.045 102 V CA 1.777 63.934 62.300 -0.239 0.000 1.024 102 V CB -0.971 30.735 31.823 -0.195 0.000 0.651 102 V HN 0.468 nan 8.190 nan 0.000 0.449 103 A N 0.173 122.645 122.820 -0.580 0.000 1.940 103 A HA -0.101 4.195 4.320 -0.040 0.000 0.219 103 A C 2.236 179.509 177.584 -0.518 0.000 1.176 103 A CA 1.941 53.421 52.037 -0.930 0.000 0.631 103 A CB -0.660 17.336 19.000 -1.675 0.000 0.814 103 A HN 0.620 nan 8.150 nan 0.000 0.446 104 A N -1.887 120.733 122.820 -0.333 0.000 2.235 104 A HA 0.396 4.692 4.320 -0.040 0.000 0.208 104 A C 1.835 179.393 177.584 -0.044 0.000 1.172 104 A CA 1.216 53.171 52.037 -0.136 0.000 0.786 104 A CB -1.029 17.917 19.000 -0.091 0.000 0.804 104 A HN 1.907 nan 8.150 nan 0.000 0.479 105 G N -2.017 106.751 108.800 -0.053 0.000 2.179 105 G HA2 -0.301 3.635 3.960 -0.040 0.000 0.260 105 G HA3 -0.301 3.635 3.960 -0.040 0.000 0.260 105 G C 0.968 175.880 174.900 0.020 0.000 0.977 105 G CA 0.570 45.660 45.100 -0.017 0.000 0.641 105 G HN 0.634 nan 8.290 nan 0.000 0.533 106 V N -0.064 119.855 119.914 0.008 0.000 2.358 106 V HA 0.218 4.314 4.120 -0.040 0.000 0.246 106 V C 1.580 177.655 176.094 -0.031 0.000 1.047 106 V CA 1.864 64.197 62.300 0.055 0.000 1.035 106 V CB -0.165 31.695 31.823 0.061 0.000 0.658 106 V HN 0.408 nan 8.190 nan 0.000 0.452 107 L N 0.092 121.229 121.223 -0.143 0.000 2.362 107 L HA 0.451 4.767 4.340 -0.040 0.000 0.271 107 L C 0.304 177.123 176.870 -0.084 0.000 1.002 107 L CA -0.446 54.255 54.840 -0.233 0.000 0.818 107 L CB 2.240 44.072 42.059 -0.378 0.000 1.298 107 L HN 0.268 nan 8.230 nan 0.000 0.420 108 S N 1.326 117.006 115.700 -0.035 0.000 2.589 108 S HA 0.060 4.505 4.470 -0.040 0.000 0.265 108 S C 0.776 175.372 174.600 -0.006 0.000 1.342 108 S CA -0.472 57.727 58.200 -0.002 0.000 1.005 108 S CB 0.964 64.183 63.200 0.033 0.000 0.909 108 S HN 0.594 nan 8.310 nan 0.000 0.555 109 L N 1.094 122.327 121.223 0.016 0.000 2.093 109 L HA -0.048 4.268 4.340 -0.040 0.000 0.208 109 L C 2.412 179.293 176.870 0.018 0.000 1.085 109 L CA 2.085 56.925 54.840 -0.000 0.000 0.755 109 L CB -1.297 40.767 42.059 0.008 0.000 0.904 109 L HN 1.024 nan 8.230 nan 0.000 0.435 110 H N -0.063 118.990 119.070 -0.028 0.000 2.256 110 H HA -0.172 4.360 4.556 -0.040 0.000 0.299 110 H C 1.638 176.965 175.328 -0.003 0.000 1.071 110 H CA 2.209 58.248 56.048 -0.015 0.000 1.280 110 H CB -0.112 29.638 29.762 -0.021 0.000 1.370 110 H HN 0.358 nan 8.280 nan 0.000 0.490 111 D N -0.069 120.422 120.400 0.152 0.000 2.133 111 D HA -0.140 4.476 4.640 -0.040 0.000 0.192 111 D C 2.315 178.633 176.300 0.031 0.000 1.001 111 D CA 1.388 55.434 54.000 0.077 0.000 0.844 111 D CB -1.015 39.780 40.800 -0.009 0.000 0.944 111 D HN 0.600 nan 8.370 nan 0.000 0.447 112 G N 0.725 109.505 108.800 -0.032 0.000 2.491 112 G HA2 -0.243 3.693 3.960 -0.040 0.000 0.218 112 G HA3 -0.243 3.693 3.960 -0.040 0.000 0.218 112 G C 1.727 176.593 174.900 -0.057 0.000 1.180 112 G CA 1.707 46.785 45.100 -0.036 0.000 0.774 112 G HN 0.441 nan 8.290 nan 0.000 0.562 113 A N 0.417 123.191 122.820 -0.075 0.000 1.930 113 A HA -0.049 4.247 4.320 -0.040 0.000 0.217 113 A C 2.073 179.587 177.584 -0.117 0.000 1.175 113 A CA 2.052 54.025 52.037 -0.106 0.000 0.627 113 A CB -0.774 18.158 19.000 -0.113 0.000 0.815 113 A HN 0.658 nan 8.150 nan 0.000 0.443 114 H N -0.688 118.264 119.070 -0.196 0.000 2.321 114 H HA -0.108 4.424 4.556 -0.041 0.000 0.300 114 H C 1.781 177.018 175.328 -0.151 0.000 1.087 114 H CA 1.844 57.785 56.048 -0.177 0.000 1.319 114 H CB -0.361 29.302 29.762 -0.165 0.000 1.379 114 H HN 0.260 nan 8.280 nan 0.000 0.501 115 L N 0.971 122.052 121.223 -0.235 0.000 1.989 115 L HA -0.147 4.169 4.340 -0.040 0.000 0.211 115 L C 2.672 179.338 176.870 -0.341 0.000 1.071 115 L CA 2.021 56.716 54.840 -0.242 0.000 0.749 115 L CB -0.956 41.106 42.059 0.005 0.000 0.890 115 L HN 0.520 nan 8.230 nan 0.000 0.431 116 V N -2.793 116.919 119.914 -0.336 0.000 2.591 116 V HA -0.109 3.986 4.120 -0.040 0.000 0.249 116 V C 2.644 178.525 176.094 -0.355 0.000 1.053 116 V CA 1.383 63.435 62.300 -0.414 0.000 1.068 116 V CB -0.986 30.601 31.823 -0.393 0.000 0.689 116 V HN 0.481 nan 8.190 nan 0.000 0.462 117 R N 0.868 121.178 120.500 -0.317 0.000 2.112 117 R HA -0.130 4.185 4.340 -0.040 0.000 0.242 117 R C 2.179 178.205 176.300 -0.456 0.000 1.137 117 R CA 2.481 58.378 56.100 -0.338 0.000 0.944 117 R CB -0.869 29.271 30.300 -0.267 0.000 0.857 117 R HN 0.576 nan 8.270 nan 0.000 0.435 118 L N -0.015 120.871 121.223 -0.560 0.000 2.046 118 L HA -0.159 4.157 4.340 -0.040 0.000 0.208 118 L C 2.875 179.160 176.870 -0.975 0.000 1.077 118 L CA 1.794 56.119 54.840 -0.858 0.000 0.747 118 L CB -0.515 41.038 42.059 -0.844 0.000 0.896 118 L HN 0.329 nan 8.230 nan 0.000 0.432 119 R N 0.323 120.497 120.500 -0.543 0.000 2.083 119 R HA -0.159 4.157 4.340 -0.040 0.000 0.237 119 R C 2.276 178.419 176.300 -0.262 0.000 1.137 119 R CA 1.652 57.569 56.100 -0.304 0.000 0.951 119 R CB -0.632 29.478 30.300 -0.317 0.000 0.851 119 R HN 0.364 nan 8.270 nan 0.000 0.434 120 G N 0.524 109.143 108.800 -0.302 0.000 2.513 120 G HA2 -0.334 3.601 3.960 -0.040 0.000 0.219 120 G HA3 -0.334 3.601 3.960 -0.040 0.000 0.219 120 G C 1.301 176.056 174.900 -0.242 0.000 1.160 120 G CA 0.985 45.935 45.100 -0.250 0.000 0.767 120 G HN 0.463 nan 8.290 nan 0.000 0.571 121 Q N -0.715 118.880 119.800 -0.341 0.000 2.084 121 Q HA -0.060 4.255 4.340 -0.040 0.000 0.202 121 Q C 2.462 178.396 176.000 -0.109 0.000 0.978 121 Q CA 1.104 56.740 55.803 -0.279 0.000 0.844 121 Q CB -0.254 28.251 28.738 -0.389 0.000 0.898 121 Q HN 0.507 nan 8.270 nan 0.000 0.426 122 F N 0.511 120.401 119.950 -0.101 0.000 2.146 122 F HA -0.131 4.372 4.527 -0.040 0.000 0.298 122 F C 2.219 177.979 175.800 -0.068 0.000 1.096 122 F CA 0.970 58.926 58.000 -0.074 0.000 1.275 122 F CB -0.686 38.276 39.000 -0.064 0.000 1.008 122 F HN 0.059 nan 8.300 nan 0.000 0.480 123 M N -0.728 118.926 119.600 0.090 0.000 2.099 123 M HA -0.222 4.234 4.480 -0.040 0.000 0.262 123 M C 2.271 178.568 176.300 -0.004 0.000 1.067 123 M CA 1.642 56.953 55.300 0.018 0.000 1.124 123 M CB -0.639 31.940 32.600 -0.035 0.000 1.353 123 M HN 0.027 nan 8.290 nan 0.000 0.410 124 Q N 0.649 120.431 119.800 -0.029 0.000 2.096 124 Q HA -0.122 4.194 4.340 -0.040 0.000 0.204 124 Q C 1.954 177.949 176.000 -0.008 0.000 0.982 124 Q CA 2.328 58.112 55.803 -0.031 0.000 0.850 124 Q CB -0.300 28.401 28.738 -0.061 0.000 0.901 124 Q HN 0.519 nan 8.270 nan 0.000 0.422 125 A N -0.348 122.479 122.820 0.012 0.000 2.014 125 A HA 0.109 4.404 4.320 -0.040 0.000 0.218 125 A C 2.169 179.764 177.584 0.019 0.000 1.163 125 A CA 1.273 53.325 52.037 0.024 0.000 0.652 125 A CB -0.778 18.255 19.000 0.054 0.000 0.808 125 A HN 0.461 nan 8.150 nan 0.000 0.449 126 A N -0.835 121.998 122.820 0.021 0.000 2.067 126 A HA 0.418 4.714 4.320 -0.040 0.000 0.219 126 A C 1.239 178.823 177.584 0.000 0.000 1.158 126 A CA 1.408 53.449 52.037 0.007 0.000 0.661 126 A CB -0.396 18.609 19.000 0.009 0.000 0.801 126 A HN 1.325 nan 8.150 nan 0.000 0.452 127 A N 0.361 123.181 122.820 -0.001 0.000 2.745 127 A HA 0.597 4.893 4.320 -0.040 0.000 0.301 127 A C -2.677 174.905 177.584 -0.003 0.000 1.188 127 A CA -1.373 50.663 52.037 -0.003 0.000 0.746 127 A CB 0.656 19.654 19.000 -0.004 0.000 1.207 127 A HN 0.178 nan 8.150 nan 0.000 0.432 128 P HA 0.248 nan 4.420 nan 0.000 0.273 128 P C 0.527 177.826 177.300 -0.001 0.000 1.258 128 P CA 0.041 63.140 63.100 -0.001 