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 1j1l_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSKKVTLSVL SREQSEGVGA RVRRSIGRPE LKNLDPFLLF DEFKGGRPGG DATA SEQUENCE FPDHPHRGFE TVSYLLEGGS XAHEDFCGHT GKXNPGDLQW XTAGRGILHA DATA SEQUENCE EXPCSEEPAH GLQLWVNLRS SEKXVEPQYQ ELKSEEIPKP SKDGVTVAVI DATA SEQUENCE SGEALGIKSK VYTRTPTLYL DFKLDPGAKH SQPIPKGWTS FIYTISGDVY DATA SEQUENCE IGPDDAQQKI EPHHTAVLGE GDSVQVENKD PKRSHFVLIA GEPLREPVIQ DATA SEQUENCE HGPFVXNTNE EISQAILDFR NAKNGFERAK TWKSKIGN 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.596 174.600 -0.007 0.000 1.055 3 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 3 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 4 S N 2.429 118.122 115.700 -0.012 0.000 4.237 4 S HA -0.182 4.288 4.470 -0.000 0.000 0.446 4 S C 0.152 174.750 174.600 -0.003 0.000 0.818 4 S CA 0.706 58.899 58.200 -0.012 0.000 1.265 4 S CB -0.326 62.865 63.200 -0.015 0.000 2.027 4 S HN 0.601 nan 8.310 nan 0.000 0.438 5 K N 3.713 124.114 120.400 0.001 0.000 2.295 5 K HA 0.249 4.569 4.320 -0.000 0.000 0.270 5 K C 0.407 177.009 176.600 0.004 0.000 1.011 5 K CA -0.096 56.198 56.287 0.011 0.000 0.953 5 K CB 0.543 33.057 32.500 0.023 0.000 0.956 5 K HN 0.496 nan 8.250 nan 0.000 0.477 6 K N 0.746 121.151 120.400 0.008 0.000 2.238 6 K HA 0.338 4.658 4.320 -0.000 0.000 0.239 6 K C -0.730 175.873 176.600 0.006 0.000 0.987 6 K CA -0.945 55.343 56.287 0.002 0.000 0.857 6 K CB 1.731 34.233 32.500 0.003 0.000 1.154 6 K HN 0.150 nan 8.250 nan 0.000 0.439 7 V N 2.444 122.355 119.914 -0.005 0.000 2.405 7 V HA -0.018 4.102 4.120 -0.000 0.000 0.264 7 V C 1.320 177.419 176.094 0.008 0.000 1.048 7 V CA 0.179 62.479 62.300 -0.001 0.000 0.966 7 V CB 0.460 32.269 31.823 -0.024 0.000 1.015 7 V HN 1.049 nan 8.190 nan 0.000 0.477 8 T N 2.394 116.961 114.554 0.022 0.000 3.051 8 T HA 0.250 4.600 4.350 -0.000 0.000 0.255 8 T C 0.121 174.833 174.700 0.020 0.000 1.085 8 T CA 0.177 62.289 62.100 0.021 0.000 1.109 8 T CB 0.191 69.075 68.868 0.028 0.000 0.921 8 T HN 0.325 nan 8.240 nan 0.000 0.488 9 L N 0.606 121.845 121.223 0.026 0.000 2.543 9 L HA 0.696 5.036 4.340 -0.000 0.000 0.265 9 L C -1.403 175.492 176.870 0.041 0.000 0.945 9 L CA -0.561 54.295 54.840 0.027 0.000 0.869 9 L CB 2.426 44.498 42.059 0.021 0.000 1.294 9 L HN 0.032 nan 8.230 nan 0.000 0.405 10 S N 4.054 119.785 115.700 0.051 0.000 2.596 10 S HA 0.867 5.337 4.470 -0.000 0.000 0.318 10 S C -1.277 173.407 174.600 0.139 0.000 1.097 10 S CA -0.401 57.858 58.200 0.098 0.000 1.080 10 S CB 0.964 64.204 63.200 0.067 0.000 0.991 10 S HN 0.489 nan 8.310 nan 0.000 0.471 11 V N 5.591 125.583 119.914 0.131 0.000 2.555 11 V HA 0.551 4.671 4.120 -0.000 0.000 0.302 11 V C -0.240 175.813 176.094 -0.069 0.000 1.038 11 V CA -0.975 61.356 62.300 0.052 0.000 0.887 11 V CB 1.622 33.450 31.823 0.008 0.000 0.991 11 V HN 0.835 nan 8.190 nan 0.000 0.434 12 L N 3.922 125.018 121.223 -0.212 0.000 2.305 12 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 12 L C 0.289 177.055 176.870 -0.174 0.000 1.085 12 L CA 0.887 55.451 54.840 -0.459 0.000 0.813 12 L CB 1.543 43.380 42.059 -0.369 0.000 1.157 12 L HN 0.671 nan 8.230 nan 0.000 0.436 13 S N 5.333 120.976 115.700 -0.096 0.000 2.448 13 S HA 0.571 5.041 4.470 -0.000 0.000 0.320 13 S C -0.247 174.318 174.600 -0.058 0.000 1.071 13 S CA -0.700 57.486 58.200 -0.025 0.000 1.113 13 S CB 0.557 63.804 63.200 0.078 0.000 0.972 13 S HN 0.602 nan 8.310 nan 0.000 0.465 14 R N 1.712 122.167 120.500 -0.074 0.000 2.573 14 R HA 0.329 4.669 4.340 -0.000 0.000 0.272 14 R C -0.195 176.052 176.300 -0.088 0.000 1.009 14 R CA -0.820 55.229 56.100 -0.085 0.000 1.059 14 R CB 1.007 31.270 30.300 -0.063 0.000 1.112 14 R HN 0.586 nan 8.270 nan 0.000 0.517 15 E N 2.263 122.405 120.200 -0.096 0.000 2.414 15 E HA -0.066 4.284 4.350 -0.000 0.000 0.263 15 E C -0.333 176.231 176.600 -0.061 0.000 1.000 15 E CA 0.341 56.693 56.400 -0.080 0.000 0.914 15 E CB 0.621 30.274 29.700 -0.078 0.000 0.948 15 E HN 0.402 nan 8.360 nan 0.000 0.444 16 Q N 0.735 120.503 119.800 -0.053 0.000 2.315 16 Q HA 0.452 4.792 4.340 -0.000 0.000 0.273 16 Q C -1.106 174.871 176.000 -0.038 0.000 1.053 16 Q CA -0.887 54.886 55.803 -0.050 0.000 0.817 16 Q CB 1.606 30.307 28.738 -0.060 0.000 1.326 16 Q HN 0.230 nan 8.270 nan 0.000 0.423 17 S N 2.112 117.789 115.700 -0.039 0.000 2.549 17 S HA 0.251 4.721 4.470 -0.000 0.000 0.283 17 S C -0.490 174.089 174.600 -0.034 0.000 1.320 17 S CA -0.134 58.043 58.200 -0.039 0.000 1.058 17 S CB 0.377 63.549 63.200 -0.046 0.000 0.882 17 S HN 0.511 nan 8.310 nan 0.000 0.498 18 E N 0.503 120.689 120.200 -0.024 0.000 2.408 18 E HA 0.561 4.911 4.350 -0.000 0.000 0.275 18 E C 0.643 177.210 176.600 -0.054 0.000 0.935 18 E CA -0.234 56.171 56.400 0.010 0.000 0.775 18 E CB 1.599 31.367 29.700 0.113 0.000 1.277 18 E HN 0.746 nan 8.360 nan 0.000 0.455 19 G N 0.757 109.545 108.800 -0.021 0.000 2.611 19 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.301 19 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.301 19 G C -0.193 174.600 174.900 -0.177 0.000 1.233 19 G CA 0.448 45.469 45.100 -0.131 0.000 0.993 19 G HN 1.000 nan 8.290 nan 0.000 0.553 20 V N -2.945 116.810 119.914 -0.266 0.000 2.376 20 V HA 0.758 4.878 4.120 -0.000 0.000 0.287 20 V C 1.248 177.216 176.094 -0.209 0.000 1.015 20 V CA 0.604 62.795 62.300 -0.182 0.000 0.834 20 V CB 0.373 32.118 31.823 -0.131 0.000 1.001 20 V HN 2.986 nan 8.190 nan 0.000 0.428 21 G N 2.816 111.525 108.800 -0.152 0.000 2.175 21 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.265 21 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.265 21 G C 0.410 175.219 174.900 -0.150 0.000 0.979 21 G CA 0.556 45.579 45.100 -0.129 0.000 0.663 21 G HN 2.095 nan 8.290 nan 0.000 0.533 22 A N -0.452 122.235 122.820 -0.221 0.000 2.325 22 A HA 0.928 5.248 4.320 -0.000 0.000 0.333 22 A C 0.293 177.830 177.584 -0.078 0.000 1.155 22 A CA -0.525 51.391 52.037 -0.201 0.000 0.814 22 A CB 1.043 19.727 19.000 -0.527 0.000 1.206 22 A HN 0.454 nan 8.150 nan 0.000 0.482 23 R N 0.066 120.570 120.500 0.007 0.000 2.628 23 R HA 0.615 4.955 4.340 -0.000 0.000 0.288 23 R C -0.976 175.372 176.300 0.080 0.000 0.980 23 R CA -0.644 55.468 56.100 0.021 0.000 0.891 23 R CB 2.269 32.562 30.300 -0.012 0.000 1.188 23 R HN 0.772 nan 8.270 nan 0.000 0.450 24 V N -0.741 119.205 119.914 0.054 0.000 3.074 24 V HA 0.651 4.771 4.120 -0.000 0.000 0.314 24 V C -0.618 175.455 176.094 -0.035 0.000 1.117 24 V CA -1.263 61.068 62.300 0.052 0.000 1.014 24 V CB 2.325 34.184 31.823 0.060 0.000 1.057 24 V HN 0.685 nan 8.190 nan 0.000 0.438 25 R N 1.358 121.818 120.500 -0.067 0.000 2.246 25 R HA 0.554 4.894 4.340 -0.000 0.000 0.332 25 R C -0.542 175.656 176.300 -0.169 0.000 0.974 25 R CA -0.656 55.388 56.100 -0.094 0.000 0.837 25 R CB 1.541 31.815 30.300 -0.044 0.000 1.145 25 R HN 0.765 nan 8.270 nan 0.000 0.467 26 R N 1.679 122.085 120.500 -0.157 0.000 2.234 26 R HA 0.123 4.462 4.340 -0.000 0.000 0.324 26 R C 0.403 176.592 176.300 -0.185 0.000 1.054 26 R CA 0.115 56.092 56.100 -0.204 0.000 0.912 26 R CB 1.074 31.266 30.300 -0.179 0.000 1.030 26 R HN 0.589 nan 8.270 nan 0.000 0.455 27 S N 4.436 119.996 115.700 -0.232 0.000 2.970 27 S HA 0.340 4.810 4.470 -0.000 0.000 0.165 27 S C 0.376 174.864 174.600 -0.187 0.000 0.813 27 S CA -0.444 57.660 58.200 -0.160 0.000 1.195 27 S CB 0.173 63.316 63.200 -0.096 0.000 0.633 27 S HN 0.493 nan 8.310 nan 0.000 0.543 28 I N 2.134 122.563 120.570 -0.234 0.000 2.845 28 I HA 0.223 4.393 4.170 -0.000 0.000 0.296 28 I C 1.795 177.793 176.117 -0.198 0.000 1.216 28 I CA 1.822 62.969 61.300 -0.255 0.000 1.438 28 I CB -0.533 37.317 38.000 -0.251 0.000 1.342 28 I HN 0.954 nan 8.210 nan 0.000 0.577 29 G N 5.551 114.245 108.800 -0.176 0.000 2.195 29 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.224 29 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.224 29 G C 0.379 175.182 174.900 -0.162 0.000 0.990 29 G CA 0.120 45.109 45.100 -0.185 0.000 0.639 29 G HN 0.781 nan 8.290 nan 0.000 0.514 30 R N 0.426 120.839 120.500 -0.145 0.000 2.543 30 R HA 0.641 4.980 4.340 -0.000 0.000 0.268 30 R C -1.331 174.913 176.300 -0.092 0.000 1.067 30 R CA -0.969 55.060 56.100 -0.117 0.000 1.142 30 R CB 0.625 30.861 30.300 -0.108 0.000 1.110 30 R HN -0.011 nan 8.270 nan 0.000 0.549 31 P HA -0.232 