0.000 0.802 128 P CB 0.507 32.206 31.700 -0.000 0.000 1.040 129 A N -0.355 122.464 122.820 -0.000 0.000 2.598 129 A HA 0.304 4.600 4.320 -0.040 0.000 0.239 129 A C 1.617 179.201 177.584 -0.000 0.000 1.032 129 A CA 0.866 52.903 52.037 0.000 0.000 0.760 129 A CB -1.752 17.248 19.000 0.001 0.000 0.946 129 A HN 0.918 nan 8.150 nan 0.000 0.512 130 G N 1.252 110.052 108.800 -0.000 0.000 2.205 130 G HA2 -0.305 3.631 3.960 -0.040 0.000 0.269 130 G HA3 -0.305 3.631 3.960 -0.040 0.000 0.269 130 G C 0.984 175.884 174.900 -0.000 0.000 0.977 130 G CA 0.903 46.002 45.100 -0.000 0.000 0.652 130 G HN 1.228 nan 8.290 nan 0.000 0.539 131 V N 0.464 120.378 119.914 -0.001 0.000 2.307 131 V HA 0.252 4.347 4.120 -0.040 0.000 0.245 131 V C 2.138 178.231 176.094 -0.000 0.000 1.045 131 V CA 2.315 64.614 62.300 -0.001 0.000 1.024 131 V CB -0.568 31.254 31.823 -0.002 0.000 0.651 131 V HN 0.843 nan 8.190 nan 0.000 0.449 132 G N -1.809 106.991 108.800 -0.000 0.000 2.471 132 G HA2 0.721 4.657 3.960 -0.040 0.000 0.332 132 G HA3 0.721 4.657 3.960 -0.040 0.000 0.332 132 G C -0.962 173.939 174.900 0.001 0.000 1.176 132 G CA 0.241 45.341 45.100 0.001 0.000 0.949 132 G HN 0.649 nan 8.290 nan 0.000 0.488 133 A N 0.225 123.046 122.820 0.002 0.000 2.602 133 A HA 0.861 5.156 4.320 -0.040 0.000 0.290 133 A C -0.927 176.659 177.584 0.004 0.000 1.114 133 A CA -0.666 51.372 52.037 0.002 0.000 0.683 133 A CB 1.816 20.817 19.000 0.002 0.000 1.281 133 A HN 0.619 nan 8.150 nan 0.000 0.416 134 M N -0.190 119.412 119.600 0.004 0.000 2.484 134 M HA 0.726 5.181 4.480 -0.040 0.000 0.289 134 M C -0.757 175.543 176.300 0.001 0.000 1.206 134 M CA -0.362 54.941 55.300 0.005 0.000 0.892 134 M CB 1.842 34.449 32.600 0.011 0.000 1.712 134 M HN 1.463 nan 8.290 nan 0.000 0.462 135 A N 1.462 124.280 122.820 -0.003 0.000 2.459 135 A HA 0.861 5.157 4.320 -0.040 0.000 0.296 135 A C -0.915 176.664 177.584 -0.008 0.000 1.039 135 A CA -0.615 51.419 52.037 -0.004 0.000 0.698 135 A CB 1.376 20.374 19.000 -0.003 0.000 1.261 135 A HN 0.953 nan 8.150 nan 0.000 0.405 136 A N 1.623 124.440 122.820 -0.006 0.000 2.362 136 A HA 0.604 4.900 4.320 -0.040 0.000 0.276 136 A C -0.303 177.281 177.584 -0.001 0.000 1.153 136 A CA -0.227 51.807 52.037 -0.005 0.000 0.813 136 A CB 0.173 19.170 19.000 -0.005 0.000 1.081 136 A HN 1.312 nan 8.150 nan 0.000 0.507 137 V N 4.629 124.543 119.914 0.000 0.000 2.357 137 V HA 0.338 4.434 4.120 -0.040 0.000 0.284 137 V C -0.784 175.320 176.094 0.016 0.000 1.018 137 V CA -0.591 61.713 62.300 0.007 0.000 0.841 137 V CB 1.116 32.942 31.823 0.006 0.000 0.991 137 V HN 0.680 nan 8.190 nan 0.000 0.437 138 L N 4.133 125.366 121.223 0.018 0.000 2.305 138 L HA 0.756 5.071 4.340 -0.040 0.000 0.284 138 L C 1.043 177.928 176.870 0.025 0.000 1.013 138 L CA 0.338 55.192 54.840 0.023 0.000 0.819 138 L CB 0.381 42.451 42.059 0.018 0.000 1.227 138 L HN 0.913 nan 8.230 nan 0.000 0.417 139 G N 2.166 110.984 108.800 0.031 0.000 2.175 139 G HA2 -0.133 3.802 3.960 -0.040 0.000 0.244 139 G HA3 -0.133 3.802 3.960 -0.040 0.000 0.244 139 G C 0.382 175.300 174.900 0.031 0.000 0.982 139 G CA 0.251 45.369 45.100 0.030 0.000 0.641 139 G HN 0.969 nan 8.290 nan 0.000 0.527 140 A N -0.557 122.284 122.820 0.036 0.000 2.247 140 A HA 0.846 5.142 4.320 -0.040 0.000 0.313 140 A C 0.239 177.852 177.584 0.047 0.000 1.109 140 A CA 0.340 52.399 52.037 0.037 0.000 0.890 140 A CB 0.889 19.910 19.000 0.035 0.000 1.239 140 A HN 0.612 nan 8.150 nan 0.000 0.506 141 E N -0.879 119.349 120.200 0.048 0.000 2.214 141 E HA 0.321 4.646 4.350 -0.040 0.000 0.274 141 E C -0.061 176.587 176.600 0.079 0.000 0.977 141 E CA -0.409 56.025 56.400 0.056 0.000 0.827 141 E CB 0.956 30.680 29.700 0.041 0.000 1.130 141 E HN 0.508 nan 8.360 nan 0.000 0.394 142 D N 2.777 123.239 120.400 0.104 0.000 2.191 142 D HA -0.262 4.354 4.640 -0.040 0.000 0.195 142 D C 1.287 177.663 176.300 0.127 0.000 1.003 142 D CA 2.013 56.109 54.000 0.161 0.000 0.867 142 D CB -0.087 40.794 40.800 0.135 0.000 0.926 142 D HN 0.514 nan 8.370 nan 0.000 0.450 143 A N 0.041 122.907 122.820 0.076 0.000 1.930 143 A HA -0.053 4.242 4.320 -0.040 0.000 0.215 143 A C 2.508 180.125 177.584 0.055 0.000 1.176 143 A CA 0.889 52.961 52.037 0.058 0.000 0.632 143 A CB -0.422 18.599 19.000 0.035 0.000 0.819 143 A HN 0.155 nan 8.150 nan 0.000 0.445 144 V N -0.253 119.691 119.914 0.050 0.000 2.379 144 V HA -0.179 3.917 4.120 -0.040 0.000 0.245 144 V C 2.564 178.685 176.094 0.045 0.000 1.044 144 V CA 1.810 64.135 62.300 0.041 0.000 1.036 144 V CB -0.622 31.222 31.823 0.035 0.000 0.664 144 V HN 0.358 nan 8.190 nan 0.000 0.453 145 V N -0.253 119.695 119.914 0.056 0.000 2.295 145 V HA -0.227 3.869 4.120 -0.040 0.000 0.246 145 V C 2.370 178.500 176.094 0.059 0.000 1.049 145 V CA 1.646 63.977 62.300 0.052 0.000 1.024 145 V CB -0.650 31.206 31.823 0.053 0.000 0.648 145 V HN 0.377 nan 8.190 nan 0.000 0.447 146 L N -0.062 121.214 121.223 0.088 0.000 2.046 146 L HA -0.130 4.186 4.340 -0.040 0.000 0.208 146 L C 2.463 179.370 176.870 0.062 0.000 1.077 146 L CA 1.878 56.775 54.840 0.093 0.000 0.747 146 L CB -1.005 41.133 42.059 0.131 0.000 0.896 146 L HN 0.386 nan 8.230 nan 0.000 0.432 147 E N -0.455 119.775 120.200 0.051 0.000 2.072 147 E HA -0.140 4.186 4.350 -0.040 0.000 0.191 147 E C 2.258 178.876 176.600 0.031 0.000 0.985 147 E CA 1.044 57.466 56.400 0.038 0.000 0.801 147 E CB -0.192 29.527 29.700 0.032 0.000 0.750 147 E HN 0.162 nan 8.360 nan 0.000 0.452 148 V N -0.052 119.880 119.914 0.031 0.000 2.392 148 V HA -0.368 3.728 4.120 -0.040 0.000 0.249 148 V C 2.465 178.572 176.094 0.023 0.000 1.059 148 V CA 1.829 64.144 62.300 0.024 0.000 1.051 148 V CB -0.519 31.317 31.823 0.022 0.000 0.658 148 V HN 0.508 nan 8.190 nan 0.000 0.455 149 C N -0.154 119.161 119.300 0.026 0.000 2.429 149 C HA -0.083 4.353 4.460 -0.040 0.000 0.277 149 C C 3.071 178.076 174.990 0.025 0.000 1.262 149 C CA 0.758 59.790 59.018 0.023 0.000 1.733 149 C CB -1.319 26.437 27.740 0.026 0.000 2.010 149 C HN 0.647 nan 8.230 nan 0.000 0.483 150 A N 0.324 123.161 122.820 0.029 0.000 1.902 150 A HA -0.223 4.073 4.320 -0.040 0.000 0.217 150 A C 2.013 179.609 177.584 0.021 0.000 1.181 150 A CA 1.777 53.830 52.037 0.027 0.000 0.623 150 A CB -0.585 18.432 19.000 0.029 0.000 0.818 150 A HN 0.717 nan 8.150 nan 0.000 0.443 151 E N -0.593 119.619 120.200 0.020 0.000 2.110 151 E HA -0.095 4.231 4.350 -0.040 0.000 0.193 151 E C 2.138 178.746 176.600 0.014 0.000 0.988 151 E CA 0.971 57.380 56.400 0.016 0.000 0.804 151 E CB -0.201 29.509 29.700 0.015 0.000 0.745 151 E HN 0.624 nan 8.360 nan 0.000 0.458 152 A N 0.837 123.665 122.820 0.014 0.000 2.123 152 A HA 0.185 4.481 4.320 -0.040 0.000 0.214 152 A C 2.207 179.798 177.584 0.011 0.000 1.152 152 A CA 0.923 52.967 52.037 0.012 0.000 0.728 152 A CB -0.173 18.834 19.000 0.011 0.000 0.814 152 A HN 0.262 nan 8.150 nan 0.000 0.464 153 A N -0.428 122.399 122.820 0.013 0.000 1.859 153 A HA 0.253 4.549 4.320 -0.040 0.000 0.217 153 A C 2.352 179.942 177.584 0.010 0.000 1.198 153 A CA 2.290 54.335 52.037 0.013 0.000 0.629 153 A CB -1.370 17.640 19.000 0.016 0.000 0.830 153 A HN 1.960 nan 8.150 nan 0.000 0.446 154 G N -1.965 106.840 108.800 0.009 0.000 2.565 154 G HA2 -0.327 3.609 3.960 -0.040 0.000 0.295 154 G HA3 -0.327 3.609 3.960 -0.040 0.000 0.295 154 G C 1.026 175.930 174.900 0.007 0.000 1.165 154 G CA 0.913 46.017 45.100 0.007 0.000 0.977 154 G HN 1.080 nan 8.290 nan 0.000 0.546 155 S N 1.604 117.306 115.700 0.005 0.000 2.556 155 S HA 0.290 4.736 4.470 -0.040 0.000 0.216 155 S C 0.959 175.561 174.600 0.003 0.000 0.970 155 S CA 1.005 59.207 58.200 0.003 0.000 0.912 155 S CB 0.215 63.416 63.200 0.001 0.000 0.790 155 S HN 0.581 nan 8.310 nan 0.000 0.504 156 Q N 0.127 119.930 119.800 0.005 0.000 2.576 156 Q HA 0.595 4.911 4.340 -0.040 0.000 0.249 156 Q C -0.980 175.026 176.000 0.009 0.000 1.041 156 Q CA -0.835 54.971 55.803 0.005 0.000 0.928 156 Q CB 1.321 30.061 28.738 0.005 0.000 1.302 156 Q HN 0.001 nan 8.270 nan 0.000 0.504 157 V N 1.164 121.084 119.914 0.010 0.000 2.417 157 V HA 0.534 4.629 4.120 -0.040 0.000 0.291 157 V C -1.034 175.070 176.094 0.016 0.000 1.024 157 V CA -0.511 61.798 62.300 0.015 0.000 0.861 157 V CB 1.601 33.434 31.823 0.016 0.000 0.985 157 V HN 0.451 nan 8.190 nan 0.000 0.436 158 V N 7.182 127.107 119.914 0.018 0.000 2.752 158 V HA 0.846 4.942 4.120 -0.040 0.000 0.302 158 V C -1.145 174.960 176.094 0.019 0.000 1.133 158 V CA -0.170 62.139 62.300 0.016 0.000 0.919 158 V CB 2.128 33.958 31.823 0.011 0.000 1.026 158 V HN 0.933 nan 8.190 nan 0.000 0.429 159 V N 4.095 124.018 119.914 0.015 0.000 3.178 159 V HA 0.800 4.896 4.120 -0.040 0.000 0.302 159 V C -2.908 173.172 176.094 -0.024 0.000 1.262 159 V CA -2.089 60.221 62.300 0.017 0.000 1.030 159 V CB 2.261 34.110 31.823 0.043 0.000 1.074 159 V HN 0.715 nan 8.190 nan 0.000 0.438 160 P HA 0.254 nan 4.420 nan 0.000 0.264 160 P C 0.146 177.315 177.300 -0.218 0.000 1.193 160 P CA 0.696 63.649 63.100 -0.244 0.000 0.763 160 P CB 1.606 33.075 31.700 -0.385 0.000 0.810 161 A N 3.637 126.326 122.820 -0.219 0.000 2.066 161 A HA 0.198 4.494 4.320 -0.040 0.000 0.198 161 A C 0.406 177.916 177.584 -0.124 0.000 1.405 161 A CA 0.357 52.352 52.037 -0.070 0.000 0.973 161 A CB 0.057 19.082 19.000 0.041 0.000 1.026 161 A HN 0.483 nan 8.150 nan 0.000 0.474 162 N N -0.517 118.059 118.700 -0.208 0.000 2.346 162 N HA 0.541 5.256 4.740 -0.040 0.000 0.289 162 N C -1.780 173.574 175.510 -0.260 0.000 1.027 162 N CA -0.292 52.678 53.050 -0.133 0.000 0.864 162 N CB 1.103 39.619 38.487 0.049 0.000 1.370 162 N HN 0.105 nan 8.380 nan 0.000 0.481 163 F N 1.738 121.729 119.950 0.069 0.000 2.377 163 F HA 0.382 4.884 4.527 -0.042 0.000 0.360 163 F C 1.475 177.376 175.800 0.168 0.000 1.147 163 F CA -0.556 57.497 58.000 0.089 0.000 1.170 163 F CB 0.478 39.509 39.000 0.051 0.000 1.339 163 F HN 0.345 nan 8.300 nan 0.000 0.552 164 N N 0.698 119.577 118.700 0.297 0.000 2.436 164 N HA 0.035 4.751 4.740 -0.040 0.000 0.178 164 N C 0.202 175.912 175.510 0.333 0.000 1.026 164 N CA 0.622 53.882 53.050 0.350 0.000 0.880 164 N CB 0.418 39.037 38.487 0.219 0.000 1.061 164 N HN 0.534 nan 8.380 nan 0.000 0.434 165 S N -0.987 114.846 115.700 0.222 0.000 2.587 165 S HA 0.486 4.932 4.470 -0.040 0.000 0.269 165 S C -3.197 171.480 174.600 0.129 0.000 1.154 165 S CA -1.196 57.101 58.200 0.162 0.000 0.824 165 S CB 1.797 65.081 63.200 0.139 0.000 1.118 165 S HN -0.248 nan 8.310 nan 0.000 0.462 166 P HA 0.306 nan 4.420 nan 0.000 0.261 166 P C 1.008 178.352 177.300 0.072 0.000 1.183 166 P CA 1.936 65.081 63.100 0.075 0.000 0.761 166 P CB -0.032 31.696 31.700 0.047 0.000 0.785 167 G N 2.441 111.286 108.800 0.075 0.000 2.143 167 G HA2 -0.269 3.667 3.960 -0.040 0.000 0.248 167 G HA3 -0.269 3.667 3.960 -0.040 0.000 0.248 167 G C -0.133 174.805 174.900 0.063 0.000 0.991 167 G CA -0.241 44.897 45.100 0.063 0.000 0.689 167 G HN 0.604 nan 8.290 nan 0.000 0.522 168 Q N -0.549 119.301 119.800 0.082 0.000 2.444 168 Q HA 0.642 4.957 4.340 -0.040 0.000 0.251 168 Q C -0.690 175.358 176.000 0.079 0.000 0.939 168 Q CA -0.489 55.357 55.803 0.072 0.000 0.740 168 Q CB 2.209 30.993 28.738 0.077 0.000 1.308 168 Q HN 0.527 nan 8.270 nan 0.000 0.461 169 I N 1.246 121.837 120.570 0.035 0.000 2.608 169 I HA 0.569 4.715 4.170 -0.040 0.000 0.295 169 I C -1.217 174.867 176.117 -0.055 0.000 1.049 169 I CA -1.140 60.137 61.300 -0.038 0.000 1.063 169 I CB 1.643 39.602 38.000 -0.069 0.000 1.248 169 I HN 0.266 nan 8.210 nan 0.000 0.424 170 V N 7.656 127.517 119.914 -0.089 0.000 2.439 170 V HA 0.401 4.496 4.120 -0.040 0.000 0.282 170 V C 0.217 176.253 176.094 -0.097 0.000 1.039 170 V CA -0.496 61.768 62.300 -0.061 0.000 0.913 170 V CB 1.258 33.071 31.823 -0.017 0.000 0.983 170 V HN 0.610 nan 8.190 nan 0.000 0.460 171 I N 1.976 122.511 120.570 -0.059 0.000 2.707 171 I HA 1.074 5.219 4.170 -0.040 0.000 0.309 171 I C 0.275 176.381 176.117 -0.018 0.000 1.001 171 I CA -0.304 60.966 61.300 -0.050 0.000 1.129 171 I CB 2.133 40.112 38.000 -0.035 0.000 1.308 171 I HN 0.682 nan 8.210 nan 0.000 0.466 172 G N 1.377 110.173 108.800 -0.007 0.000 2.608 172 G HA2 0.752 4.688 3.960 -0.040 0.000 0.291 172 G HA3 0.752 4.688 3.960 -0.040 0.000 0.291 172 G C -0.811 174.096 174.900 0.012 0.000 1.425 172 G CA -0.350 44.754 45.100 0.007 0.000 0.787 172 G HN 1.352 nan 8.290 nan 0.000 0.484 173 G N -1.053 107.755 108.800 0.012 0.000 2.334 173 G HA2 0.283 4.219 3.960 -0.040 0.000 0.249 173 G HA3 0.283 4.219 3.960 -0.040 0.000 0.249 173 G C -1.543 173.361 174.900 0.008 0.000 1.327 173 G CA -0.449 44.658 45.100 0.013 0.000 0.979 173 G HN 0.701 nan 8.290 nan 0.000 0.471 174 D N 1.382 121.786 120.400 0.007 0.000 2.493 174 D HA 0.355 4.971 4.640 -0.040 0.000 0.240 174 D C 1.667 177.969 176.300 0.004 0.000 1.142 174 D CA 0.740 54.743 54.000 0.005 0.000 0.872 174 D CB 1.518 42.321 40.800 0.004 0.000 1.173 174 D HN 0.749 nan 8.370 nan 0.000 0.467 175 A N 3.525 126.347 122.820 0.003 0.000 1.903 175 A HA -0.239 4.057 4.320 -0.040 0.000 0.219 175 A C 2.131 179.717 177.584 0.003 0.000 1.191 175 A CA 2.380 54.418 52.037 0.002 0.000 0.638 175 A CB -0.498 18.503 19.000 0.001 0.000 0.823 175 A HN 0.668 nan 8.150 nan 0.000 0.451 176 A N -0.498 122.324 122.820 0.003 0.000 1.898 176 A HA 0.209 4.505 4.320 -0.040 0.000 0.216 176 A C 2.534 180.121 177.584 0.004 0.000 1.181 176 A CA 2.069 54.108 52.037 0.003 0.000 0.620 176 A CB -1.061 17.940 19.000 0.003 0.000 0.819 176 A HN 1.138 nan 8.150 nan 0.000 0.442 177 A N -0.448 122.375 122.820 0.005 0.000 1.908 177 A HA -0.034 4.262 4.320 -0.040 0.000 0.218 177 A C 2.237 179.824 177.584 0.006 0.000 1.181 177 A CA 1.867 53.908 52.037 0.006 0.000 0.627 177 A CB -1.026 17.978 19.000 0.007 0.000 0.818 177 A HN 0.393 nan 8.150 nan 0.000 0.445 178 V N 0.628 120.545 119.914 0.005 0.000 2.287 178 V HA -0.285 3.811 4.120 -0.040 0.000 0.248 178 V C 2.271 178.367 176.094 0.003 0.000 1.053 178 V CA 2.420 64.722 62.300 0.004 0.000 1.027 178 V CB -0.878 30.947 31.823 0.003 0.000 0.646 178 V HN 0.505 nan 8.190 nan 0.000 0.447 179 D N -0.213 120.189 120.400 0.003 0.000 2.104 179 D HA -0.164 4.451 4.640 -0.040 0.000 0.194 179 D C 2.420 178.722 176.300 0.004 0.000 0.994 179 D CA 1.357 55.359 54.000 0.003 0.000 0.830 179 D CB -0.302 40.499 40.800 0.003 0.000 0.959 179 D HN 0.379 nan 8.370 nan 0.000 0.452 180 R N 0.544 121.046 120.500 0.005 0.000 2.091 180 R HA -0.099 4.217 4.340 -0.040 0.000 0.238 180 R C 2.318 178.622 176.300 0.007 0.000 1.136 180 R CA 1.305 57.409 56.100 0.006 0.000 0.959 180 R CB -0.362 29.942 30.300 0.006 0.000 0.856 180 R HN 0.119 nan 8.270 nan 0.000 0.437 181 A N 1.289 124.113 122.820 0.007 0.000 1.908 181 A HA -0.157 4.139 4.320 -0.040 0.000 0.218 181 A C 2.188 179.777 177.584 0.008 0.000 1.181 181 A CA 1.326 53.368 52.037 0.008 0.000 0.627 181 A CB -0.554 18.450 19.000 0.007 