nan 4.420 nan 0.000 0.217 31 P C 0.189 177.458 177.300 -0.052 0.000 1.158 31 P CA 1.673 64.738 63.100 -0.057 0.000 0.887 31 P CB 0.103 31.774 31.700 -0.048 0.000 0.792 32 E N -1.555 118.614 120.200 -0.053 0.000 2.481 32 E HA 0.071 4.421 4.350 -0.000 0.000 0.195 32 E C 0.435 177.001 176.600 -0.056 0.000 1.047 32 E CA 0.443 56.816 56.400 -0.045 0.000 0.867 32 E CB -0.202 29.477 29.700 -0.036 0.000 0.858 32 E HN 0.265 nan 8.360 nan 0.000 0.513 33 L N 0.741 121.917 121.223 -0.078 0.000 2.594 33 L HA 0.363 4.703 4.340 -0.000 0.000 0.245 33 L C 0.379 177.188 176.870 -0.102 0.000 1.460 33 L CA -0.109 54.670 54.840 -0.101 0.000 0.865 33 L CB 0.700 42.669 42.059 -0.150 0.000 1.131 33 L HN -0.083 nan 8.230 nan 0.000 0.506 34 K N 0.573 120.929 120.400 -0.073 0.000 2.374 34 K HA 0.136 4.456 4.320 -0.000 0.000 0.202 34 K C 0.568 177.141 176.600 -0.045 0.000 1.040 34 K CA 0.026 56.274 56.287 -0.064 0.000 1.085 34 K CB 0.430 32.897 32.500 -0.055 0.000 0.873 34 K HN 0.424 nan 8.250 nan 0.000 0.539 35 N N 0.432 119.109 118.700 -0.038 0.000 2.458 35 N HA 0.077 4.817 4.740 -0.000 0.000 0.274 35 N C -0.168 175.336 175.510 -0.010 0.000 1.242 35 N CA -0.217 52.820 53.050 -0.022 0.000 0.904 35 N CB 0.071 38.549 38.487 -0.015 0.000 1.206 35 N HN -0.013 nan 8.380 nan 0.000 0.510 36 L N 0.111 121.331 121.223 -0.004 0.000 3.029 36 L HA 0.243 4.583 4.340 -0.000 0.000 0.231 36 L C 0.150 177.052 176.870 0.054 0.000 1.327 36 L CA -0.696 54.175 54.840 0.052 0.000 1.166 36 L CB -0.464 41.629 42.059 0.056 0.000 1.532 36 L HN 0.222 nan 8.230 nan 0.000 0.473 37 D N 2.967 123.348 120.400 -0.032 0.000 2.583 37 D HA -0.064 4.576 4.640 -0.000 0.000 0.232 37 D C -1.425 174.724 176.300 -0.252 0.000 1.128 37 D CA -1.011 52.913 54.000 -0.127 0.000 0.859 37 D CB 1.090 41.835 40.800 -0.092 0.000 1.169 37 D HN 0.122 nan 8.370 nan 0.000 0.481 38 P HA 0.083 nan 4.420 nan 0.000 0.257 38 P C -0.427 176.559 177.300 -0.524 0.000 1.325 38 P CA -0.182 62.604 63.100 -0.523 0.000 0.850 38 P CB -0.295 31.060 31.700 -0.576 0.000 1.324 39 F N -0.001 119.938 119.950 -0.018 0.000 2.394 39 F HA 0.269 4.795 4.527 -0.000 0.000 0.340 39 F C 1.875 177.653 175.800 -0.037 0.000 1.105 39 F CA -0.719 57.278 58.000 -0.004 0.000 1.124 39 F CB 1.237 40.257 39.000 0.033 0.000 1.145 39 F HN -0.300 nan 8.300 nan 0.000 0.505 40 L N 2.561 123.876 121.223 0.154 0.000 2.500 40 L HA 0.400 4.740 4.340 -0.000 0.000 0.219 40 L C -0.214 176.620 176.870 -0.061 0.000 1.057 40 L CA 0.234 55.092 54.840 0.030 0.000 0.854 40 L CB 0.575 42.637 42.059 0.005 0.000 1.078 40 L HN 0.549 nan 8.230 nan 0.000 0.480 41 L N -1.167 120.026 121.223 -0.050 0.000 2.653 41 L HA 0.507 4.847 4.340 -0.000 0.000 0.257 41 L C -2.241 174.569 176.870 -0.099 0.000 0.969 41 L CA -0.678 53.995 54.840 -0.280 0.000 0.869 41 L CB 2.860 44.402 42.059 -0.861 0.000 1.439 41 L HN -0.185 nan 8.230 nan 0.000 0.414 42 F N 3.018 122.765 119.950 -0.339 0.000 2.787 42 F HA 0.536 5.063 4.527 -0.000 0.000 0.340 42 F C -1.605 174.014 175.800 -0.302 0.000 1.232 42 F CA -0.602 57.239 58.000 -0.265 0.000 1.051 42 F CB 1.317 40.185 39.000 -0.220 0.000 1.330 42 F HN 0.380 nan 8.300 nan 0.000 0.522 43 D N 4.148 124.145 120.400 -0.672 0.000 2.375 43 D HA 0.183 4.823 4.640 -0.000 0.000 0.247 43 D C -0.929 175.057 176.300 -0.523 0.000 1.061 43 D CA -0.240 53.448 54.000 -0.521 0.000 0.834 43 D CB 2.250 42.886 40.800 -0.273 0.000 1.247 43 D HN 0.604 nan 8.370 nan 0.000 0.489 44 E N 2.874 122.815 120.200 -0.431 0.000 2.081 44 E HA 0.300 4.650 4.350 -0.000 0.000 0.281 44 E C -1.003 175.599 176.600 0.005 0.000 0.986 44 E CA -0.604 55.650 56.400 -0.243 0.000 0.796 44 E CB 0.394 30.061 29.700 -0.054 0.000 1.085 44 E HN 0.324 nan 8.360 nan 0.000 0.398 45 F N 1.801 121.768 119.950 0.028 0.000 2.507 45 F HA 0.854 5.381 4.527 0.000 0.000 0.327 45 F C -0.606 175.315 175.800 0.203 0.000 1.068 45 F CA -0.938 57.131 58.000 0.116 0.000 0.965 45 F CB 0.989 40.094 39.000 0.175 0.000 1.192 45 F HN 0.246 nan 8.300 nan 0.000 0.476 46 K N 1.102 121.702 120.400 0.333 0.000 2.553 46 K HA 0.794 5.114 4.320 -0.000 0.000 0.250 46 K C -0.944 175.774 176.600 0.195 0.000 0.953 46 K CA -0.472 55.923 56.287 0.179 0.000 0.800 46 K CB 1.119 33.596 32.500 -0.038 0.000 1.243 46 K HN 1.824 nan 8.250 nan 0.000 0.435 47 G N 0.076 108.993 108.800 0.194 0.000 2.655 47 G HA2 0.713 4.673 3.960 -0.000 0.000 0.296 47 G HA3 0.713 4.673 3.960 -0.000 0.000 0.296 47 G C -0.281 174.667 174.900 0.080 0.000 1.485 47 G CA 0.341 45.498 45.100 0.096 0.000 0.869 47 G HN 1.196 nan 8.290 nan 0.000 0.540 48 G N -0.475 108.340 108.800 0.024 0.000 3.013 48 G HA2 0.696 4.656 3.960 -0.000 0.000 0.278 48 G HA3 0.696 4.656 3.960 -0.000 0.000 0.278 48 G C -0.265 174.632 174.900 -0.004 0.000 1.353 48 G CA -1.033 44.081 45.100 0.022 0.000 1.043 48 G HN 0.700 nan 8.290 nan 0.000 0.523 49 R N 0.116 120.616 120.500 -0.000 0.000 2.738 49 R HA 0.232 4.572 4.340 -0.000 0.000 0.268 49 R C -1.511 174.775 176.300 -0.023 0.000 1.062 49 R CA -0.858 55.234 56.100 -0.013 0.000 1.158 49 R CB 0.574 30.872 30.300 -0.004 0.000 1.046 49 R HN 0.363 nan 8.270 nan 0.000 0.493 50 P HA 0.127 nan 4.420 nan 0.000 0.263 50 P C 0.124 177.391 177.300 -0.054 0.000 1.448 50 P CA -0.062 63.017 63.100 -0.034 0.000 0.983 50 P CB 0.630 32.312 31.700 -0.030 0.000 1.481 51 G N -0.189 108.566 108.800 -0.075 0.000 2.494 51 G HA2 0.564 4.524 3.960 -0.000 0.000 0.270 51 G HA3 0.564 4.524 3.960 -0.000 0.000 0.270 51 G C 0.152 174.947 174.900 -0.176 0.000 1.423 51 G CA 0.134 45.157 45.100 -0.128 0.000 1.055 51 G HN 0.491 nan 8.290 nan 0.000 0.536 52 G N -2.317 106.276 108.800 -0.346 0.000 2.260 52 G HA2 0.300 4.260 3.960 -0.000 0.000 0.250 52 G HA3 0.300 4.260 3.960 -0.000 0.000 0.250 52 G C -1.325 173.085 174.900 -0.816 0.000 1.340 52 G CA -0.561 44.216 45.100 -0.538 0.000 1.056 52 G HN 0.815 nan 8.290 nan 0.000 0.471 53 F N 2.764 122.693 119.950 -0.035 0.000 2.564 53 F HA 0.465 4.992 4.527 -0.000 0.000 0.361 53 F C -1.843 174.039 175.800 0.136 0.000 1.161 53 F CA -1.670 56.322 58.000 -0.013 0.000 1.198 53 F CB 1.770 40.721 39.000 -0.082 0.000 1.424 53 F HN 0.219 nan 8.300 nan 0.000 0.517 54 P HA 0.036 nan 4.420 nan 0.000 0.272 54 P C -0.521 176.959 177.300 0.299 0.000 1.240 54 P CA -0.355 62.857 63.100 0.185 0.000 0.791 54 P CB 0.753 32.496 31.700 0.071 0.000 0.978 55 D N 1.373 121.899 120.400 0.211 0.000 6.956 55 D HA -0.167 4.473 4.640 -0.000 0.000 0.144 55 D C 0.445 176.904 176.300 0.265 0.000 1.168 55 D CA 1.703 55.855 54.000 0.254 0.000 0.780 55 D CB -0.798 40.115 40.800 0.188 0.000 1.512 55 D HN 0.488 nan 8.370 nan 0.000 0.872 56 H N -0.070 119.103 119.070 0.171 0.000 3.046 56 H HA 0.604 5.160 4.556 -0.000 0.000 0.361 56 H C -3.425 171.789 175.328 -0.189 0.000 1.235 56 H CA -1.980 54.050 56.048 -0.029 0.000 1.146 56 H CB 1.863 31.586 29.762 -0.065 0.000 1.859 56 H HN 0.085 nan 8.280 nan 0.000 0.548 57 P HA 0.373 nan 4.420 nan 0.000 0.286 57 P C -0.875 176.047 177.300 -0.631 0.000 1.292 57 P CA -0.367 62.424 63.100 -0.516 0.000 0.842 57 P CB 2.291 33.440 31.700 -0.919 0.000 1.207 58 H N -0.264 118.709 119.070 -0.161 0.000 3.038 58 H HA 0.521 5.077 4.556 0.000 0.000 0.362 58 H C -0.570 174.655 175.328 -0.171 0.000 1.167 58 H CA -0.337 55.516 56.048 -0.325 0.000 1.197 58 H CB 2.633 31.987 29.762 -0.681 0.000 1.840 58 H HN 0.499 nan 8.280 nan 0.000 0.540 59 R N 0.246 120.734 120.500 -0.018 0.000 2.560 59 R HA 0.443 4.783 4.340 -0.000 0.000 0.267 59 R C 0.133 176.459 176.300 0.043 0.000 1.150 59 R CA 0.493 56.615 56.100 0.036 0.000 0.997 59 R CB 0.753 31.256 30.300 0.338 0.000 1.250 59 R HN 0.877 nan 8.270 nan 0.000 0.433 60 G N 2.559 111.310 108.800 -0.081 0.000 2.176 60 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.232 60 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.232 60 G C -0.434 174.549 174.900 0.139 0.000 0.986 60 G CA 0.376 45.515 45.100 0.065 0.000 0.643 60 G HN 0.805 nan 8.290 nan 0.000 0.522 61 F N -1.440 118.443 119.950 -0.112 0.000 3.090 61 F HA 0.860 5.387 4.527 -0.000 0.000 0.324 61 F C -0.578 175.085 175.800 -0.229 0.000 1.189 61 F CA -1.530 56.382 58.000 -0.145 0.000 0.907 61 F CB 0.543 39.460 39.000 -0.138 0.000 1.445 61 F HN 0.057 nan 8.300 nan 0.000 0.500 62 E N 0.169 120.367 120.200 -0.003 0.000 2.277 62 E HA 0.550 4.900 4.350 -0.000 0.000 0.266 62 E C -1.380 