0.000 0.818 181 A HN 0.199 nan 8.150 nan 0.000 0.445 182 L N -1.097 120.130 121.223 0.006 0.000 2.156 182 L HA -0.121 4.195 4.340 -0.040 0.000 0.208 182 L C 3.035 179.909 176.870 0.006 0.000 1.095 182 L CA 0.833 55.676 54.840 0.006 0.000 0.770 182 L CB -0.517 41.545 42.059 0.004 0.000 0.914 182 L HN 0.436 nan 8.230 nan 0.000 0.439 183 A N 0.221 123.044 122.820 0.006 0.000 1.930 183 A HA -0.122 4.173 4.320 -0.040 0.000 0.217 183 A C 2.251 179.840 177.584 0.007 0.000 1.175 183 A CA 1.210 53.251 52.037 0.006 0.000 0.627 183 A CB -0.560 18.443 19.000 0.005 0.000 0.815 183 A HN 0.339 nan 8.150 nan 0.000 0.443 184 L N -0.812 120.416 121.223 0.008 0.000 2.093 184 L HA -0.154 4.162 4.340 -0.040 0.000 0.208 184 L C 2.488 179.365 176.870 0.011 0.000 1.085 184 L CA 0.930 55.776 54.840 0.010 0.000 0.755 184 L CB -0.452 41.614 42.059 0.011 0.000 0.904 184 L HN 0.371 nan 8.230 nan 0.000 0.435 185 L N -0.707 120.523 121.223 0.011 0.000 2.072 185 L HA -0.103 4.213 4.340 -0.040 0.000 0.205 185 L C 2.884 179.761 176.870 0.011 0.000 1.079 185 L CA 1.002 55.849 54.840 0.012 0.000 0.752 185 L CB -0.748 41.319 42.059 0.013 0.000 0.906 185 L HN 0.175 nan 8.230 nan 0.000 0.436 186 A N 0.873 123.699 122.820 0.009 0.000 1.917 186 A HA -0.279 4.017 4.320 -0.040 0.000 0.219 186 A C 2.205 179.794 177.584 0.008 0.000 1.182 186 A CA 2.133 54.175 52.037 0.008 0.000 0.633 186 A CB -0.657 18.347 19.000 0.007 0.000 0.819 186 A HN 0.624 nan 8.150 nan 0.000 0.448 187 E N -0.687 119.518 120.200 0.008 0.000 2.482 187 E HA -0.063 4.263 4.350 -0.040 0.000 0.196 187 E C 1.657 178.262 176.600 0.009 0.000 1.047 187 E CA 0.463 56.868 56.400 0.008 0.000 0.869 187 E CB -0.134 29.570 29.700 0.007 0.000 0.836 187 E HN 0.589 nan 8.360 nan 0.000 0.520 188 R N -0.527 119.979 120.500 0.010 0.000 2.317 188 R HA 0.172 4.488 4.340 -0.040 0.000 0.208 188 R C 1.093 177.400 176.300 0.011 0.000 0.914 188 R CA 0.559 56.666 56.100 0.011 0.000 1.060 188 R CB 0.672 30.980 30.300 0.013 0.000 1.015 188 R HN 0.398 nan 8.270 nan 0.000 0.498 189 G N -0.254 108.553 108.800 0.010 0.000 2.254 189 G HA2 -0.312 3.623 3.960 -0.040 0.000 0.225 189 G HA3 -0.312 3.623 3.960 -0.040 0.000 0.225 189 G C 0.906 175.813 174.900 0.011 0.000 1.003 189 G CA 0.182 45.288 45.100 0.010 0.000 0.622 189 G HN 0.088 nan 8.290 nan 0.000 0.507 190 V N 1.632 121.553 119.914 0.013 0.000 2.214 190 V HA -0.211 3.885 4.120 -0.040 0.000 0.247 190 V C 2.244 178.345 176.094 0.012 0.000 1.051 190 V CA 3.208 65.516 62.300 0.014 0.000 1.003 190 V CB -0.829 31.003 31.823 0.015 0.000 0.635 190 V HN 0.867 nan 8.190 nan 0.000 0.447 191 R N -0.485 120.021 120.500 0.010 0.000 3.952 191 R HA -0.255 4.061 4.340 -0.040 0.000 0.310 191 R C 0.138 176.442 176.300 0.008 0.000 1.248 191 R CA 1.377 57.482 56.100 0.008 0.000 0.912 191 R CB -2.088 28.217 30.300 0.007 0.000 1.290 191 R HN 0.538 nan 8.270 nan 0.000 0.549 192 K N 0.826 121.232 120.400 0.010 0.000 2.385 192 K HA 0.628 4.924 4.320 -0.040 0.000 0.229 192 K C -0.682 175.923 176.600 0.009 0.000 1.089 192 K CA 0.412 56.705 56.287 0.009 0.000 1.060 192 K CB 1.561 34.067 32.500 0.011 0.000 1.698 192 K HN 0.328 nan 8.250 nan 0.000 0.469 193 A N 1.242 124.066 122.820 0.006 0.000 2.497 193 A HA 0.457 4.753 4.320 -0.040 0.000 0.280 193 A C -1.536 176.049 177.584 0.003 0.000 1.065 193 A CA -0.676 51.364 52.037 0.005 0.000 0.781 193 A CB 1.205 20.209 19.000 0.005 0.000 1.289 193 A HN 0.321 nan 8.150 nan 0.000 0.415 194 V N 3.021 122.936 119.914 0.001 0.000 2.555 194 V HA 0.468 4.564 4.120 -0.040 0.000 0.302 194 V C -0.056 176.036 176.094 -0.002 0.000 1.038 194 V CA -0.807 61.492 62.300 -0.000 0.000 0.887 194 V CB 1.765 33.587 31.823 -0.001 0.000 0.991 194 V HN 0.844 nan 8.190 nan 0.000 0.434 195 K N 5.656 126.055 120.400 -0.002 0.000 2.412 195 K HA 0.349 4.645 4.320 -0.040 0.000 0.281 195 K C -0.496 176.102 176.600 -0.003 0.000 1.027 195 K CA -0.071 56.215 56.287 -0.002 0.000 0.989 195 K CB 0.534 33.033 32.500 -0.001 0.000 0.935 195 K HN 0.561 nan 8.250 nan 0.000 0.475 196 L N 2.071 123.292 121.223 -0.003 0.000 2.439 196 L HA 0.117 4.432 4.340 -0.040 0.000 0.261 196 L C 1.578 178.446 176.870 -0.004 0.000 1.153 196 L CA -0.276 54.561 54.840 -0.005 0.000 0.808 196 L CB 0.867 42.923 42.059 -0.005 0.000 1.126 196 L HN 0.766 nan 8.230 nan 0.000 0.460 197 A N 1.680 124.497 122.820 -0.005 0.000 1.969 197 A HA -0.041 4.255 4.320 -0.040 0.000 0.218 197 A C 1.060 178.642 177.584 -0.002 0.000 1.169 197 A CA 0.708 52.742 52.037 -0.004 0.000 0.635 197 A CB -0.835 18.162 19.000 -0.005 0.000 0.810 197 A HN 0.699 nan 8.150 nan 0.000 0.445 198 V N 0.313 120.226 119.914 -0.002 0.000 3.145 198 V HA -0.197 3.898 4.120 -0.040 0.000 0.276 198 V C 1.079 177.172 176.094 -0.001 0.000 1.055 198 V CA 0.564 62.864 62.300 -0.001 0.000 1.199 198 V CB -2.472 29.352 31.823 0.003 0.000 0.758 198 V HN 0.472 nan 8.190 nan 0.000 0.418 199 S N 3.466 119.164 115.700 -0.003 0.000 2.414 199 S HA -0.119 4.327 4.470 -0.040 0.000 0.225 199 S C 0.973 175.570 174.600 -0.005 0.000 1.041 199 S CA 1.301 59.499 58.200 -0.004 0.000 1.114 199 S CB -0.611 62.586 63.200 -0.005 0.000 1.064 199 S HN 0.937 nan 8.310 nan 0.000 0.420 200 V N 4.934 124.842 119.914 -0.010 0.000 2.540 200 V HA 0.132 4.228 4.120 -0.040 0.000 0.297 200 V C -2.040 174.047 176.094 -0.012 0.000 1.024 200 V CA -1.071 61.220 62.300 -0.015 0.000 1.105 200 V CB -0.168 31.638 31.823 -0.028 0.000 0.938 200 V HN 0.349 nan 8.190 nan 0.000 0.482 201 P HA 0.190 nan 4.420 nan 0.000 0.225 201 P C 0.021 177.309 177.300 -0.020 0.000 1.813 201 P CA -0.234 62.864 63.100 -0.002 0.000 1.013 201 P CB 0.017 31.719 31.700 0.004 0.000 1.961 202 S N 2.029 117.698 115.700 -0.053 0.000 2.566 202 S HA -0.027 4.419 4.470 -0.040 0.000 0.280 202 S C 0.794 175.310 174.600 -0.140 0.000 1.343 202 S CA 0.122 58.199 58.200 -0.205 0.000 1.036 202 S CB -0.539 62.500 63.200 -0.270 0.000 0.866 202 S HN 0.522 nan 8.310 nan 0.000 0.526 203 H N -1.530 117.571 119.070 0.051 0.000 2.861 203 H HA -0.150 4.381 4.556 -0.040 0.000 0.289 203 H C 0.611 175.966 175.328 0.045 0.000 1.176 203 H CA 1.181 57.250 56.048 0.036 0.000 1.146 203 H CB -2.701 27.068 29.762 0.011 0.000 1.330 203 H HN 0.841 nan 8.280 nan 0.000 0.379 204 T N -4.082 110.540 114.554 0.112 0.000 2.927 204 T HA 0.463 4.789 4.350 -0.040 0.000 0.286 204 T C -1.943 172.837 174.700 0.133 0.000 1.040 204 T CA -1.876 60.287 62.100 0.104 0.000 1.010 204 T CB 3.152 72.055 68.868 0.059 0.000 1.177 204 T HN -0.293 nan 8.240 nan 0.000 0.546 205 P HA 0.050 nan 4.420 nan 0.000 0.223 205 P C 1.359 178.674 177.300 0.025 0.000 1.144 205 P CA 0.762 63.908 63.100 0.077 0.000 0.783 205 P CB -0.233 31.494 31.700 0.046 0.000 0.771 206 L N -2.260 118.980 121.223 0.028 0.000 2.456 206 L HA -0.020 4.296 4.340 -0.040 0.000 0.224 206 L C 1.783 178.657 176.870 0.006 0.000 1.148 206 L CA 0.751 55.595 54.840 0.006 0.000 0.825 206 L CB -0.737 41.325 42.059 0.006 0.000 0.937 206 L HN 0.032 nan 8.230 nan 0.000 0.450 207 M N -0.798 118.824 119.600 0.036 0.000 2.431 207 M HA 0.051 4.507 4.480 -0.040 0.000 0.237 207 M C 1.803 178.127 176.300 0.040 0.000 1.130 207 M CA 0.324 55.652 55.300 0.046 0.000 1.002 207 M CB -0.228 32.408 32.600 0.060 0.000 1.524 207 M HN 0.104 nan 8.290 nan 0.000 0.482 208 R N 1.816 122.283 120.500 -0.055 0.000 2.070 208 R HA -0.126 4.190 4.340 -0.040 0.000 0.233 208 R C 1.344 177.527 176.300 -0.195 0.000 1.137 208 R CA 2.018 57.958 