175.107 176.600 -0.188 0.000 0.901 62 E CA -1.194 55.086 56.400 -0.201 0.000 0.782 62 E CB 2.385 32.032 29.700 -0.088 0.000 1.228 62 E HN 0.719 nan 8.360 nan 0.000 0.424 63 T N -1.804 112.531 114.554 -0.365 0.000 2.829 63 T HA 0.546 4.896 4.350 -0.000 0.000 0.280 63 T C -0.496 174.062 174.700 -0.236 0.000 0.999 63 T CA -0.763 61.182 62.100 -0.258 0.000 0.983 63 T CB 1.076 69.713 68.868 -0.385 0.000 0.968 63 T HN 0.158 nan 8.240 nan 0.000 0.446 64 V N 3.100 122.921 119.914 -0.155 0.000 2.407 64 V HA 0.521 4.641 4.120 -0.000 0.000 0.291 64 V C -0.068 176.086 176.094 0.101 0.000 1.018 64 V CA -0.761 61.416 62.300 -0.205 0.000 0.842 64 V CB 1.517 33.025 31.823 -0.526 0.000 0.996 64 V HN 1.087 nan 8.190 nan 0.000 0.426 65 S N 4.485 120.278 115.700 0.155 0.000 2.451 65 S HA 0.686 5.156 4.470 -0.000 0.000 0.301 65 S C -1.120 173.667 174.600 0.312 0.000 1.116 65 S CA -0.443 57.911 58.200 0.256 0.000 1.093 65 S CB 1.075 64.410 63.200 0.225 0.000 1.017 65 S HN 0.659 nan 8.310 nan 0.000 0.482 66 Y N 3.049 123.441 120.300 0.153 0.000 2.346 66 Y HA 0.580 5.130 4.550 -0.000 0.000 0.332 66 Y C -1.411 174.507 175.900 0.031 0.000 0.985 66 Y CA -1.162 56.981 58.100 0.073 0.000 1.112 66 Y CB 0.734 39.206 38.460 0.020 0.000 1.170 66 Y HN 0.532 nan 8.280 nan 0.000 0.447 67 L N 6.436 127.427 121.223 -0.387 0.000 2.312 67 L HA 0.549 4.889 4.340 -0.000 0.000 0.281 67 L C -0.823 175.738 176.870 -0.516 0.000 1.070 67 L CA -0.103 54.533 54.840 -0.339 0.000 0.805 67 L CB 0.884 42.859 42.059 -0.139 0.000 1.174 67 L HN 0.719 nan 8.230 nan 0.000 0.434 68 L N 1.884 122.888 121.223 -0.366 0.000 2.492 68 L HA 0.488 4.827 4.340 -0.000 0.000 0.263 68 L C 0.191 176.987 176.870 -0.124 0.000 1.062 68 L CA -1.298 53.381 54.840 -0.268 0.000 0.817 68 L CB 0.417 42.268 42.059 -0.347 0.000 1.441 68 L HN 0.438 nan 8.230 nan 0.000 0.493 69 E N 0.994 121.176 120.200 -0.030 0.000 2.442 69 E HA 0.375 4.725 4.350 -0.000 0.000 0.262 69 E C 0.252 176.892 176.600 0.067 0.000 1.004 69 E CA 0.681 57.093 56.400 0.021 0.000 0.928 69 E CB 0.560 30.288 29.700 0.047 0.000 0.937 69 E HN 0.730 nan 8.360 nan 0.000 0.446 70 G N 1.137 109.967 108.800 0.049 0.000 2.278 70 G HA2 0.190 4.150 3.960 -0.000 0.000 0.265 70 G HA3 0.190 4.150 3.960 -0.000 0.000 0.265 70 G C 0.090 175.020 174.900 0.050 0.000 1.329 70 G CA -0.428 44.709 45.100 0.063 0.000 1.017 70 G HN 0.666 nan 8.290 nan 0.000 0.472 71 G N -0.421 108.416 108.800 0.062 0.000 2.684 71 G HA2 0.527 4.487 3.960 -0.000 0.000 0.255 71 G HA3 0.527 4.487 3.960 -0.000 0.000 0.255 71 G C 0.489 175.430 174.900 0.069 0.000 1.219 71 G CA 1.097 46.233 45.100 0.060 0.000 0.901 71 G HN 1.249 nan 8.290 nan 0.000 0.548 75 H N 0.506 119.598 119.070 0.037 0.000 2.768 75 H HA 0.864 5.420 4.556 -0.000 0.000 0.371 75 H C -1.124 174.232 175.328 0.048 0.000 1.151 75 H CA -0.458 55.615 56.048 0.041 0.000 1.165 75 H CB 2.390 32.193 29.762 0.069 0.000 1.722 75 H HN 0.781 nan 8.280 nan 0.000 0.543 76 E N 2.572 122.921 120.200 0.247 0.000 2.343 76 E HA 0.135 4.485 4.350 -0.000 0.000 0.288 76 E C -1.693 175.149 176.600 0.404 0.000 0.907 76 E CA -0.587 55.976 56.400 0.271 0.000 0.792 76 E CB 2.047 31.903 29.700 0.261 0.000 1.275 76 E HN 0.808 nan 8.360 nan 0.000 0.402 77 D N 2.835 123.422 120.400 0.313 0.000 2.494 77 D HA 0.135 4.775 4.640 -0.000 0.000 0.259 77 D C 0.981 177.096 176.300 -0.309 0.000 1.109 77 D CA -0.762 53.296 54.000 0.097 0.000 1.040 77 D CB 0.084 41.033 40.800 0.249 0.000 1.175 77 D HN 0.518 nan 8.370 nan 0.000 0.584 78 F N -1.940 117.318 119.950 -1.152 0.000 2.771 78 F HA 0.169 4.696 4.527 -0.000 0.000 0.299 78 F C 0.588 176.026 175.800 -0.603 0.000 1.177 78 F CA -0.803 56.209 58.000 -1.646 0.000 1.450 78 F CB -0.271 37.919 39.000 -1.349 0.000 1.114 78 F HN 0.067 nan 8.300 nan 0.000 0.587 79 C N 1.576 120.842 119.300 -0.057 0.000 3.038 79 C HA 0.509 4.969 4.460 -0.000 0.000 0.279 79 C C 1.913 176.930 174.990 0.044 0.000 1.276 79 C CA 0.358 59.324 59.018 -0.087 0.000 1.697 79 C CB -0.538 27.180 27.740 -0.037 0.000 2.032 79 C HN 0.906 nan 8.230 nan 0.000 0.636 80 G N 0.772 109.639 108.800 0.112 0.000 2.157 80 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.248 80 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.248 80 G C -0.047 174.936 174.900 0.138 0.000 0.979 80 G CA 0.404 45.593 45.100 0.148 0.000 0.650 80 G HN 0.686 nan 8.290 nan 0.000 0.529 81 H N 1.594 120.697 119.070 0.055 0.000 2.722 81 H HA 0.603 5.159 4.556 -0.000 0.000 0.328 81 H C 0.809 176.147 175.328 0.018 0.000 1.067 81 H CA 1.218 57.259 56.048 -0.013 0.000 1.447 81 H CB 0.746 30.427 29.762 -0.136 0.000 1.469 81 H HN 0.509 nan 8.280 nan 0.000 0.544 82 T N 1.615 115.836 114.554 -0.555 0.000 2.804 82 T HA 0.830 5.180 4.350 -0.000 0.000 0.290 82 T C 0.011 174.299 174.700 -0.686 0.000 1.099 82 T CA -0.407 61.414 62.100 -0.466 0.000 1.011 82 T CB 1.795 70.526 68.868 -0.228 0.000 1.291 82 T HN 0.971 nan 8.240 nan 0.000 0.523 83 G N -0.252 108.065 108.800 -0.805 0.000 2.325 83 G HA2 0.485 4.445 3.960 -0.000 0.000 0.297 83 G HA3 0.485 4.445 3.960 -0.000 0.000 0.297 83 G C -1.904 172.643 174.900 -0.587 0.000 1.448 83 G CA -0.777 43.939 45.100 -0.640 0.000 0.838 83 G HN 0.822 nan 8.290 nan 0.000 0.579 87 P HA 0.018 nan 4.420 nan 0.000 0.259 87 P C 0.843 178.066 177.300 -0.128 0.000 1.155 87 P CA 1.733 64.776 63.100 -0.095 0.000 0.759 87 P CB -0.037 31.631 31.700 -0.054 0.000 0.753 88 G N 1.941 110.579 108.800 -0.270 0.000 2.199 88 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.254 88 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.254 88 G C 0.061 174.876 174.900 -0.142 0.000 0.982 88 G CA -0.218 44.730 45.100 -0.254 0.000 0.632 88 G HN 0.491 nan 8.290 nan 0.000 0.529 89 D N -0.164 120.171 120.400 -0.110 0.000 2.329 89 D HA 0.630 5.270 4.640 -0.000 0.000 0.246 89 D C 0.235 176.603 176.300 0.112 0.000 1.111 89 D CA 0.009 54.029 54.000 0.033 0.000 0.941 89 D CB 1.893 42.729 40.800 0.060 0.000 1.169 89 D HN 0.384 nan 8.370 nan 0.000 0.441 90 L N 0.596 121.941 121.223 0.204 0.000 2.401 90 L HA 0.366 4.706 4.340 -0.000 0.000 0.266 90 L C -1.344 175.675 176.870 0.249 0.000 0.991 90 L CA -0.432 54.577 54.840 0.282 0.000 0.818 90 L CB 1.970 44.211 42.059 0.304 0.000 1.321 90 L HN 0.286 nan 8.230 nan 0.000 0.413 91 Q N 4.534 124.486 119.800 0.254 0.000 2.337 91 Q HA 0.241 4.581 4.340 -0.000 0.000 0.264 91 Q C -1.883 174.274 176.000 0.262 0.000 1.007 91 Q CA -0.547 55.400 55.803 0.240 0.000 0.727 91 Q CB 1.184 30.009 28.738 0.144 0.000 1.256 91 Q HN 0.783 nan 8.270 nan 0.000 0.467 95 A N 2.049 124.594 122.820 -0.458 0.000 1.929 95 A HA 0.516 4.835 4.320 -0.000 0.000 0.216 95 A C 1.958 179.329 177.584 -0.356 0.000 1.176 95 A CA 1.881 53.625 52.037 -0.487 0.000 0.628 95 A CB -1.148 17.447 19.000 -0.676 0.000 0.816 95 A HN 1.941 nan 8.150 nan 0.000 0.444 96 G N 0.536 109.157 108.800 -0.298 0.000 2.634 96 G HA2 -0.467 3.493 3.960 -0.000 0.000 0.309 96 G HA3 -0.467 3.493 3.960 -0.000 0.000 0.309 96 G C 1.101 175.876 174.900 -0.209 0.000 1.265 96 G CA 1.571 46.550 45.100 -0.203 0.000 0.998 96 G HN 1.152 nan 8.290 nan 0.000 0.551 97 R N 1.479 121.860 120.500 -0.198 0.000 2.293 97 R HA 0.313 4.652 4.340 -0.000 0.000 0.219 97 R C 1.103 177.143 176.300 -0.433 0.000 1.091 97 R CA 1.637 57.595 56.100 -0.236 0.000 1.004 97 R CB -0.442 29.741 30.300 -0.194 0.000 0.865 97 R HN 2.231 nan 8.270 nan 0.000 0.469 98 G N 0.354 108.892 108.800 -0.436 0.000 2.282 98 G HA2 0.342 4.302 3.960 -0.000 0.000 0.274 98 G HA3 0.342 4.302 3.960 -0.000 0.000 0.274 98 G C -1.491 173.181 174.900 -0.381 0.000 1.718 98 G CA -0.908 43.784 45.100 -0.680 0.000 0.927 98 G HN 0.095 nan 8.290 nan 0.000 0.733 99 I N 1.268 121.661 120.570 -0.295 0.000 2.692 99 I HA 0.533 4.703 4.170 -0.000 0.000 0.293 99 I C -1.231 174.545 176.117 -0.569 0.000 1.200 99 I CA -1.001 60.021 61.300 -0.462 0.000 1.036 99 I CB 2.384 40.118 38.000 -0.442 0.000 1.258 99 I HN 0.518 nan 8.210 nan 0.000 0.421 100 L N 7.650 128.175 121.223 -1.163 0.000 2.372 100 L HA 0.631 4.971 4.340 -0.000 0.000 0.274 100 L C -0.849 175.694 176.870 -0.544 0.000 0.988 100 L CA 0.258 54.656 54.840 -0.737 0.000 0.833 100 L CB 0.838 42.466 42.059 -0.718 0.000 1.236 100 L HN 0.756 nan 8.230 nan 0.000 0.410 101 H N 2.965 121.847 119.070 -0.314 0.000 2.918 101 H HA 0.971 5.527 4.556 -0.000 0.000 