56.100 -0.266 0.000 0.945 208 R CB -0.403 29.682 30.300 -0.358 0.000 0.845 208 R HN 0.186 nan 8.270 nan 0.000 0.430 209 D N -0.088 120.232 120.400 -0.133 0.000 2.144 209 D HA -0.065 4.551 4.640 -0.040 0.000 0.200 209 D C 1.646 177.873 176.300 -0.121 0.000 0.978 209 D CA 1.603 55.530 54.000 -0.122 0.000 0.833 209 D CB -0.363 40.376 40.800 -0.102 0.000 0.961 209 D HN 0.386 nan 8.370 nan 0.000 0.470 210 A N 0.838 123.611 122.820 -0.078 0.000 2.024 210 A HA -0.059 4.237 4.320 -0.040 0.000 0.220 210 A C 2.255 179.811 177.584 -0.047 0.000 1.164 210 A CA 1.970 53.968 52.037 -0.064 0.000 0.643 210 A CB -0.455 18.567 19.000 0.036 0.000 0.806 210 A HN 0.238 nan 8.150 nan 0.000 0.451 211 A N 0.112 122.941 122.820 0.014 0.000 1.929 211 A HA -0.116 4.179 4.320 -0.040 0.000 0.216 211 A C 1.892 179.487 177.584 0.020 0.000 1.176 211 A CA 1.528 53.622 52.037 0.095 0.000 0.628 211 A CB -0.481 18.678 19.000 0.264 0.000 0.816 211 A HN 0.511 nan 8.150 nan 0.000 0.444 212 N N 0.142 118.806 118.700 -0.060 0.000 2.166 212 N HA -0.149 4.567 4.740 -0.040 0.000 0.186 212 N C 1.878 177.293 175.510 -0.158 0.000 1.019 212 N CA 1.509 54.503 53.050 -0.093 0.000 0.856 212 N CB -0.467 37.955 38.487 -0.109 0.000 0.993 212 N HN 0.647 nan 8.380 nan 0.000 0.426 213 Q N 0.076 119.695 119.800 -0.301 0.000 2.061 213 Q HA -0.127 4.189 4.340 -0.040 0.000 0.204 213 Q C 1.975 177.706 176.000 -0.448 0.000 0.984 213 Q CA 0.923 56.358 55.803 -0.614 0.000 0.846 213 Q CB -0.255 27.742 28.738 -1.235 0.000 0.902 213 Q HN 0.210 nan 8.270 nan 0.000 0.421 214 L N 0.663 121.788 121.223 -0.163 0.000 2.013 214 L HA -0.129 4.187 4.340 -0.040 0.000 0.212 214 L C 2.146 179.105 176.870 0.148 0.000 1.073 214 L CA 2.410 57.368 54.840 0.197 0.000 0.753 214 L CB -1.153 41.045 42.059 0.232 0.000 0.890 214 L HN 0.220 nan 8.230 nan 0.000 0.432 215 G N -1.256 107.582 108.800 0.063 0.000 2.440 215 G HA2 -0.274 3.662 3.960 -0.040 0.000 0.218 215 G HA3 -0.274 3.662 3.960 -0.040 0.000 0.218 215 G C 1.422 176.347 174.900 0.041 0.000 1.154 215 G CA 0.925 46.048 45.100 0.038 0.000 0.767 215 G HN 0.578 nan 8.290 nan 0.000 0.552 216 E N 0.619 120.831 120.200 0.020 0.000 2.072 216 E HA 0.007 4.333 4.350 -0.040 0.000 0.191 216 E C 2.956 179.619 176.600 0.106 0.000 0.985 216 E CA 0.635 57.054 56.400 0.033 0.000 0.801 216 E CB -0.220 29.471 29.700 -0.014 0.000 0.750 216 E HN 0.404 nan 8.360 nan 0.000 0.452 217 A N 1.229 124.146 122.820 0.162 0.000 1.940 217 A HA -0.206 4.090 4.320 -0.040 0.000 0.219 217 A C 2.151 179.904 177.584 0.282 0.000 1.176 217 A CA 1.476 53.664 52.037 0.253 0.000 0.631 217 A CB -0.440 18.771 19.000 0.352 0.000 0.814 217 A HN 0.151 nan 8.150 nan 0.000 0.446 218 M N -0.973 118.797 119.600 0.283 0.000 2.156 218 M HA -0.049 4.407 4.480 -0.040 0.000 0.264 218 M C 2.387 178.923 176.300 0.395 0.000 1.067 218 M CA 1.199 56.751 55.300 0.421 0.000 1.131 218 M CB -0.218 32.578 32.600 0.327 0.000 1.368 218 M HN 0.446 nan 8.290 nan 0.000 0.416 219 A N 0.029 122.959 122.820 0.184 0.000 2.172 219 A HA 0.014 4.310 4.320 -0.040 0.000 0.216 219 A C 2.072 179.745 177.584 0.149 0.000 1.154 219 A CA 1.506 53.609 52.037 0.110 0.000 0.701 219 A CB -1.114 17.905 19.000 0.032 0.000 0.789 219 A HN 0.574 nan 8.150 nan 0.000 0.465 220 G N -0.959 107.950 108.800 0.182 0.000 2.985 220 G HA2 0.371 4.306 3.960 -0.040 0.000 0.209 220 G HA3 0.371 4.306 3.960 -0.040 0.000 0.209 220 G C 0.453 175.448 174.900 0.158 0.000 1.165 220 G CA -0.079 45.112 45.100 0.151 0.000 0.776 220 G HN 0.395 nan 8.290 nan 0.000 0.541 221 L N 0.298 121.667 121.223 0.244 0.000 2.332 221 L HA 0.466 4.782 4.340 -0.040 0.000 0.269 221 L C -0.036 176.924 176.870 0.150 0.000 1.016 221 L CA -0.876 54.055 54.840 0.151 0.000 0.809 221 L CB 1.918 44.037 42.059 0.099 0.000 1.280 221 L HN -0.173 nan 8.230 nan 0.000 0.447 222 S N -0.183 115.484 115.700 -0.055 0.000 2.523 222 S HA 0.377 4.822 4.470 -0.040 0.000 0.275 222 S C -1.271 173.052 174.600 -0.462 0.000 1.281 222 S CA -0.471 57.630 58.200 -0.165 0.000 1.050 222 S CB 0.327 63.387 63.200 -0.234 0.000 0.937 222 S HN 0.284 nan 8.310 nan 0.000 0.492 223 W N 2.272 123.359 121.300 -0.355 0.000 2.656 223 W HA 0.477 5.112 4.660 -0.041 0.000 0.327 223 W C 0.386 176.690 176.519 -0.359 0.000 1.041 223 W CA -0.537 56.654 57.345 -0.258 0.000 1.229 223 W CB 0.867 30.264 29.460 -0.106 0.000 1.397 223 W HN 0.616 nan 8.180 nan 0.000 0.479 224 H N 1.019 120.174 119.070 0.142 0.000 2.737 224 H HA 0.688 5.220 4.556 -0.041 0.000 0.358 224 H C -0.365 175.025 175.328 0.103 0.000 1.187 224 H CA -1.092 55.011 56.048 0.092 0.000 1.221 224 H CB 1.453 31.232 29.762 0.028 0.000 1.799 224 H HN 0.476 nan 8.280 nan 0.000 0.568 225 A N 2.688 125.631 122.820 0.205 0.000 2.450 225 A HA 0.252 4.548 4.320 -0.040 0.000 0.255 225 A C -2.081 175.571 177.584 0.113 0.000 1.096 225 A CA -1.114 51.002 52.037 0.132 0.000 0.778 225 A CB -0.496 18.562 19.000 0.097 0.000 1.031 225 A HN 0.355 nan 8.150 nan 0.000 0.494 226 P HA 0.086 nan 4.420 nan 0.000 0.271 226 P C -0.032 177.298 177.300 0.050 0.000 1.216 226 P CA -0.038 63.100 63.100 0.063 0.000 0.771 226 P CB 0.825 32.557 31.700 0.053 0.000 0.864 227 Q N 1.315 121.141 119.800 0.043 0.000 2.398 227 Q HA 0.207 4.523 4.340 -0.040 0.000 0.204 227 Q C 0.616 176.650 176.000 0.056 0.000 0.932 227 Q CA 0.781 56.616 55.803 0.053 0.000 0.916 227 Q CB 0.258 29.037 28.738 0.068 0.000 1.024 227 Q HN 0.564 nan 8.270 nan 0.000 0.504 228 I N 1.177 121.773 120.570 0.043 0.000 2.569 228 I HA 0.286 4.431 4.170 -0.040 0.000 0.290 228 I C -2.534 173.599 176.117 0.026 0.000 1.088 228 I CA -2.393 58.933 61.300 0.043 0.000 1.047 228 I CB 2.444 40.478 38.000 0.058 0.000 1.237 228 I HN -0.227 nan 8.210 nan 0.000 0.421 229 P HA 0.170 nan 4.420 nan 0.000 0.272 229 P C -0.888 176.428 177.300 0.026 0.000 1.223 229 P CA -0.270 62.843 63.100 0.022 0.000 0.784 229 P CB 0.796 32.502 31.700 0.010 0.000 0.923 230 V N 3.276 123.207 119.914 0.030 0.000 2.378 230 V HA 0.145 4.241 4.120 -0.040 0.000 0.288 230 V C 0.056 176.180 176.094 0.049 0.000 1.016 230 V CA -0.764 61.562 62.300 0.043 0.000 0.840 230 V CB 1.832 33.671 31.823 0.026 0.000 0.994 230 V HN 0.230 nan 8.190 nan 0.000 0.431 231 V N 6.130 126.073 119.914 0.048 0.000 2.415 231 V HA 0.168 4.264 4.120 -0.040 0.000 0.267 231 V C 0.472 176.607 176.094 0.068 0.000 1.042 231 V CA -0.085 62.234 62.300 0.032 0.000 1.000 231 V CB 0.499 32.315 31.823 -0.012 0.000 1.015 231 V HN 0.878 nan 8.190 nan 0.000 0.478 232 Q N 3.310 123.165 119.800 0.091 0.000 2.230 232 Q HA 0.295 4.611 4.340 -0.040 0.000 0.248 232 Q C 0.743 176.788 176.000 0.074 0.000 0.915 232 Q CA -0.385 55.473 55.803 0.092 0.000 0.900 232 Q CB 1.316 30.119 28.738 0.108 0.000 1.229 232 Q HN 0.676 nan 8.270 nan 0.000 0.439 233 N N 0.192 118.923 118.700 0.052 0.000 2.309 233 N HA -0.143 4.573 4.740 -0.040 0.000 0.182 233 N C 1.616 177.129 175.510 0.006 0.000 1.018 233 N CA 0.316 53.386 53.050 0.033 0.000 0.876 233 N CB 0.204 38.676 38.487 -0.026 0.000 0.972 233 N HN 0.266 nan 8.380 nan 0.000 0.434 234 V N 2.002 121.912 119.914 -0.006 0.000 2.407 234 V HA -0.181 3.915 4.120 -0.040 0.000 0.248 234 V C 0.781 176.879 176.094 0.007 0.000 1.055 234 V CA 2.234 64.519 62.300 -0.025 0.000 1.049 234 V CB -0.166 31.607 31.823 -0.083 0.000 0.662 234 V HN 0.479 nan 8.190 nan 0.000 0.455 235 D N -2.177 118.248 120.400 0.041 0.000 2.497 235 D HA 0.280 4.896 4.640 -0.040 0.000 0.256 235 D C 0.571 176.877 