0.303 101 H C -1.740 173.590 175.328 0.003 0.000 1.380 101 H CA -1.147 54.862 56.048 -0.064 0.000 1.134 101 H CB 1.613 31.360 29.762 -0.025 0.000 1.842 101 H HN 0.744 nan 8.280 nan 0.000 0.533 102 A N 0.830 123.716 122.820 0.110 0.000 2.414 102 A HA 0.581 4.901 4.320 -0.000 0.000 0.306 102 A C -1.004 176.566 177.584 -0.022 0.000 1.054 102 A CA -0.670 51.398 52.037 0.052 0.000 0.724 102 A CB 1.974 21.079 19.000 0.175 0.000 1.267 102 A HN 0.782 nan 8.150 nan 0.000 0.418 106 C N -0.693 118.642 119.300 0.058 0.000 3.226 106 C HA 0.714 5.174 4.460 -0.000 0.000 0.258 106 C C 0.386 175.391 174.990 0.026 0.000 1.688 106 C CA 0.188 59.226 59.018 0.033 0.000 1.774 106 C CB -1.102 26.652 27.740 0.024 0.000 3.167 106 C HN 0.671 nan 8.230 nan 0.000 0.509 107 S N -0.726 114.993 115.700 0.032 0.000 2.720 107 S HA 0.541 5.011 4.470 -0.000 0.000 0.287 107 S C 0.406 175.020 174.600 0.023 0.000 1.168 107 S CA -0.316 57.899 58.200 0.025 0.000 0.832 107 S CB 1.063 64.279 63.200 0.028 0.000 1.166 107 S HN 0.116 nan 8.310 nan 0.000 0.493 108 E N 0.958 121.168 120.200 0.018 0.000 2.077 108 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 108 E C 0.611 177.222 176.600 0.018 0.000 0.989 108 E CA 1.144 57.553 56.400 0.014 0.000 0.800 108 E CB -0.261 29.445 29.700 0.011 0.000 0.746 108 E HN 0.793 nan 8.360 nan 0.000 0.452 109 E N 1.265 121.479 120.200 0.023 0.000 2.313 109 E HA 0.179 4.529 4.350 -0.000 0.000 0.272 109 E C -2.473 174.150 176.600 0.039 0.000 1.038 109 E CA -2.335 54.081 56.400 0.027 0.000 0.863 109 E CB 1.165 30.882 29.700 0.028 0.000 1.060 109 E HN -0.213 nan 8.360 nan 0.000 0.402 110 P HA 0.070 nan 4.420 nan 0.000 0.271 110 P C -1.388 175.965 177.300 0.089 0.000 1.216 110 P CA -0.009 63.125 63.100 0.057 0.000 0.776 110 P CB 1.127 32.848 31.700 0.035 0.000 0.881 111 A N 2.719 125.623 122.820 0.140 0.000 2.354 111 A HA 0.276 4.596 4.320 -0.000 0.000 0.269 111 A C -0.464 177.231 177.584 0.184 0.000 1.109 111 A CA -0.057 52.087 52.037 0.179 0.000 0.800 111 A CB -0.172 18.991 19.000 0.273 0.000 1.045 111 A HN 0.717 nan 8.150 nan 0.000 0.489 112 H N 1.041 120.073 119.070 -0.063 0.000 2.800 112 H HA 0.545 5.101 4.556 -0.000 0.000 0.322 112 H C 0.107 175.179 175.328 -0.427 0.000 0.979 112 H CA -0.111 55.810 56.048 -0.212 0.000 1.277 112 H CB 0.981 30.684 29.762 -0.097 0.000 1.484 112 H HN 0.908 nan 8.280 nan 0.000 0.512 113 G N 3.744 111.950 108.800 -0.990 0.000 2.827 113 G HA2 0.512 4.472 3.960 -0.000 0.000 0.296 113 G HA3 0.512 4.472 3.960 -0.000 0.000 0.296 113 G C -1.794 172.523 174.900 -0.973 0.000 1.362 113 G CA -0.847 43.629 45.100 -1.040 0.000 0.809 113 G HN 0.507 nan 8.290 nan 0.000 0.522 114 L N -0.182 120.842 121.223 -0.331 0.000 2.408 114 L HA 0.641 4.981 4.340 -0.000 0.000 0.268 114 L C -0.597 176.395 176.870 0.204 0.000 0.986 114 L CA -0.664 54.112 54.840 -0.106 0.000 0.820 114 L CB 2.562 44.672 42.059 0.085 0.000 1.303 114 L HN 0.578 nan 8.230 nan 0.000 0.411 115 Q N 2.802 122.664 119.800 0.103 0.000 2.304 115 Q HA 0.617 4.957 4.340 -0.000 0.000 0.270 115 Q C -1.899 174.223 176.000 0.204 0.000 1.035 115 Q CA -0.737 55.192 55.803 0.209 0.000 0.781 115 Q CB 2.660 31.492 28.738 0.156 0.000 1.261 115 Q HN 0.563 nan 8.270 nan 0.000 0.444 116 L N 3.967 125.409 121.223 0.364 0.000 2.341 116 L HA 0.644 4.984 4.340 -0.000 0.000 0.278 116 L C -1.915 175.214 176.870 0.430 0.000 1.005 116 L CA -0.144 54.935 54.840 0.399 0.000 0.818 116 L CB 1.072 43.266 42.059 0.224 0.000 1.259 116 L HN 0.630 nan 8.230 nan 0.000 0.418 117 W N 5.584 126.926 121.300 0.071 0.000 2.314 117 W HA 0.577 5.237 4.660 -0.000 0.000 0.310 117 W C -0.821 175.749 176.519 0.084 0.000 1.075 117 W CA -0.985 56.385 57.345 0.041 0.000 1.253 117 W CB 1.438 30.821 29.460 -0.128 0.000 1.238 117 W HN 0.171 nan 8.180 nan 0.000 0.440 118 V N 4.740 124.814 119.914 0.266 0.000 2.370 118 V HA 0.196 4.316 4.120 -0.000 0.000 0.283 118 V C 0.317 176.489 176.094 0.129 0.000 1.023 118 V CA -1.079 61.332 62.300 0.186 0.000 0.857 118 V CB 1.049 32.966 31.823 0.158 0.000 0.985 118 V HN 0.377 nan 8.190 nan 0.000 0.443 119 N N 3.803 122.522 118.700 0.033 0.000 2.482 119 N HA 0.404 5.144 4.740 -0.000 0.000 0.260 119 N C -0.802 174.716 175.510 0.014 0.000 1.236 119 N CA -0.003 53.072 53.050 0.041 0.000 0.938 119 N CB 0.738 39.206 38.487 -0.032 0.000 1.128 119 N HN 0.608 nan 8.380 nan 0.000 0.448 120 L N 1.840 123.090 121.223 0.044 0.000 2.330 120 L HA 0.512 4.852 4.340 -0.000 0.000 0.271 120 L C 0.888 177.754 176.870 -0.008 0.000 1.013 120 L CA -1.127 53.717 54.840 0.006 0.000 0.816 120 L CB 1.502 43.568 42.059 0.011 0.000 1.287 120 L HN 0.607 nan 8.230 nan 0.000 0.435 121 R N 0.210 120.695 120.500 -0.025 0.000 2.774 121 R HA 0.105 4.445 4.340 -0.000 0.000 0.269 121 R C 0.973 177.268 176.300 -0.008 0.000 1.068 121 R CA -0.007 56.080 56.100 -0.023 0.000 1.180 121 R CB 0.443 30.727 30.300 -0.026 0.000 1.077 121 R HN 0.656 nan 8.270 nan 0.000 0.513 122 S N 0.639 116.336 115.700 -0.006 0.000 2.365 122 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 122 S C 1.856 176.454 174.600 -0.003 0.000 1.039 122 S CA 1.959 60.158 58.200 -0.001 0.000 1.033 122 S CB -0.483 62.717 63.200 -0.001 0.000 0.887 122 S HN 0.811 nan 8.310 nan 0.000 0.447 123 S N 0.209 115.907 115.700 -0.004 0.000 2.507 123 S HA 0.051 4.521 4.470 -0.000 0.000 0.235 123 S C 1.149 175.745 174.600 -0.006 0.000 0.988 123 S CA 0.837 59.034 58.200 -0.005 0.000 0.944 123 S CB -0.391 62.809 63.200 -0.001 0.000 0.762 123 S HN 0.736 nan 8.310 nan 0.000 0.526 124 E N 0.291 120.486 120.200 -0.008 0.000 2.538 124 E HA 0.236 4.586 4.350 -0.000 0.000 0.207 124 E C 0.118 176.705 176.600 -0.023 0.000 1.002 124 E CA -0.300 56.093 56.400 -0.012 0.000 0.952 124 E CB 0.493 30.189 29.700 -0.007 0.000 1.031 124 E HN 0.489 nan 8.360 nan 0.000 0.476 128 E N 1.764 121.919 120.200 -0.074 0.000 2.392 128 E HA 0.488 4.838 4.350 -0.000 0.000 0.264 128 E C -2.564 173.974 176.600 -0.103 0.000 1.024 128 E CA -1.415 54.934 56.400 -0.085 0.000 0.903 128 E CB 0.517 30.179 29.700 -0.062 0.000 0.963 128 E HN 0.596 nan 8.360 nan 0.000 0.432 129 P HA -0.072 nan 4.420 nan 0.000 0.267 129 P C -1.040 176.154 177.300 -0.178 0.000 1.200 129 P CA 0.264 63.245 63.100 -0.198 0.000 0.772 129 P CB 0.500 32.080 31.700 -0.201 0.000 0.855 130 Q N 1.730 121.380 119.800 -0.251 0.000 2.345 130 Q HA 0.388 4.728 4.340 -0.000 0.000 0.275 130 Q C -1.783 174.061 176.000 -0.260 0.000 1.063 130 Q CA -0.683 55.028 55.803 -0.154 0.000 0.819 130 Q CB 1.296 30.014 28.738 -0.033 0.000 1.356 130 Q HN 0.345 nan 8.270 nan 0.000 0.418 131 Y N 1.319 121.592 120.300 -0.044 0.000 2.364 131 Y HA 0.357 4.907 4.550 -0.000 0.000 0.340 131 Y C -0.480 175.449 175.900 0.048 0.000 0.975 131 Y CA -0.446 57.643 58.100 -0.018 0.000 1.089 131 Y CB 2.239 40.610 38.460 -0.147 0.000 1.192 131 Y HN 0.445 nan 8.280 nan 0.000 0.454 132 Q N 3.428 123.396 119.800 0.280 0.000 2.394 132 Q HA 0.349 4.689 4.340 -0.000 0.000 0.261 132 Q C -1.321 174.835 176.000 0.260 0.000 1.023 132 Q CA -0.542 55.395 55.803 0.224 0.000 0.720 132 Q CB 1.840 30.685 28.738 0.179 0.000 1.241 132 Q HN 0.653 nan 8.270 nan 0.000 0.483 133 E N 3.039 123.374 120.200 0.225 0.000 2.187 133 E HA 0.552 4.902 4.350 -0.000 0.000 0.268 133 E C -0.990 175.711 176.600 0.168 0.000 0.896 133 E CA -0.519 56.012 56.400 0.219 0.000 0.766 133 E CB 2.062 31.905 29.700 0.238 0.000 1.142 133 E HN 0.348 nan 8.360 nan 0.000 0.408 134 L N 2.688 124.008 121.223 0.163 0.000 2.385 134 L HA 0.459 4.799 4.340 -0.000 0.000 0.273 134 L C -0.101 176.840 176.870 0.117 0.000 0.990 134 L CA -0.949 53.966 54.840 0.125 0.000 0.821 134 L CB 1.835 43.962 42.059 0.112 0.000 1.279 134 L HN 0.312 nan 8.230 nan 0.000 0.412 135 K N 0.517 120.971 120.400 0.090 0.000 2.168 135 K HA 0.159 4.479 4.320 -0.000 0.000 0.258 135 K C 0.980 177.619 176.600 0.065 0.000 1.010 135 K CA -0.199 56.131 56.287 0.073 0.000 0.929 135 K CB 1.515 34.049 32.500 0.056 0.000 0.998 135 K HN 0.573 nan 8.250 nan 0.000 0.479 136 S N 1.816 117.546 115.700 0.050 0.000 2.380 136 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 136 S C 1.460 176.083 174.600 0.037 0.000 1.043 136 S CA 1.946 60.173 58.200 0.044 0.000 1.038 136 S CB -0.203 63.006 63.200 0.015 0.000 0.872 136 S HN 0.671 nan 8.310 nan 0.000 0.456 137 E N 0.830 121.047 120.200 0.029 0.000 