176.300 0.010 0.000 1.273 235 D CA 0.529 54.550 54.000 0.034 0.000 0.812 235 D CB -0.061 40.780 40.800 0.068 0.000 1.190 235 D HN 0.785 nan 8.370 nan 0.000 0.524 236 A N 0.223 123.051 122.820 0.012 0.000 2.846 236 A HA -0.217 4.078 4.320 -0.040 0.000 0.287 236 A C -0.039 177.517 177.584 -0.046 0.000 1.469 236 A CA 0.928 52.947 52.037 -0.030 0.000 0.757 236 A CB -2.237 16.722 19.000 -0.067 0.000 1.033 236 A HN 0.419 nan 8.150 nan 0.000 0.516 237 R N -1.394 119.089 120.500 -0.029 0.000 2.740 237 R HA 0.574 4.890 4.340 -0.040 0.000 0.273 237 R C -0.453 175.749 176.300 -0.164 0.000 0.998 237 R CA -0.814 55.204 56.100 -0.137 0.000 0.900 237 R CB 2.029 32.180 30.300 -0.248 0.000 1.223 237 R HN 0.259 nan 8.270 nan 0.000 0.466 238 V N 2.731 122.532 119.914 -0.188 0.000 2.572 238 V HA 0.105 4.201 4.120 -0.040 0.000 0.291 238 V C -0.310 175.586 176.094 -0.331 0.000 1.039 238 V CA 0.129 62.343 62.300 -0.143 0.000 1.055 238 V CB 0.593 32.367 31.823 -0.081 0.000 0.969 238 V HN 0.617 nan 8.190 nan 0.000 0.482 239 H N 1.847 120.904 119.070 -0.022 0.000 2.529 239 H HA 0.512 5.044 4.556 -0.041 0.000 0.348 239 H C -0.838 174.478 175.328 -0.020 0.000 1.152 239 H CA -0.765 55.266 56.048 -0.027 0.000 1.202 239 H CB 1.180 30.918 29.762 -0.041 0.000 1.562 239 H HN 0.561 nan 8.280 nan 0.000 0.515 240 D N 1.787 122.230 120.400 0.071 0.000 2.349 240 D HA 0.446 5.062 4.640 -0.040 0.000 0.232 240 D C 0.550 176.869 176.300 0.032 0.000 1.071 240 D CA 0.296 54.317 54.000 0.035 0.000 0.832 240 D CB 1.533 42.338 40.800 0.008 0.000 1.086 240 D HN 0.912 nan 8.370 nan 0.000 0.504 241 G N 1.344 110.163 108.800 0.032 0.000 2.712 241 G HA2 -0.227 3.709 3.960 -0.040 0.000 0.686 241 G HA3 -0.227 3.709 3.960 -0.040 0.000 0.686 241 G C 0.934 175.828 174.900 -0.010 0.000 1.321 241 G CA -0.057 45.053 45.100 0.017 0.000 0.813 241 G HN 0.330 nan 8.290 nan 0.000 0.599 242 S N 0.307 115.993 115.700 -0.023 0.000 2.380 242 S HA -0.157 4.289 4.470 -0.040 0.000 0.229 242 S C 2.963 177.403 174.600 -0.267 0.000 1.050 242 S CA 3.144 61.270 58.200 -0.124 0.000 1.100 242 S CB -0.591 62.552 63.200 -0.095 0.000 0.984 242 S HN 2.195 nan 8.310 nan 0.000 0.434 243 A N 1.084 123.792 122.820 -0.187 0.000 1.908 243 A HA 0.134 4.430 4.320 -0.040 0.000 0.218 243 A C 2.453 179.932 177.584 -0.176 0.000 1.181 243 A CA 2.126 54.051 52.037 -0.187 0.000 0.627 243 A CB -1.340 17.596 19.000 -0.108 0.000 0.818 243 A HN 0.810 nan 8.150 nan 0.000 0.445 244 A N -0.395 122.355 122.820 -0.116 0.000 1.929 244 A HA 0.048 4.344 4.320 -0.040 0.000 0.216 244 A C 2.116 179.603 177.584 -0.163 0.000 1.176 244 A CA 1.301 53.286 52.037 -0.085 0.000 0.628 244 A CB -0.508 18.511 19.000 0.032 0.000 0.816 244 A HN 0.485 nan 8.150 nan 0.000 0.444 245 I N -0.670 119.817 120.570 -0.139 0.000 2.163 245 I HA -0.263 3.883 4.170 -0.040 0.000 0.240 245 I C 2.709 178.650 176.117 -0.293 0.000 1.081 245 I CA 1.353 62.555 61.300 -0.163 0.000 1.353 245 I CB -0.415 37.553 38.000 -0.054 0.000 1.054 245 I HN 0.265 nan 8.210 nan 0.000 0.407 246 R N 0.279 120.488 120.500 -0.485 0.000 2.103 246 R HA -0.271 4.045 4.340 -0.040 0.000 0.242 246 R C 2.313 178.453 176.300 -0.267 0.000 1.142 246 R CA 1.649 57.452 56.100 -0.494 0.000 0.960 246 R CB -0.479 29.406 30.300 -0.692 0.000 0.858 246 R HN 0.311 nan 8.270 nan 0.000 0.439 247 Q N 0.772 120.429 119.800 -0.238 0.000 2.084 247 Q HA -0.055 4.261 4.340 -0.040 0.000 0.202 247 Q C 1.945 177.830 176.000 -0.191 0.000 0.978 247 Q CA 2.054 57.756 55.803 -0.169 0.000 0.844 247 Q CB -0.296 28.358 28.738 -0.140 0.000 0.898 247 Q HN 0.357 nan 8.270 nan 0.000 0.426 248 A N -0.254 122.385 122.820 -0.302 0.000 2.015 248 A HA -0.060 4.236 4.320 -0.040 0.000 0.219 248 A C 2.065 179.522 177.584 -0.212 0.000 1.163 248 A CA 1.084 52.906 52.037 -0.359 0.000 0.646 248 A CB -0.541 18.053 19.000 -0.677 0.000 0.806 248 A HN 0.432 nan 8.150 nan 0.000 0.448 249 L N -0.860 120.263 121.223 -0.166 0.000 2.109 249 L HA -0.107 4.209 4.340 -0.040 0.000 0.207 249 L C 2.475 179.364 176.870 0.032 0.000 1.086 249 L CA 0.692 55.493 54.840 -0.066 0.000 0.760 249 L CB -0.512 41.510 42.059 -0.061 0.000 0.910 249 L HN 0.220 nan 8.230 nan 0.000 0.437 250 V N 0.157 120.077 119.914 0.010 0.000 2.261 250 V HA -0.295 3.801 4.120 -0.040 0.000 0.246 250 V C 2.352 178.462 176.094 0.026 0.000 1.047 250 V CA 2.011 64.358 62.300 0.078 0.000 1.015 250 V CB -0.527 31.342 31.823 0.078 0.000 0.642 250 V HN 0.460 nan 8.190 nan 0.000 0.446 251 E N -0.400 119.724 120.200 -0.127 0.000 2.110 251 E HA -0.277 4.048 4.350 -0.040 0.000 0.193 251 E C 2.295 178.606 176.600 -0.481 0.000 0.988 251 E CA 1.077 57.173 56.400 -0.506 0.000 0.804 251 E CB -0.236 29.278 29.700 -0.310 0.000 0.745 251 E HN 0.578 nan 8.360 nan 0.000 0.458 252 Q N 0.615 120.307 119.800 -0.180 0.000 2.156 252 Q HA -0.256 4.060 4.340 -0.040 0.000 0.211 252 Q C 2.227 178.293 176.000 0.111 0.000 0.995 252 Q CA 1.312 57.103 55.803 -0.020 0.000 0.877 252 Q CB -0.106 28.671 28.738 0.064 0.000 0.920 252 Q HN 0.251 nan 8.270 nan 0.000 0.416 253 L N 0.151 121.397 121.223 0.039 0.000 2.093 253 L HA -0.169 4.147 4.340 -0.040 0.000 0.208 253 L C 1.854 178.755 176.870 0.052 0.000 1.085 253 L CA 1.736 56.605 54.840 0.049 0.000 0.755 253 L CB -0.394 41.732 42.059 0.112 0.000 0.904 253 L HN 0.444 nan 8.230 nan 0.000 0.435 254 Y N -3.512 116.828 120.300 0.067 0.000 2.444 254 Y HA 0.492 5.019 4.550 -0.039 0.000 0.249 254 Y C 0.282 176.237 175.900 0.092 0.000 1.134 254 Y CA -1.026 57.104 58.100 0.049 0.000 1.261 254 Y CB -0.438 38.036 38.460 0.023 0.000 1.143 254 Y HN -0.119 nan 8.280 nan 0.000 0.523 255 L N 2.438 123.585 121.223 -0.128 0.000 2.332 255 L HA 0.553 4.869 4.340 -0.040 0.000 0.269 255 L C -2.436 174.476 176.870 0.069 0.000 1.016 255 L CA -2.599 52.220 54.840 -0.035 0.000 0.809 255 L CB 1.637 43.593 42.059 -0.171 0.000 1.280 255 L HN -0.202 nan 8.230 nan 0.000 0.447 256 P HA 0.040 nan 4.420 nan 0.000 0.271 256 P C -0.606 176.679 177.300 -0.025 0.000 1.216 256 P CA -0.243 62.891 63.100 0.056 0.000 0.776 256 P CB 0.554 32.350 31.700 0.159 0.000 0.881 257 V N 4.646 124.419 119.914 -0.235 0.000 2.450 257 V HA -0.036 4.060 4.120 -0.040 0.000 0.281 257 V C 1.221 177.350 176.094 0.059 0.000 1.019 257 V CA 0.414 62.563 62.300 -0.252 0.000 1.062 257 V CB -0.537 30.940 31.823 -0.576 0.000 0.979 257 V HN 0.446 nan 8.190 nan 0.000 0.477 258 Q N 5.293 125.153 119.800 0.100 0.000 3.181 258 Q HA 0.007 4.323 4.340 -0.040 0.000 0.293 258 Q C 0.982 177.064 176.000 0.136 0.000 1.406 258 Q CA -0.047 55.843 55.803 0.145 0.000 1.026 258 Q CB 0.149 28.911 28.738 0.040 0.000 1.630 258 Q HN 0.981 nan 8.270 nan 0.000 0.553 259 W N 2.024 123.335 121.300 0.018 0.000 2.409 259 W HA -0.159 4.471 4.660 -0.050 0.000 0.299 259 W C 0.770 177.319 176.519 0.051 0.000 1.203 259 W CA 1.507 58.867 57.345 0.026 0.000 1.298 259 W CB 0.315 29.834 29.460 0.098 0.000 1.127 259 W HN 0.269 nan 8.180 nan 0.000 0.528 260 T N 0.446 115.008 114.554 0.014 0.000 2.652 260 T HA -0.183 4.143 4.350 -0.040 0.000 0.267 260 T C 1.898 176.488 174.700 -0.184 0.000 1.039 260 T CA 2.146 64.191 62.100 -0.092 0.000 1.153 260 T CB -1.107 67.779 68.868 0.030 0.000 0.863 260 T HN 0.312 nan 8.240 nan 0.000 0.428 261 G N 0.416 109.138 108.800 -0.131 0.000 2.476 261 G HA2 -0.287 3.649 3.960 -0.040 0.000 0.218 261 G HA3 -0.287 3.649 3.960 -0.040 0.000 0.218 261 G C 1.931 176.715 174.900 -0.193 0.000 1.164 261 G CA 1.234 46.249 