2.333 137 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 137 E C 1.468 178.083 176.600 0.024 0.000 1.007 137 E CA 1.057 57.470 56.400 0.022 0.000 0.845 137 E CB -0.553 29.159 29.700 0.019 0.000 0.766 137 E HN 0.729 nan 8.360 nan 0.000 0.507 138 E N 0.407 120.627 120.200 0.034 0.000 2.400 138 E HA 0.171 4.521 4.350 -0.000 0.000 0.195 138 E C 0.455 177.072 176.600 0.029 0.000 1.012 138 E CA -0.126 56.293 56.400 0.032 0.000 0.875 138 E CB 0.317 30.043 29.700 0.043 0.000 0.859 138 E HN 0.233 nan 8.360 nan 0.000 0.498 139 I N 3.155 123.747 120.570 0.036 0.000 2.352 139 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 139 I C -2.300 173.819 176.117 0.003 0.000 1.036 139 I CA -2.367 58.948 61.300 0.026 0.000 1.336 139 I CB 0.729 38.764 38.000 0.059 0.000 1.407 139 I HN -0.288 nan 8.210 nan 0.000 0.497 140 P HA 0.072 nan 4.420 nan 0.000 0.267 140 P C -0.904 176.369 177.300 -0.045 0.000 1.205 140 P CA -0.068 63.016 63.100 -0.026 0.000 0.765 140 P CB 0.325 32.007 31.700 -0.031 0.000 0.828 141 K N 3.927 124.303 120.400 -0.040 0.000 3.022 141 K HA 0.244 4.564 4.320 -0.000 0.000 0.178 141 K C -2.228 174.341 176.600 -0.052 0.000 1.089 141 K CA -1.445 54.808 56.287 -0.057 0.000 0.916 141 K CB 0.632 33.107 32.500 -0.041 0.000 1.159 141 K HN 0.431 nan 8.250 nan 0.000 0.592 142 P HA -0.032 nan 4.420 nan 0.000 0.268 142 P C -0.429 176.851 177.300 -0.034 0.000 1.205 142 P CA 0.132 63.212 63.100 -0.034 0.000 0.771 142 P CB 1.213 32.898 31.700 -0.026 0.000 0.858 143 S N 1.196 116.889 115.700 -0.012 0.000 2.570 143 S HA 0.778 5.248 4.470 -0.000 0.000 0.286 143 S C -0.910 173.701 174.600 0.019 0.000 1.099 143 S CA -0.834 57.365 58.200 -0.002 0.000 0.913 143 S CB 2.677 65.873 63.200 -0.008 0.000 1.085 143 S HN 0.626 nan 8.310 nan 0.000 0.480 144 K N 0.717 121.138 120.400 0.035 0.000 2.584 144 K HA 0.218 4.538 4.320 -0.000 0.000 0.260 144 K C -1.699 174.935 176.600 0.057 0.000 0.949 144 K CA -0.327 55.987 56.287 0.046 0.000 0.888 144 K CB 0.896 33.433 32.500 0.062 0.000 1.330 144 K HN 0.735 nan 8.250 nan 0.000 0.432 145 D N 3.376 123.803 120.400 0.044 0.000 2.735 145 D HA -0.202 4.438 4.640 -0.000 0.000 0.235 145 D C 0.700 177.029 176.300 0.048 0.000 1.175 145 D CA 2.113 56.139 54.000 0.044 0.000 0.683 145 D CB -1.097 39.733 40.800 0.050 0.000 1.008 145 D HN 1.128 nan 8.370 nan 0.000 0.416 146 G N -1.941 106.882 108.800 0.038 0.000 2.184 146 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.264 146 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.264 146 G C 0.371 175.298 174.900 0.047 0.000 0.975 146 G CA 0.339 45.461 45.100 0.038 0.000 0.642 146 G HN 0.631 nan 8.290 nan 0.000 0.536 147 V N 1.459 121.408 119.914 0.057 0.000 2.370 147 V HA 0.680 4.800 4.120 -0.000 0.000 0.283 147 V C 0.223 176.337 176.094 0.033 0.000 1.023 147 V CA -0.053 62.286 62.300 0.066 0.000 0.857 147 V CB 1.681 33.564 31.823 0.099 0.000 0.985 147 V HN 0.260 nan 8.190 nan 0.000 0.443 148 T N 4.420 118.979 114.554 0.008 0.000 2.824 148 T HA 0.599 4.949 4.350 -0.000 0.000 0.282 148 T C -0.851 173.777 174.700 -0.120 0.000 0.993 148 T CA -0.415 61.656 62.100 -0.049 0.000 0.967 148 T CB 1.806 70.638 68.868 -0.061 0.000 0.960 148 T HN 0.478 nan 8.240 nan 0.000 0.441 149 V N 2.737 122.529 119.914 -0.202 0.000 2.569 149 V HA 0.778 4.898 4.120 -0.000 0.000 0.301 149 V C -0.757 175.154 176.094 -0.306 0.000 1.044 149 V CA -0.788 61.257 62.300 -0.424 0.000 0.874 149 V CB 1.379 32.764 31.823 -0.729 0.000 1.002 149 V HN 1.082 nan 8.190 nan 0.000 0.424 150 A N 6.323 128.969 122.820 -0.289 0.000 2.310 150 A HA 0.619 4.938 4.320 -0.000 0.000 0.300 150 A C -0.198 177.232 177.584 -0.257 0.000 1.269 150 A CA -0.326 51.595 52.037 -0.193 0.000 0.909 150 A CB 0.607 19.548 19.000 -0.098 0.000 1.144 150 A HN 1.108 nan 8.150 nan 0.000 0.540 151 V N 6.071 125.872 119.914 -0.189 0.000 2.326 151 V HA 0.024 4.144 4.120 -0.000 0.000 0.249 151 V C 1.253 177.262 176.094 -0.142 0.000 1.114 151 V CA 0.277 62.481 62.300 -0.160 0.000 1.028 151 V CB -0.778 30.985 31.823 -0.101 0.000 1.170 151 V HN 0.911 nan 8.190 nan 0.000 0.494 152 I N 2.517 122.959 120.570 -0.214 0.000 2.233 152 I HA -0.037 4.133 4.170 -0.000 0.000 0.243 152 I C 1.161 177.251 176.117 -0.044 0.000 1.093 152 I CA 1.178 62.350 61.300 -0.213 0.000 1.380 152 I CB 0.175 37.811 38.000 -0.607 0.000 1.067 152 I HN 0.750 nan 8.210 nan 0.000 0.413 153 S N -0.495 115.225 115.700 0.034 0.000 2.546 153 S HA 0.744 5.214 4.470 -0.000 0.000 0.274 153 S C -0.215 174.428 174.600 0.071 0.000 1.121 153 S CA -0.148 58.060 58.200 0.014 0.000 0.887 153 S CB 2.057 65.316 63.200 0.098 0.000 1.094 153 S HN 0.654 nan 8.310 nan 0.000 0.474 154 G N 1.251 110.078 108.800 0.045 0.000 2.499 154 G HA2 0.023 3.983 3.960 -0.000 0.000 0.232 154 G HA3 0.023 3.983 3.960 -0.000 0.000 0.232 154 G C -0.689 174.231 174.900 0.034 0.000 1.251 154 G CA 0.083 45.232 45.100 0.081 0.000 0.917 154 G HN 1.194 nan 8.290 nan 0.000 0.580 155 E N -0.355 119.865 120.200 0.035 0.000 2.308 155 E HA 0.644 4.994 4.350 -0.000 0.000 0.275 155 E C -0.596 176.022 176.600 0.030 0.000 0.890 155 E CA -0.355 56.055 56.400 0.017 0.000 0.754 155 E CB 1.658 31.365 29.700 0.012 0.000 1.207 155 E HN 1.862 nan 8.360 nan 0.000 0.426 156 A N 3.089 125.920 122.820 0.019 0.000 2.547 156 A HA 0.539 4.859 4.320 -0.000 0.000 0.297 156 A C -0.717 176.896 177.584 0.048 0.000 1.056 156 A CA -0.525 51.544 52.037 0.053 0.000 0.688 156 A CB 1.059 20.048 19.000 -0.019 0.000 1.282 156 A HN 0.700 nan 8.150 nan 0.000 0.400 157 L N 0.664 121.954 121.223 0.112 0.000 3.843 157 L HA -0.202 4.138 4.340 -0.000 0.000 0.411 157 L C 1.574 178.473 176.870 0.047 0.000 1.205 157 L CA 2.253 57.147 54.840 0.090 0.000 0.945 157 L CB -1.626 40.470 42.059 0.061 0.000 1.929 157 L HN 2.622 nan 8.230 nan 0.000 0.934 158 G N -1.386 107.438 108.800 0.041 0.000 2.189 158 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.267 158 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.267 158 G C 0.484 175.391 174.900 0.012 0.000 0.975 158 G CA 0.366 45.479 45.100 0.023 0.000 0.644 158 G HN 0.496 nan 8.290 nan 0.000 0.537 159 I N 0.767 121.341 120.570 0.007 0.000 2.339 159 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 159 I C 0.337 176.449 176.117 -0.007 0.000 0.994 159 I CA -0.680 60.617 61.300 -0.004 0.000 1.191 159 I CB 1.516 39.509 38.000 -0.012 0.000 1.343 159 I HN -0.078 nan 8.210 nan 0.000 0.458 160 K N 4.096 124.493 120.400 -0.006 0.000 2.172 160 K HA 0.310 4.630 4.320 -0.000 0.000 0.276 160 K C 0.032 176.623 176.600 -0.014 0.000 1.013 160 K CA -0.303 55.980 56.287 -0.006 0.000 0.913 160 K CB 1.721 34.220 32.500 -0.002 0.000 1.055 160 K HN 0.575 nan 8.250 nan 0.000 0.461 161 S N 1.704 117.391 115.700 -0.022 0.000 2.603 161 S HA 0.085 4.554 4.470 -0.000 0.000 0.268 161 S C 0.639 175.218 174.600 -0.035 0.000 1.317 161 S CA -0.190 57.989 58.200 -0.035 0.000 1.012 161 S CB 0.642 63.809 63.200 -0.055 0.000 0.926 161 S HN 0.569 nan 8.310 nan 0.000 0.539 162 K N 1.540 121.920 120.400 -0.034 0.000 2.374 162 K HA 0.197 4.517 4.320 -0.000 0.000 0.196 162 K C -0.236 176.337 176.600 -0.045 0.000 1.023 162 K CA -0.031 56.240 56.287 -0.026 0.000 1.103 162 K CB 0.313 32.806 32.500 -0.011 0.000 0.848 162 K HN 0.408 nan 8.250 nan 0.000 0.528 163 V N 2.448 122.300 119.914 -0.104 0.000 2.585 163 V HA -0.117 4.003 4.120 -0.000 0.000 0.296 163 V C -0.224 175.732 176.094 -0.231 0.000 1.035 163 V CA -0.131 62.040 62.300 -0.214 0.000 1.084 163 V CB -0.240 31.334 31.823 -0.415 0.000 0.953 163 V HN 0.143 nan 8.190 nan 0.000 0.483 164 Y N 5.122 125.231 120.300 -0.319 0.000 2.350 164 Y HA 0.481 5.031 4.550 -0.000 0.000 0.340 164 Y C 0.617 176.298 175.900 -0.366 0.000 1.006 164 Y CA -1.109 56.838 58.100 -0.254 0.000 1.166 164 Y CB 1.088 39.461 38.460 -0.147 0.000 1.168 164 Y HN 0.721 nan 8.280 nan 0.000 0.502 165 T N 4.197 118.321 114.554 -0.717 0.000 2.874 165 T HA 0.389 4.739 4.350 -0.000 0.000 0.321 165 T C 0.729 175.046 174.700 -0.638 0.000 1.075 165 T CA -0.880 60.841 62.100 -0.633 0.000 0.966 165 T CB 0.797 69.474 68.868 -0.318 0.000 1.001 165 T HN 0.845 nan 8.240 nan 0.000 0.476 166 R N 1.497 121.559 120.500 -0.730 0.000 2.139 166 R HA -0.035 4.305 4.340 -0.000 0.000 0.243 166 R C 0.467 176.652 176.300 -0.191 0.000 1.145 166 R CA 0.972 56.814 56.100 -0.430 0.000 0.976 