45.100 -0.143 0.000 0.768 261 G HN 0.556 nan 8.290 nan 0.000 0.560 262 C N -0.301 118.844 119.300 -0.258 0.000 2.413 262 C HA -0.021 4.415 4.460 -0.040 0.000 0.276 262 C C 3.102 177.841 174.990 -0.419 0.000 1.236 262 C CA 0.837 59.659 59.018 -0.327 0.000 1.735 262 C CB -1.004 26.501 27.740 -0.392 0.000 2.031 262 C HN 0.302 nan 8.230 nan 0.000 0.474 263 V N 0.335 119.881 119.914 -0.614 0.000 2.295 263 V HA -0.279 3.817 4.120 -0.040 0.000 0.246 263 V C 2.463 178.402 176.094 -0.258 0.000 1.049 263 V CA 1.954 63.971 62.300 -0.472 0.000 1.024 263 V CB -0.890 30.616 31.823 -0.527 0.000 0.648 263 V HN 0.609 nan 8.190 nan 0.000 0.447 264 Q N -0.290 119.380 119.800 -0.217 0.000 2.096 264 Q HA -0.211 4.105 4.340 -0.040 0.000 0.204 264 Q C 2.415 178.338 176.000 -0.128 0.000 0.982 264 Q CA 1.858 57.575 55.803 -0.144 0.000 0.850 264 Q CB -0.416 28.249 28.738 -0.122 0.000 0.901 264 Q HN 0.694 nan 8.270 nan 0.000 0.422 265 A N 0.804 123.539 122.820 -0.142 0.000 1.902 265 A HA -0.164 4.131 4.320 -0.040 0.000 0.217 265 A C 2.067 179.587 177.584 -0.106 0.000 1.181 265 A CA 1.063 53.031 52.037 -0.115 0.000 0.623 265 A CB -0.709 18.224 19.000 -0.112 0.000 0.818 265 A HN 0.283 nan 8.150 nan 0.000 0.443 266 L N -0.619 120.528 121.223 -0.127 0.000 1.990 266 L HA -0.274 4.042 4.340 -0.040 0.000 0.213 266 L C 3.135 179.950 176.870 -0.092 0.000 1.072 266 L CA 1.432 56.209 54.840 -0.105 0.000 0.755 266 L CB -0.768 41.218 42.059 -0.122 0.000 0.889 266 L HN 0.437 nan 8.230 nan 0.000 0.432 267 A N -0.669 122.092 122.820 -0.099 0.000 1.908 267 A HA -0.238 4.058 4.320 -0.040 0.000 0.218 267 A C 2.483 180.026 177.584 -0.068 0.000 1.181 267 A CA 2.239 54.228 52.037 -0.080 0.000 0.627 267 A CB -0.778 18.175 19.000 -0.078 0.000 0.818 267 A HN 0.400 nan 8.150 nan 0.000 0.445 268 S N -1.017 114.642 115.700 -0.069 0.000 2.419 268 S HA -0.172 4.274 4.470 -0.040 0.000 0.235 268 S C 1.836 176.403 174.600 -0.054 0.000 1.019 268 S CA 1.673 59.838 58.200 -0.060 0.000 0.982 268 S CB -0.188 62.974 63.200 -0.063 0.000 0.789 268 S HN 0.650 nan 8.310 nan 0.000 0.490 269 Q N -0.406 119.360 119.800 -0.058 0.000 2.320 269 Q HA 0.312 4.628 4.340 -0.040 0.000 0.201 269 Q C 1.102 177.073 176.000 -0.048 0.000 0.910 269 Q CA 0.448 56.221 55.803 -0.051 0.000 0.946 269 Q CB 0.324 29.032 28.738 -0.051 0.000 1.062 269 Q HN 0.515 nan 8.270 nan 0.000 0.503 270 G N -0.166 108.603 108.800 -0.052 0.000 2.141 270 G HA2 -0.194 3.742 3.960 -0.040 0.000 0.231 270 G HA3 -0.194 3.742 3.960 -0.040 0.000 0.231 270 G C -0.109 174.753 174.900 -0.064 0.000 0.984 270 G CA -0.207 44.862 45.100 -0.052 0.000 0.660 270 G HN 0.228 nan 8.290 nan 0.000 0.525 271 I N 2.313 122.840 120.570 -0.071 0.000 2.471 271 I HA 0.302 4.448 4.170 -0.040 0.000 0.286 271 I C 1.678 177.738 176.117 -0.095 0.000 1.079 271 I CA 1.259 62.505 61.300 -0.090 0.000 1.398 271 I CB 0.676 38.624 38.000 -0.087 0.000 1.403 271 I HN 0.334 nan 8.210 nan 0.000 0.530 272 T N 3.562 118.044 114.554 -0.120 0.000 2.975 272 T HA 0.302 4.628 4.350 -0.040 0.000 0.261 272 T C 0.711 175.328 174.700 -0.140 0.000 0.984 272 T CA -0.290 61.749 62.100 -0.102 0.000 0.911 272 T CB 0.455 69.274 68.868 -0.082 0.000 1.127 272 T HN 0.514 nan 8.240 nan 0.000 0.514 273 R N 0.548 120.894 120.500 -0.256 0.000 2.561 273 R HA 0.764 5.080 4.340 -0.040 0.000 0.297 273 R C -1.473 174.573 176.300 -0.424 0.000 0.969 273 R CA -0.654 55.170 56.100 -0.460 0.000 0.879 273 R CB 2.210 31.872 30.300 -1.064 0.000 1.178 273 R HN 0.258 nan 8.270 nan 0.000 0.445 274 I N 1.707 122.137 120.570 -0.232 0.000 2.534 274 I HA 0.432 4.577 4.170 -0.040 0.000 0.288 274 I C -0.555 175.547 176.117 -0.025 0.000 1.077 274 I CA -0.849 60.372 61.300 -0.131 0.000 1.051 274 I CB 2.246 40.215 38.000 -0.052 0.000 1.234 274 I HN 0.646 nan 8.210 nan 0.000 0.425 275 A N 5.012 127.652 122.820 -0.300 0.000 2.276 275 A HA 0.444 4.740 4.320 -0.040 0.000 0.316 275 A C -0.255 176.979 177.584 -0.582 0.000 1.229 275 A CA -0.451 51.276 52.037 -0.518 0.000 0.851 275 A CB 0.729 18.974 19.000 -1.257 0.000 1.165 275 A HN 0.777 nan 8.150 nan 0.000 0.513 276 E N 1.991 121.997 120.200 -0.323 0.000 2.129 276 E HA 0.245 4.571 4.350 -0.040 0.000 0.283 276 E C -0.801 175.645 176.600 -0.256 0.000 1.080 276 E CA -0.277 55.980 56.400 -0.238 0.000 0.867 276 E CB 0.496 30.137 29.700 -0.097 0.000 1.056 276 E HN 0.623 nan 8.360 nan 0.000 0.404 277 C N 5.553 124.649 119.300 -0.339 0.000 2.136 277 C HA 0.823 5.259 4.460 -0.040 0.000 0.381 277 C C 0.371 175.438 174.990 0.129 0.000 1.039 277 C CA 0.679 59.612 59.018 -0.141 0.000 1.491 277 C CB -1.798 25.861 27.740 -0.136 0.000 1.663 277 C HN 0.891 nan 8.230 nan 0.000 0.470 278 G N 5.883 114.771 108.800 0.147 0.000 2.352 278 G HA2 0.258 4.194 3.960 -0.040 0.000 0.283 278 G HA3 0.258 4.194 3.960 -0.040 0.000 0.283 278 G C -3.480 171.503 174.900 0.140 0.000 1.308 278 G CA -0.723 44.499 45.100 0.203 0.000 0.892 278 G HN 0.292 nan 8.290 nan 0.000 0.504 279 P HA 0.502 nan 4.420 nan 0.000 0.271 279 P C 0.884 178.216 177.300 0.053 0.000 1.218 279 P CA 1.615 64.775 63.100 0.101 0.000 0.780 279 P CB 1.010 32.775 31.700 0.107 0.000 0.901 280 G N 1.871 110.695 108.800 0.040 0.000 2.632 280 G HA2 -0.169 3.766 3.960 -0.040 0.000 0.224 280 G HA3 -0.169 3.766 3.960 -0.040 0.000 0.224 280 G C -0.463 174.440 174.900 0.006 0.000 1.341 280 G CA 0.284 45.393 45.100 0.015 0.000 0.880 280 G HN 0.827 nan 8.290 nan 0.000 0.566 281 K N -1.488 118.906 120.400 -0.009 0.000 2.932 281 K HA 0.514 4.810 4.320 -0.040 0.000 0.194 281 K C 1.067 177.655 176.600 -0.021 0.000 1.132 281 K CA 0.358 56.639 56.287 -0.011 0.000 1.071 281 K CB 0.386 32.885 32.500 -0.002 0.000 0.727 281 K HN 0.430 nan 8.250 nan 0.000 0.441 282 V N 1.247 121.132 119.914 -0.048 0.000 2.295 282 V HA -0.212 3.884 4.120 -0.040 0.000 0.246 282 V C 2.157 178.212 176.094 -0.064 0.000 1.049 282 V CA 1.602 63.857 62.300 -0.075 0.000 1.024 282 V CB -0.368 31.373 31.823 -0.136 0.000 0.648 282 V HN 0.425 nan 8.190 nan 0.000 0.447 283 L N -0.483 120.698 121.223 -0.070 0.000 2.109 283 L HA -0.099 4.217 4.340 -0.040 0.000 0.207 283 L C 2.631 179.578 176.870 0.128 0.000 1.086 283 L CA 1.302 56.139 54.840 -0.005 0.000 0.760 283 L CB -0.654 41.389 42.059 -0.027 0.000 0.910 283 L HN 0.305 nan 8.230 nan 0.000 0.437 284 S N 0.436 116.176 115.700 0.067 0.000 2.374 284 S HA -0.181 4.265 4.470 -0.040 0.000 0.227 284 S C 2.053 176.694 174.600 0.070 0.000 1.037 284 S CA 1.423 59.662 58.200 0.066 0.000 1.024 284 S CB -0.736 62.481 63.200 0.029 0.000 0.861 284 S HN 0.620 nan 8.310 nan 0.000 0.456 285 G N 1.850 110.680 108.800 0.050 0.000 2.459 285 G HA2 -0.157 3.779 3.960 -0.040 0.000 0.217 285 G HA3 -0.157 3.779 3.960 -0.040 0.000 0.217 285 G C 1.345 176.291 174.900 0.077 0.000 1.183 285 G CA 0.816 45.944 45.100 0.047 0.000 0.776 285 G HN 0.440 nan 8.290 nan 0.000 0.552 286 L N 0.155 121.446 121.223 0.113 0.000 2.012 286 L HA -0.077 4.239 4.340 -0.040 0.000 0.210 286 L C 2.912 179.896 176.870 0.190 0.000 1.073 286 L CA 0.884 55.834 54.840 0.185 0.000 0.748 286 L CB -0.515 41.725 42.059 0.303 0.000 0.891 286 L HN 0.194 nan 8.230 nan 0.000 0.431 287 I N -0.164 120.531 120.570 0.209 0.000 2.194 287 I HA -0.353 3.792 4.170 -0.040 0.000 0.246 287 I C 2.794 178.954 176.117 0.072 0.000 1.093 287 I CA 1.402 62.778 61.300 0.127 0.000 1.355 287 I CB -0.450 37.623 38.000 0.122 0.000 1.046 287 I HN 0.299 nan 8.210 nan 0.000 0.413 288 K N 1.321 