166 R CB -0.168 29.991 30.300 -0.236 0.000 0.866 166 R HN 0.497 nan 8.270 nan 0.000 0.449 167 T N 2.310 116.778 114.554 -0.144 0.000 2.963 167 T HA 0.242 4.592 4.350 -0.000 0.000 0.343 167 T C -2.554 172.058 174.700 -0.146 0.000 1.146 167 T CA -1.566 60.455 62.100 -0.133 0.000 1.016 167 T CB 1.689 70.487 68.868 -0.117 0.000 1.046 167 T HN -0.161 nan 8.240 nan 0.000 0.496 168 P HA -0.008 nan 4.420 nan 0.000 0.252 168 P C -0.568 176.544 177.300 -0.314 0.000 1.136 168 P CA 0.717 63.739 63.100 -0.130 0.000 0.778 168 P CB 0.055 31.723 31.700 -0.052 0.000 0.722 169 T N 4.093 118.676 114.554 0.048 0.000 2.916 169 T HA 0.487 4.837 4.350 -0.000 0.000 0.298 169 T C -0.872 174.076 174.700 0.414 0.000 1.031 169 T CA -0.519 61.721 62.100 0.233 0.000 0.993 169 T CB 1.087 70.232 68.868 0.462 0.000 1.045 169 T HN 0.070 nan 8.240 nan 0.000 0.454 170 L N 3.635 125.156 121.223 0.497 0.000 2.296 170 L HA 0.633 4.972 4.340 -0.000 0.000 0.286 170 L C -1.545 175.506 176.870 0.300 0.000 1.023 170 L CA -0.653 54.420 54.840 0.388 0.000 0.812 170 L CB 0.736 43.030 42.059 0.391 0.000 1.223 170 L HN 0.821 nan 8.230 nan 0.000 0.421 171 Y N 6.430 126.790 120.300 0.100 0.000 2.333 171 Y HA 0.575 5.125 4.550 -0.000 0.000 0.324 171 Y C -1.640 174.205 175.900 -0.091 0.000 1.033 171 Y CA -1.123 56.976 58.100 -0.001 0.000 1.224 171 Y CB 1.203 39.723 38.460 0.101 0.000 1.120 171 Y HN 0.519 nan 8.280 nan 0.000 0.457 172 L N 5.197 126.548 121.223 0.214 0.000 2.365 172 L HA 0.381 4.721 4.340 -0.000 0.000 0.273 172 L C -1.150 175.630 176.870 -0.151 0.000 1.000 172 L CA -0.883 53.876 54.840 -0.136 0.000 0.819 172 L CB 2.057 43.921 42.059 -0.325 0.000 1.284 172 L HN 0.595 nan 8.230 nan 0.000 0.418 173 D N 2.216 122.423 120.400 -0.321 0.000 2.412 173 D HA 0.406 5.046 4.640 -0.000 0.000 0.224 173 D C -1.117 174.995 176.300 -0.312 0.000 1.093 173 D CA -0.078 53.828 54.000 -0.157 0.000 0.850 173 D CB 0.559 41.309 40.800 -0.083 0.000 1.046 173 D HN 0.066 nan 8.370 nan 0.000 0.507 174 F N 2.613 122.396 119.950 -0.280 0.000 2.422 174 F HA 0.466 4.993 4.527 -0.000 0.000 0.333 174 F C 0.697 176.212 175.800 -0.475 0.000 1.095 174 F CA -0.595 57.106 58.000 -0.498 0.000 1.038 174 F CB 1.635 40.077 39.000 -0.930 0.000 1.156 174 F HN 0.041 nan 8.300 nan 0.000 0.483 175 K N 3.872 124.202 120.400 -0.116 0.000 2.545 175 K HA 0.529 4.849 4.320 -0.000 0.000 0.252 175 K C -1.724 174.861 176.600 -0.024 0.000 0.948 175 K CA -0.761 55.453 56.287 -0.122 0.000 0.827 175 K CB 1.926 34.315 32.500 -0.185 0.000 1.128 175 K HN 0.304 nan 8.250 nan 0.000 0.429 176 L N 3.035 124.277 121.223 0.031 0.000 2.313 176 L HA 0.308 4.648 4.340 -0.000 0.000 0.283 176 L C -0.051 176.860 176.870 0.069 0.000 1.013 176 L CA -0.395 54.493 54.840 0.079 0.000 0.816 176 L CB 1.230 43.383 42.059 0.156 0.000 1.236 176 L HN 0.516 nan 8.230 nan 0.000 0.419 177 D N 4.166 124.596 120.400 0.051 0.000 2.360 177 D HA 0.205 4.845 4.640 -0.000 0.000 0.242 177 D C -2.261 174.069 176.300 0.050 0.000 1.184 177 D CA -1.302 52.723 54.000 0.041 0.000 0.930 177 D CB 0.576 41.393 40.800 0.029 0.000 1.161 177 D HN 0.230 nan 8.370 nan 0.000 0.447 178 P HA 0.085 nan 4.420 nan 0.000 0.261 178 P C 0.754 178.072 177.300 0.031 0.000 1.183 178 P CA 0.810 63.934 63.100 0.039 0.000 0.761 178 P CB 0.476 32.194 31.700 0.030 0.000 0.785 179 G N 2.246 111.062 108.800 0.027 0.000 2.225 179 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.254 179 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.254 179 G C 0.473 175.388 174.900 0.025 0.000 0.988 179 G CA 0.001 45.110 45.100 0.014 0.000 0.625 179 G HN 0.843 nan 8.290 nan 0.000 0.527 180 A N 0.109 122.957 122.820 0.045 0.000 2.425 180 A HA 0.641 4.961 4.320 -0.000 0.000 0.249 180 A C 0.415 178.041 177.584 0.070 0.000 1.084 180 A CA 1.194 53.267 52.037 0.060 0.000 0.781 180 A CB 0.576 19.620 19.000 0.073 0.000 1.019 180 A HN 0.771 nan 8.150 nan 0.000 0.490 181 K N 0.805 121.251 120.400 0.077 0.000 2.469 181 K HA 0.517 4.837 4.320 -0.000 0.000 0.254 181 K C -1.571 175.110 176.600 0.135 0.000 0.939 181 K CA -0.614 55.719 56.287 0.076 0.000 0.812 181 K CB 1.453 33.971 32.500 0.030 0.000 1.301 181 K HN 0.986 nan 8.250 nan 0.000 0.433 182 H N 0.669 119.733 119.070 -0.010 0.000 3.085 182 H HA 0.232 4.788 4.556 -0.000 0.000 0.356 182 H C -2.117 173.190 175.328 -0.036 0.000 1.178 182 H CA -0.367 55.674 56.048 -0.012 0.000 1.214 182 H CB 2.290 32.044 29.762 -0.013 0.000 1.881 182 H HN 0.554 nan 8.280 nan 0.000 0.538 183 S N 3.270 118.573 115.700 -0.662 0.000 2.530 183 S HA 0.214 4.684 4.470 -0.000 0.000 0.322 183 S C -0.890 173.406 174.600 -0.506 0.000 1.085 183 S CA -0.635 57.325 58.200 -0.400 0.000 1.096 183 S CB 0.934 63.995 63.200 -0.231 0.000 0.988 183 S HN 0.609 nan 8.310 nan 0.000 0.466 184 Q N 6.098 125.827 119.800 -0.119 0.000 2.347 184 Q HA 0.509 4.849 4.340 -0.000 0.000 0.262 184 Q C -2.584 173.454 176.000 0.063 0.000 0.980 184 Q CA -2.313 53.569 55.803 0.131 0.000 0.867 184 Q CB 1.462 30.454 28.738 0.423 0.000 1.242 184 Q HN 0.371 nan 8.270 nan 0.000 0.453 185 P HA 0.170 nan 4.420 nan 0.000 0.271 185 P C -0.767 176.524 177.300 -0.015 0.000 1.216 185 P CA 0.114 63.208 63.100 -0.011 0.000 0.776 185 P CB 0.986 32.666 31.700 -0.033 0.000 0.881 186 I N 3.987 124.529 120.570 -0.047 0.000 2.466 186 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 186 I C -2.262 173.727 176.117 -0.214 0.000 1.026 186 I CA -2.981 58.272 61.300 -0.079 0.000 1.078 186 I CB 2.082 40.103 38.000 0.035 0.000 1.249 186 I HN 0.101 nan 8.210 nan 0.000 0.429 187 P HA -0.075 nan 4.420 nan 0.000 0.264 187 P C -0.554 176.515 177.300 -0.384 0.000 1.179 187 P CA -0.041 62.620 63.100 -0.732 0.000 0.763 187 P CB 0.458 31.035 31.700 -1.871 0.000 0.806 188 K N 2.122 122.402 120.400 -0.200 0.000 2.448 188 K HA 0.216 4.536 4.320 -0.000 0.000 0.278 188 K C 1.266 177.928 176.600 0.103 0.000 1.009 188 K CA 0.888 57.159 56.287 -0.027 0.000 0.995 188 K CB -0.480 32.011 32.500 -0.015 0.000 0.917 188 K HN 0.753 nan 8.250 nan 0.000 0.481 189 G N 3.281 112.173 108.800 0.153 0.000 2.205 189 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.261 189 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.261 189 G C -0.576 174.527 174.900 0.338 0.000 0.980 189 G CA 0.070 45.298 45.100 0.213 0.000 0.632 189 G HN 0.575 nan 8.290 nan 0.000 0.533 190 W N 1.781 123.108 121.300 0.046 0.000 2.238 190 W HA 0.623 5.283 4.660 0.000 0.000 0.321 190 W C 0.905 177.479 176.519 0.092 0.000 1.293 190 W CA -0.094 57.289 57.345 0.064 0.000 1.204 190 W CB 0.368 29.874 29.460 0.076 0.000 1.167 190 W HN 0.013 nan 8.180 nan 0.000 0.553 191 T N 3.267 117.975 114.554 0.255 0.000 2.884 191 T HA 0.415 4.765 4.350 -0.000 0.000 0.298 191 T C 0.055 174.973 174.700 0.362 0.000 0.998 191 T CA -0.075 62.179 62.100 0.256 0.000 1.124 191 T CB 0.340 69.334 68.868 0.210 0.000 0.931 191 T HN 0.391 nan 8.240 nan 0.000 0.531 192 S N 2.278 118.163 115.700 0.309 0.000 2.556 192 S HA 0.878 5.348 4.470 -0.000 0.000 0.271 192 S C -1.122 173.634 174.600 0.261 0.000 1.135 192 S CA -1.119 57.222 58.200 0.235 0.000 0.858 192 S CB 1.647 64.951 63.200 0.173 0.000 1.114 192 S HN 0.775 nan 8.310 nan 0.000 0.468 193 F N -1.006 118.943 119.950 -0.001 0.000 2.741 193 F HA 0.811 5.338 4.527 -0.000 0.000 0.311 193 F C -2.144 173.638 175.800 -0.029 0.000 1.149 193 F CA -1.392 56.595 58.000 -0.022 0.000 0.930 193 F CB 0.736 39.707 39.000 -0.048 0.000 1.312 193 F HN 0.620 nan 8.300 nan 0.000 0.450 194 I N 2.171 122.840 120.570 0.166 0.000 2.509 194 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 194 I C -1.773 174.542 176.117 0.330 0.000 1.020 194 I CA -1.030 60.332 61.300 0.103 0.000 1.088 194 I CB 2.306 40.297 38.000 -0.015 0.000 1.267 194 I HN 0.738 nan 8.210 nan 0.000 0.430 195 Y N 5.550 125.998 120.300 0.247 0.000 2.328 195 Y HA 0.414 4.964 4.550 0.000 0.000 0.336 195 Y C 0.056 176.140 175.900 0.307 0.000 0.960 195 Y CA -0.918 57.386 58.100 0.341 0.000 1.134 195 Y CB 1.395 40.184 38.460 0.549 0.000 1.166 195 Y HN 0.595 nan 8.280 nan 0.000 0.464 196 T N 4.070 118.385 114.554 -0.398 0.000 2.856 196 T HA 0.402 4.752 4.350 -0.000 0.000 0.292 196 T C 0.879 175.303 174.700 -0.459 0.000 0.980 196 T CA -0.367 61.584 62.100 -0.247 0.000 1.091 196 T CB 1.156 69.925 68.868 -0.165 0.000 0.936 196 T HN 0.732 nan 8.240 nan 0.000 0.503 