121.763 120.400 0.070 0.000 2.044 288 K HA -0.228 4.068 4.320 -0.040 0.000 0.210 288 K C 2.284 178.911 176.600 0.044 0.000 1.049 288 K CA 1.754 58.071 56.287 0.050 0.000 0.927 288 K CB -0.048 32.480 32.500 0.046 0.000 0.713 288 K HN 0.348 nan 8.250 nan 0.000 0.443 289 R N -0.033 120.500 120.500 0.056 0.000 2.090 289 R HA -0.022 4.294 4.340 -0.040 0.000 0.228 289 R C 2.476 178.802 176.300 0.044 0.000 1.110 289 R CA 1.243 57.373 56.100 0.051 0.000 0.973 289 R CB -0.332 30.005 30.300 0.062 0.000 0.869 289 R HN 0.220 nan 8.270 nan 0.000 0.440 290 I N 0.408 121.007 120.570 0.047 0.000 2.202 290 I HA -0.156 3.990 4.170 -0.040 0.000 0.242 290 I C 0.435 176.550 176.117 -0.002 0.000 1.091 290 I CA 1.065 62.375 61.300 0.017 0.000 1.368 290 I CB 0.011 38.005 38.000 -0.010 0.000 1.058 290 I HN 0.094 nan 8.210 nan 0.000 0.410 291 D N -0.105 120.294 120.400 -0.000 0.000 2.452 291 D HA 0.069 4.684 4.640 -0.040 0.000 0.226 291 D C 0.079 176.381 176.300 0.003 0.000 1.366 291 D CA -0.329 53.666 54.000 -0.009 0.000 0.986 291 D CB 1.032 41.814 40.800 -0.029 0.000 1.420 291 D HN -0.149 nan 8.370 nan 0.000 0.583 292 K N 1.407 121.812 120.400 0.008 0.000 2.487 292 K HA -0.015 4.280 4.320 -0.040 0.000 0.192 292 K C 1.336 177.944 176.600 0.014 0.000 1.027 292 K CA 0.571 56.867 56.287 0.015 0.000 1.054 292 K CB 0.295 32.805 32.500 0.016 0.000 0.824 292 K HN 0.429 nan 8.250 nan 0.000 0.510 293 S N 0.035 115.739 115.700 0.006 0.000 2.436 293 S HA 0.018 4.464 4.470 -0.040 0.000 0.228 293 S C 1.024 175.628 174.600 0.008 0.000 1.014 293 S CA -0.089 58.115 58.200 0.006 0.000 0.950 293 S CB -0.298 62.900 63.200 -0.003 0.000 0.784 293 S HN 0.131 nan 8.310 nan 0.000 0.504 294 L N 2.504 123.728 121.223 0.002 0.000 2.456 294 L HA 0.286 4.602 4.340 -0.040 0.000 0.272 294 L C 0.064 176.956 176.870 0.037 0.000 1.189 294 L CA -0.236 54.605 54.840 0.002 0.000 0.846 294 L CB 0.135 42.186 42.059 -0.014 0.000 1.111 294 L HN 0.171 nan 8.230 nan 0.000 0.475 295 D N 2.984 123.419 120.400 0.058 0.000 2.456 295 D HA 0.424 5.040 4.640 -0.040 0.000 0.219 295 D C -0.571 175.860 176.300 0.218 0.000 1.126 295 D CA -0.193 53.899 54.000 0.154 0.000 0.890 295 D CB 1.074 42.007 40.800 0.221 0.000 1.025 295 D HN 0.519 nan 8.370 nan 0.000 0.511 296 A N 4.951 127.866 122.820 0.158 0.000 2.287 296 A HA 0.725 5.021 4.320 -0.040 0.000 0.317 296 A C -0.198 177.449 177.584 0.105 0.000 1.220 296 A CA -0.815 51.303 52.037 0.135 0.000 0.835 296 A CB 0.703 19.750 19.000 0.078 0.000 1.180 296 A HN 0.558 nan 8.150 nan 0.000 0.500 297 R N 3.537 124.089 120.500 0.088 0.000 2.532 297 R HA 0.474 4.790 4.340 -0.040 0.000 0.297 297 R C -3.037 173.212 176.300 -0.085 0.000 0.984 297 R CA -1.883 54.186 56.100 -0.052 0.000 0.884 297 R CB 2.381 32.534 30.300 -0.245 0.000 1.182 297 R HN 0.473 nan 8.270 nan 0.000 0.442 298 P HA 0.114 nan 4.420 nan 0.000 0.274 298 P C 0.069 177.343 177.300 -0.043 0.000 1.231 298 P CA -0.262 62.806 63.100 -0.054 0.000 0.790 298 P CB 0.969 32.660 31.700 -0.015 0.000 0.951 299 L N 0.637 121.856 121.223 -0.007 0.000 2.808 299 L HA 0.273 4.589 4.340 -0.040 0.000 0.246 299 L C 1.814 178.801 176.870 0.195 0.000 1.153 299 L CA 0.107 55.017 54.840 0.118 0.000 0.956 299 L CB -0.175 41.970 42.059 0.144 0.000 1.270 299 L HN 0.313 nan 8.230 nan 0.000 0.528 300 A N 0.154 123.052 122.820 0.129 0.000 2.251 300 A HA 0.155 4.451 4.320 -0.040 0.000 0.209 300 A C 1.021 178.686 177.584 0.135 0.000 1.187 300 A CA 0.641 52.764 52.037 0.144 0.000 0.823 300 A CB -0.446 18.624 19.000 0.117 0.000 0.846 300 A HN 0.362 nan 8.150 nan 0.000 0.486 301 T N -5.722 108.913 114.554 0.136 0.000 2.907 301 T HA 0.542 4.867 4.350 -0.040 0.000 0.292 301 T C -2.357 172.434 174.700 0.150 0.000 1.043 301 T CA -1.831 60.338 62.100 0.116 0.000 1.003 301 T CB 1.955 70.871 68.868 0.080 0.000 1.084 301 T HN -0.139 nan 8.240 nan 0.000 0.483 302 P HA -0.123 nan 4.420 nan 0.000 0.216 302 P C 1.588 178.985 177.300 0.161 0.000 1.154 302 P CA 1.875 65.059 63.100 0.140 0.000 0.865 302 P CB -0.182 31.566 31.700 0.081 0.000 0.789 303 A N -0.449 122.435 122.820 0.107 0.000 1.872 303 A HA -0.174 4.122 4.320 -0.040 0.000 0.214 303 A C 2.010 179.637 177.584 0.071 0.000 1.187 303 A CA 1.845 53.929 52.037 0.078 0.000 0.614 303 A CB -1.358 17.669 19.000 0.046 0.000 0.826 303 A HN 0.074 nan 8.150 nan 0.000 0.442 304 D N -1.315 119.129 120.400 0.073 0.000 2.104 304 D HA -0.194 4.421 4.640 -0.040 0.000 0.194 304 D C 1.671 178.019 176.300 0.079 0.000 0.994 304 D CA 1.742 55.771 54.000 0.048 0.000 0.830 304 D CB -0.549 40.281 40.800 0.050 0.000 0.959 304 D HN 0.602 nan 8.370 nan 0.000 0.452 305 Y N 1.596 121.931 120.300 0.058 0.000 2.070 305 Y HA -0.234 4.290 4.550 -0.044 0.000 0.280 305 Y C 2.378 178.343 175.900 0.109 0.000 1.148 305 Y CA 2.194 60.366 58.100 0.120 0.000 1.125 305 Y CB -0.506 38.050 38.460 0.160 0.000 0.975 305 Y HN -0.039 nan 8.280 nan 0.000 0.492 306 A N 0.230 123.171 122.820 0.201 0.000 1.908 306 A HA -0.172 4.124 4.320 -0.040 0.000 0.218 306 A C 2.468 180.025 177.584 -0.046 0.000 1.181 306 A CA 1.917 54.000 52.037 0.076 0.000 0.627 306 A CB -1.821 17.254 19.000 0.125 0.000 0.818 306 A HN 0.656 nan 8.150 nan 0.000 0.445 307 G N -0.635 108.135 108.800 -0.049 0.000 2.440 307 G HA2 -0.032 3.904 3.960 -0.040 0.000 0.218 307 G HA3 -0.032 3.904 3.960 -0.040 0.000 0.218 307 G C 1.744 176.510 174.900 -0.223 0.000 1.154 307 G CA 1.598 46.631 45.100 -0.113 0.000 0.767 307 G HN 0.832 nan 8.290 nan 0.000 0.552 308 A N 0.189 122.851 122.820 -0.263 0.000 1.872 308 A HA 0.153 4.449 4.320 -0.040 0.000 0.214 308 A C 2.356 179.836 177.584 -0.173 0.000 1.187 308 A CA 1.514 53.295 52.037 -0.427 0.000 0.614 308 A CB -0.499 18.283 19.000 -0.363 0.000 0.826 308 A HN 0.352 nan 8.150 nan 0.000 0.442 309 L N 0.449 121.602 121.223 -0.117 0.000 2.042 309 L HA -0.205 4.110 4.340 -0.040 0.000 0.210 309 L C 2.012 178.785 176.870 -0.161 0.000 1.076 309 L CA 2.684 57.357 54.840 -0.278 0.000 0.749 309 L CB -0.680 41.091 42.059 -0.480 0.000 0.893 309 L HN 0.561 nan 8.230 nan 0.000 0.432 310 D N -1.118 119.202 120.400 -0.133 0.000 2.092 310 D HA -0.206 4.410 4.640 -0.040 0.000 0.193 310 D C 2.129 178.400 176.300 -0.049 0.000 0.994 310 D CA 1.528 55.480 54.000 -0.081 0.000 0.828 310 D CB -0.048 40.712 40.800 -0.067 0.000 0.963 310 D HN 0.402 nan 8.370 nan 0.000 0.450 311 A N -0.371 122.377 122.820 -0.121 0.000 1.898 311 A HA -0.086 4.210 4.320 -0.040 0.000 0.216 311 A C 0.777 178.489 177.584 0.213 0.000 1.181 311 A CA 1.061 53.048 52.037 -0.084 0.000 0.620 311 A CB -0.426 18.352 19.000 -0.370 0.000 0.819 311 A HN 0.482 nan 8.150 nan 0.000 0.442 312 W N -0.773 120.620 121.300 0.155 0.000 1.894 312 W HA 0.696 5.364 4.660 0.014 0.000 0.342 312 W C 0.140 176.791 176.519 0.219 0.000 0.861 312 W CA -1.141 56.342 57.345 0.230 0.000 2.584 312 W CB -1.346 28.308 29.460 0.322 0.000 1.373 312 W HN 0.359 nan 8.180 nan 0.000 0.599 313 A N 0.720 123.672 122.820 0.220 0.000 2.316 313 A HA 0.710 5.005 4.320 -0.040 0.000 0.284 313 A C -0.964 176.737 177.584 0.194 0.000 1.115 313 A CA 0.523 52.578 52.037 0.031 0.000 0.812 313 A CB 1.048 19.971 19.000 -0.129 0.000 1.064 313 A HN 0.428 nan 8.150 nan 0.000 0.489 314 H N 0.000 119.043 119.070 -0.045 0.000 2.539 314 H HA 0.000 4.530 4.556 -0.043 0.000 0.296 314 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 314 H CB 0.000 29.779 29.762 0.029 0.000 1.292 314 H HN 0.000 nan 8.280 nan 0.000 0.496