197 I N 1.478 121.942 120.570 -0.178 0.000 2.947 197 I HA 0.156 4.326 4.170 -0.000 0.000 0.263 197 I C 1.082 177.144 176.117 -0.092 0.000 1.130 197 I CA 0.033 61.261 61.300 -0.122 0.000 1.448 197 I CB 0.264 38.120 38.000 -0.239 0.000 1.222 197 I HN 0.869 nan 8.210 nan 0.000 0.453 198 S N -0.513 115.177 115.700 -0.018 0.000 2.588 198 S HA 0.724 5.194 4.470 -0.000 0.000 0.269 198 S C -0.137 174.496 174.600 0.055 0.000 1.157 198 S CA -0.222 57.982 58.200 0.007 0.000 0.824 198 S CB 1.436 64.691 63.200 0.093 0.000 1.126 198 S HN 0.659 nan 8.310 nan 0.000 0.464 199 G N 0.964 109.782 108.800 0.029 0.000 2.752 199 G HA2 0.018 3.978 3.960 -0.000 0.000 0.234 199 G HA3 0.018 3.978 3.960 -0.000 0.000 0.234 199 G C -1.481 173.431 174.900 0.021 0.000 1.367 199 G CA 0.138 45.267 45.100 0.047 0.000 0.879 199 G HN 0.982 nan 8.290 nan 0.000 0.563 200 D N -1.072 119.349 120.400 0.035 0.000 2.433 200 D HA 0.628 5.268 4.640 -0.000 0.000 0.236 200 D C -0.587 175.726 176.300 0.022 0.000 1.026 200 D CA -0.074 53.915 54.000 -0.019 0.000 0.884 200 D CB 2.343 43.120 40.800 -0.038 0.000 1.384 200 D HN 0.772 nan 8.370 nan 0.000 0.477 201 V N 1.749 121.607 119.914 -0.093 0.000 2.888 201 V HA 0.398 4.518 4.120 -0.000 0.000 0.309 201 V C -1.829 174.145 176.094 -0.200 0.000 1.114 201 V CA -0.572 61.683 62.300 -0.075 0.000 0.940 201 V CB 1.865 33.541 31.823 -0.243 0.000 1.021 201 V HN 0.466 nan 8.190 nan 0.000 0.426 202 Y N 6.125 126.348 120.300 -0.127 0.000 2.353 202 Y HA 0.619 5.169 4.550 -0.000 0.000 0.340 202 Y C 0.389 176.203 175.900 -0.142 0.000 0.972 202 Y CA -0.320 57.710 58.100 -0.116 0.000 1.157 202 Y CB 1.469 39.885 38.460 -0.073 0.000 1.157 202 Y HN 0.465 nan 8.280 nan 0.000 0.495 203 I N 3.509 124.036 120.570 -0.072 0.000 2.377 203 I HA 0.769 4.939 4.170 -0.000 0.000 0.293 203 I C 0.395 176.490 176.117 -0.037 0.000 0.987 203 I CA -0.385 60.859 61.300 -0.093 0.000 1.185 203 I CB 1.506 39.411 38.000 -0.157 0.000 1.341 203 I HN 0.788 nan 8.210 nan 0.000 0.455 204 G N 6.495 115.279 108.800 -0.027 0.000 2.357 204 G HA2 0.010 3.970 3.960 -0.000 0.000 0.643 204 G HA3 0.010 3.970 3.960 -0.000 0.000 0.643 204 G C -3.314 171.582 174.900 -0.006 0.000 1.358 204 G CA -1.099 43.993 45.100 -0.012 0.000 0.986 204 G HN 0.386 nan 8.290 nan 0.000 0.620 205 P HA 0.227 nan 4.420 nan 0.000 0.272 205 P C 0.231 177.527 177.300 -0.007 0.000 1.230 205 P CA -0.050 63.044 63.100 -0.010 0.000 0.788 205 P CB 0.793 32.487 31.700 -0.010 0.000 0.949 206 D N 0.337 120.729 120.400 -0.013 0.000 2.203 206 D HA -0.221 4.419 4.640 -0.000 0.000 0.199 206 D C 1.430 177.724 176.300 -0.011 0.000 0.997 206 D CA 1.348 55.338 54.000 -0.017 0.000 0.863 206 D CB -0.359 40.428 40.800 -0.022 0.000 0.928 206 D HN 0.539 nan 8.370 nan 0.000 0.458 207 D N 0.680 121.076 120.400 -0.008 0.000 2.104 207 D HA -0.120 4.520 4.640 -0.000 0.000 0.194 207 D C 0.093 176.394 176.300 0.001 0.000 0.994 207 D CA 1.040 55.037 54.000 -0.005 0.000 0.830 207 D CB 0.267 41.065 40.800 -0.004 0.000 0.959 207 D HN 0.087 nan 8.370 nan 0.000 0.452 208 A N 1.108 123.931 122.820 0.005 0.000 2.651 208 A HA 0.407 4.727 4.320 -0.000 0.000 0.290 208 A C -0.801 176.796 177.584 0.023 0.000 1.185 208 A CA -0.597 51.448 52.037 0.013 0.000 0.746 208 A CB 0.893 19.897 19.000 0.007 0.000 1.213 208 A HN 0.110 nan 8.150 nan 0.000 0.429 209 Q N 1.040 120.871 119.800 0.051 0.000 2.230 209 Q HA 0.480 4.820 4.340 -0.000 0.000 0.253 209 Q C -0.641 175.412 176.000 0.089 0.000 0.919 209 Q CA -0.302 55.557 55.803 0.094 0.000 0.908 209 Q CB 1.902 30.752 28.738 0.185 0.000 1.245 209 Q HN 0.753 nan 8.270 nan 0.000 0.437 210 Q N 1.568 121.370 119.800 0.004 0.000 2.322 210 Q HA 0.277 4.617 4.340 -0.000 0.000 0.265 210 Q C -1.041 174.780 176.000 -0.298 0.000 0.985 210 Q CA -0.561 55.181 55.803 -0.103 0.000 0.849 210 Q CB 2.227 30.906 28.738 -0.100 0.000 1.274 210 Q HN 0.291 nan 8.270 nan 0.000 0.449 211 K N 3.272 123.375 120.400 -0.495 0.000 2.316 211 K HA 0.271 4.591 4.320 -0.000 0.000 0.289 211 K C -1.059 175.239 176.600 -0.503 0.000 1.070 211 K CA -0.354 55.421 56.287 -0.853 0.000 0.928 211 K CB 0.403 32.334 32.500 -0.949 0.000 1.039 211 K HN 0.414 nan 8.250 nan 0.000 0.480 212 I N 4.456 124.752 120.570 -0.457 0.000 2.362 212 I HA 0.154 4.324 4.170 -0.000 0.000 0.289 212 I C 0.101 175.999 176.117 -0.365 0.000 0.994 212 I CA -0.366 60.690 61.300 -0.407 0.000 1.158 212 I CB 1.658 39.471 38.000 -0.311 0.000 1.315 212 I HN 0.647 nan 8.210 nan 0.000 0.451 213 E N 6.778 126.722 120.200 -0.427 0.000 2.376 213 E HA 0.297 4.647 4.350 -0.000 0.000 0.254 213 E C -2.268 174.264 176.600 -0.114 0.000 1.213 213 E CA -1.644 54.611 56.400 -0.242 0.000 0.945 213 E CB 0.013 29.605 29.700 -0.179 0.000 1.057 213 E HN 0.284 nan 8.360 nan 0.000 0.479 214 P HA -0.056 nan 4.420 nan 0.000 0.268 214 P C -1.109 176.068 177.300 -0.205 0.000 1.208 214 P CA 0.626 63.533 63.100 -0.321 0.000 0.777 214 P CB 0.189 31.543 31.700 -0.577 0.000 0.875 215 H N -2.789 116.211 119.070 -0.118 0.000 2.936 215 H HA -0.187 4.369 4.556 0.000 0.000 0.276 215 H C -0.303 174.956 175.328 -0.116 0.000 1.216 215 H CA 0.128 56.108 56.048 -0.114 0.000 1.132 215 H CB -2.395 27.369 29.762 0.004 0.000 1.303 215 H HN 0.575 nan 8.280 nan 0.000 0.370 216 H N -0.446 118.565 119.070 -0.098 0.000 2.524 216 H HA 0.436 4.992 4.556 0.000 0.000 0.353 216 H C -0.087 175.312 175.328 0.119 0.000 1.136 216 H CA -0.347 55.722 56.048 0.035 0.000 1.193 216 H CB 1.650 31.395 29.762 -0.027 0.000 1.558 216 H HN 0.105 nan 8.280 nan 0.000 0.515 217 T N 2.299 117.042 114.554 0.314 0.000 2.753 217 T HA 0.538 4.888 4.350 -0.000 0.000 0.297 217 T C -0.186 174.636 174.700 0.204 0.000 0.981 217 T CA -0.658 61.639 62.100 0.328 0.000 0.956 217 T CB 0.236 69.212 68.868 0.181 0.000 0.936 217 T HN 0.666 nan 8.240 nan 0.000 0.463 218 A N 4.327 127.268 122.820 0.202 0.000 2.341 218 A HA 0.586 4.906 4.320 -0.000 0.000 0.326 218 A C 0.244 177.918 177.584 0.150 0.000 1.402 218 A CA -0.596 51.511 52.037 0.117 0.000 0.957 218 A CB 0.078 19.097 19.000 0.031 0.000 1.151 218 A HN 0.692 nan 8.150 nan 0.000 0.533 219 V N 4.375 124.360 119.914 0.119 0.000 2.521 219 V HA 0.117 4.237 4.120 -0.000 0.000 0.286 219 V C 0.399 176.555 176.094 0.104 0.000 1.034 219 V CA 0.277 62.657 62.300 0.133 0.000 1.045 219 V CB 0.463 32.330 31.823 0.072 0.000 0.974 219 V HN 0.703 nan 8.190 nan 0.000 0.480 220 L N 4.350 125.647 121.223 0.123 0.000 2.343 220 L HA 0.697 5.037 4.340 -0.000 0.000 0.275 220 L C 1.013 177.930 176.870 0.079 0.000 1.056 220 L CA -0.155 54.735 54.840 0.083 0.000 0.804 220 L CB 1.113 43.219 42.059 0.079 0.000 1.203 220 L HN 0.751 nan 8.230 nan 0.000 0.440 221 G N 0.794 109.628 108.800 0.056 0.000 2.606 221 G HA2 0.313 4.273 3.960 -0.000 0.000 0.262 221 G HA3 0.313 4.273 3.960 -0.000 0.000 0.262 221 G C -0.513 174.419 174.900 0.053 0.000 1.394 221 G CA -0.608 44.523 45.100 0.052 0.000 1.044 221 G HN 0.624 nan 8.290 nan 0.000 0.553 222 E N -0.742 119.485 120.200 0.044 0.000 2.415 222 E HA 0.434 4.784 4.350 -0.000 0.000 0.262 222 E C 0.321 176.939 176.600 0.031 0.000 1.038 222 E CA 1.006 57.431 56.400 0.041 0.000 0.921 222 E CB 0.739 30.459 29.700 0.033 0.000 0.950 222 E HN 0.814 nan 8.360 nan 0.000 0.438 223 G N 1.563 110.380 108.800 0.028 0.000 2.358 223 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.303 223 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.303 223 G C -0.333 174.573 174.900 0.010 0.000 1.537 223 G CA -0.295 44.814 45.100 0.015 0.000 0.928 223 G HN 0.588 nan 8.290 nan 0.000 0.656 224 D N -1.431 118.966 120.400 -0.004 0.000 2.348 224 D HA 0.163 4.803 4.640 -0.000 0.000 0.211 224 D C 1.073 177.360 176.300 -0.022 0.000 0.998 224 D CA 1.118 55.107 54.000 -0.019 0.000 0.873 224 D CB 0.408 41.192 40.800 -0.025 0.000 0.925 224 D HN 1.065 nan 8.370 nan 0.000 0.524 225 S N -1.286 114.406 115.700 -0.013 0.000 2.672 225 S HA 0.550 5.020 4.470 -0.000 0.000 0.271 225 S C -1.364 173.234 174.600 -0.003 0.000 1.171 225 S CA -0.868 57.325 58.200 -0.011 0.000 0.817 225 S CB 2.320 65.502 63.200 -0.031 0.000 1.150 225 S HN 0.043 nan 8.310 nan 0.000 0.478 226 V N 0.840 120.753 119.914 -0.001 0.000 2.709 226 V HA 0.676 4.796 4.120 -0.000 0.000 0.308 226 V C -1.199 174.878 176.094 -0.029 0.000 1.062 226 V CA -0.406 61.889 62.300 -0.008 0.000 0.901 226 V CB 1.719 33.546 31.823 0.007 0.000 1.003 226 V HN 1.073 nan 8.190 nan 0.000 0.425 227 Q N 4.360 124.137 119.800 -0.039 0.000 2.293 227 Q HA 0.750 5.090 4.340 -0.000 0.000 0.261 227 Q C -1.367 174.603 176.000 -0.050 0.000 0.960 227 Q CA -0.622 55.154 55.803 -0.045 0.000 0.882 227 Q CB 2.001 30.716 28.738 -0.038 0.000 1.275 227 Q HN 0.883 nan 8.270 nan 0.000 0.445 228 V N 0.709 120.601 119.914 -0.038 0.000 2.656 228 V HA 0.771 4.891 4.120 -0.000 0.000 0.307 228 V C -1.120 174.989 176.094 0.026 0.000 1.051 228 V CA -0.751 61.516 62.300 -0.055 0.000 0.893 228 V CB 1.678 33.430 31.823 -0.119 0.000 0.999 228 V HN 0.959 nan 8.190 nan 0.000 0.426 229 E N 3.077 123.307 120.200 0.050 0.000 2.331 229 E HA 0.492 4.842 4.350 -0.000 0.000 0.275 229 E C -1.720 174.956 176.600 0.126 0.000 0.895 229 E CA -0.800 55.645 56.400 0.074 0.000 0.753 229 E CB 2.373 32.086 29.700 0.022 0.000 1.216 229 E HN 0.858 nan 8.360 nan 0.000 0.434 230 N N 2.785 121.552 118.700 0.112 0.000 2.424 230 N HA 0.268 5.008 4.740 -0.000 0.000 0.271 230 N C -0.950 174.600 175.510 0.068 0.000 0.985 230 N CA -0.322 52.809 53.050 0.134 0.000 0.921 230 N CB 1.174 39.739 38.487 0.131 0.000 1.149 230 N HN 0.478 nan 8.380 nan 0.000 0.492 231 K N 1.611 122.054 120.400 0.072 0.000 2.537 231 K HA 0.289 4.609 4.320 -0.000 0.000 0.206 231 K C -0.839 175.784 176.600 0.039 0.000 1.041 231 K CA -0.320 55.954 56.287 -0.023 0.000 1.090 231 K CB 0.709 33.072 32.500 -0.228 0.000 0.833 231 K HN 0.501 nan 8.250 nan 0.000 0.493 232 D N 0.296 120.743 120.400 0.079 0.000 2.527 232 D HA 0.161 4.801 4.640 -0.000 0.000 0.233 232 D C -2.116 174.216 176.300 0.052 0.000 1.063 232 D CA -1.787 52.255 54.000 0.070 0.000 0.880 232 D CB 2.388 43.242 40.800 0.091 0.000 1.457 232 D HN -0.320 nan 8.370 nan 0.000 0.475 233 P HA -0.137 nan 4.420 nan 0.000 0.216 233 P C -0.102 177.220 177.300 0.037 0.000 1.150 233 P CA 1.392 64.512 63.100 0.033 0.000 0.843 233 P CB 0.350 32.066 31.700 0.027 0.000 0.787 234 K N -0.109 120.317 120.400 0.043 0.000 2.185 234 K HA 0.197 4.517 4.320 -0.000 0.000 0.271 234 K C 0.387 177.023 176.600 0.059 0.000 1.013 234 K CA -0.375 55.940 56.287 0.047 0.000 0.943 234 K CB 0.172 32.700 32.500 0.046 0.000 0.998 234 K HN -0.101 nan 8.250 nan 0.000 0.468 235 R N 1.031 121.564 120.500 0.056 0.000 2.570 235 R HA 0.044 4.384 4.340 -0.000 0.000 0.277 235 R C -0.320 176.040 176.300 0.099 0.000 1.039 235 R CA 0.284 56.421 56.100 0.062 0.000 1.065 235 R CB 0.461 30.781 30.300 0.034 0.000 0.964 235 R HN 0.584 nan 8.270 nan 0.000 0.428 236 S N 2.867 118.647 115.700 0.132 0.000 2.475 236 S HA 0.112 4.581 4.470 -0.000 0.000 0.281 236 S C -1.029 173.716 174.600 0.241 0.000 1.198 236 S CA -0.507 57.823 58.200 0.218 0.000 1.063 236 S CB 0.429 63.803 63.200 0.291 0.000 0.972 236 S HN 0.722 nan 8.310 nan 0.000 0.486 237 H N 4.687 123.841 119.070 0.141 0.000 2.727 237 H HA 0.591 5.147 4.556 -0.000 0.000 0.330 237 H C -1.089 174.330 175.328 0.151 0.000 0.986 237 H CA -1.011 55.062 56.048 0.042 0.000 1.251 237 H CB 0.607 30.398 29.762 0.049 0.000 1.493 237 H HN 0.672 nan 8.280 nan 0.000 0.515 238 F N 2.872 122.987 119.950 0.275 0.000 2.779 238 F HA 0.548 5.075 4.527 -0.000 0.000 0.316 238 F C -1.898 174.056 175.800 0.256 0.000 1.164 238 F CA -1.133 56.942 58.000 0.126 0.000 0.924 238 F CB 0.491 39.535 39.000 0.075 0.000 1.348 238 F HN 0.151 nan 8.300 nan 0.000 0.467 239 V N 0.508 120.707 119.914 0.474 0.000 2.769 239 V HA 0.858 4.978 4.120 -0.000 0.000 0.312 239 V C -1.516 174.769 176.094 0.317 0.000 1.061 239 V CA -0.903 61.615 62.300 0.365 0.000 0.931 239 V CB 1.533 33.548 31.823 0.320 0.000 1.010 239 V HN 1.066 nan 8.190 nan 0.000 0.433 240 L N 4.729 126.104 121.223 0.254 0.000 2.325 240 L HA 0.821 5.161 4.340 -0.000 0.000 0.281 240 L C -1.017 175.725 176.870 -0.214 0.000 1.004 240 L CA -0.178 54.713 54.840 0.084 0.000 0.823 240 L CB 1.051 43.335 42.059 0.375 0.000 1.236 240 L HN 0.708 nan 8.230 nan 0.000 0.415 241 I N 5.077 125.238 120.570 -0.682 0.000 2.465 241 I HA 0.864 5.034 4.170 -0.000 0.000 0.291 241 I C -0.306 175.475 176.117 -0.561 0.000 1.014 241 I CA -0.229 60.547 61.300 -0.872 0.000 1.093 241 I CB 1.921 38.892 38.000 -1.715 0.000 1.267 241 I HN 0.780 nan 8.210 nan 0.000 0.431 242 A N 3.695 126.484 122.820 -0.052 0.000 2.549 242 A HA 0.997 5.317 4.320 -0.000 0.000 0.297 242 A C -0.651 177.264 177.584 0.552 0.000 1.061 242 A CA -0.320 51.928 52.037 0.351 0.000 0.690 242 A CB 1.805 21.067 19.000 0.437 0.000 1.287 242 A HN 0.900 nan 8.150 nan 0.000 0.402 243 G N -0.192 108.796 108.800 0.314 0.000 2.677 243 G HA2 0.533 4.493 3.960 -0.000 0.000 0.291 243 G HA3 0.533 4.493 3.960 -0.000 0.000 0.291 243 G C -1.385 172.887 174.900 -1.046 0.000 1.435 243 G CA -0.477 44.306 45.100 -0.530 0.000 0.826 243 G HN 0.841 nan 8.290 nan 0.000 0.491 244 E N 1.028 120.288 120.200 -1.566 0.000 2.223 244 E HA 0.362 4.712 4.350 -0.000 0.000 0.282 244 E C -2.169 174.108 176.600 -0.538 0.000 1.046 244 E CA -1.585 54.151 56.400 -1.108 0.000 0.857 244 E CB 0.980 30.182 29.700 -0.829 0.000 1.055 244 E HN 0.033 nan 8.360 nan 0.000 0.409 245 P HA -0.043 nan 4.420 nan 0.000 0.266 245 P C 0.150 177.348 177.300 -0.171 0.000 1.195 245 P CA 0.258 63.228 63.100 -0.215 0.000 0.768 245 P CB 0.633 32.269 31.700 -0.107 0.000 0.838 246 L N 2.369 123.500 121.223 -0.155 0.000 2.249 246 L HA 0.107 4.447 4.340 -0.000 0.000 0.207 246 L C 0.901 177.732 176.870 -0.065 0.000 1.090 246 L CA 0.295 55.071 54.840 -0.107 0.000 0.802 246 L CB -0.358 41.640 42.059 -0.102 0.000 0.947 246 L HN 0.447 nan 8.230 nan 0.000 0.453 247 R N 1.081 121.545 120.500 -0.060 0.000 3.336 247 R HA -0.158 4.182 4.340 -0.000 0.000 0.260 247 R C -0.618 175.666 176.300 -0.026 0.000 1.032 247 R CA 0.465 56.544 56.100 -0.035 0.000 0.693 247 R CB -1.618 28.668 30.300 -0.024 0.000 1.134 247 R HN 0.497 nan 8.270 nan 0.000 0.433 248 E N -0.524 119.659 120.200 -0.028 0.000 2.392 248 E HA 0.407 4.757 4.350 -0.000 0.000 0.269 248 E C -2.516 174.077 176.600 -0.012 0.000 0.924 248 E CA -2.344 54.045 56.400 -0.017 0.000 0.784 248 E CB 1.554 31.244 29.700 -0.017 0.000 1.292 248 E HN -0.102 nan 8.360 nan 0.000 0.447 249 P HA 0.051 nan 4.420 nan 0.000 0.268 249 P C -1.150 176.154 177.300 0.008 0.000 1.204 249 P CA -0.058 63.044 63.100 0.003 0.000 0.768 249 P CB 0.455 32.159 31.700 0.007 0.000 0.842 250 V N 5.401 125.320 119.914 0.008 0.000 2.349 250 V HA 0.290 4.410 4.120 -0.000 0.000 0.284 250 V C -0.167 175.944 176.094 0.028 0.000 1.014 250 V CA -0.330 61.978 62.300 0.015 0.000 0.826 250 V CB 1.017 32.839 31.823 -0.002 0.000 1.009 250 V HN 0.351 nan 8.190 nan 0.000 0.431 251 I N 4.446 125.046 120.570 0.049 0.000 2.382 251 I HA 0.439 4.609 4.170 -0.000 0.000 0.285 251 I C -0.064 176.115 176.117 0.104 0.000 1.007 251 I CA -0.026 61.315 61.300 0.068 0.000 1.142 251 I CB 1.718 39.759 38.000 0.068 0.000 1.289 251 I HN 0.616 nan 8.210 nan 0.000 0.453 252 Q N 5.324 125.185 119.800 0.101 0.000 2.322 252 Q HA 0.419 4.759 4.340 -0.000 0.000 0.265 252 Q C -1.344 174.761 176.000 0.175 0.000 0.985 252 Q CA -0.760 55.119 55.803 0.127 0.000 0.849 252 Q CB 1.195 29.969 28.738 0.060 0.000 1.274 252 Q HN 0.651 nan 8.270 nan 0.000 0.449 253 H N 3.548 122.691 119.070 0.122 0.000 2.791 253 H HA 0.399 4.955 4.556 -0.000 0.000 0.272 253 H C 0.477 175.832 175.328 0.044 0.000 1.188 253 H CA 0.885 56.995 56.048 0.104 0.000 1.436 253 H CB 0.621 30.484 29.762 0.168 0.000 1.467 253 H HN 0.966 nan 8.280 nan 0.000 0.500 254 G N 5.191 113.822 108.800 -0.282 0.000 2.634 254 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.318 254 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.318 254 G C -1.031 173.800 174.900 -0.115 0.000 1.207 254 G CA 0.239 45.182 45.100 -0.262 0.000 0.987 254 G HN 0.622 nan 8.290 nan 0.000 0.547 255 P HA 0.218 nan 4.420 nan 0.000 0.236 255 P C -0.047 177.187 177.300 -0.110 0.000 1.177 255 P CA 0.695 63.610 63.100 -0.308 0.000 0.773 255 P CB 0.035 31.286 31.700 -0.747 0.000 0.878 256 F N 0.012 120.085 119.950 0.205 0.000 2.427 256 F HA 0.398 4.925 4.527 -0.000 0.000 0.346 256 F C 0.657 176.603 175.800 0.243 0.000 1.120 256 F CA -1.383 56.766 58.000 0.247 0.000 1.033 256 F CB 1.194 40.305 39.000 0.184 0.000 1.126 256 F HN -0.348 nan 8.300 nan 0.000 0.462 260 T N -2.417 112.153 114.554 0.026 0.000 2.916 260 T HA 0.421 4.771 4.350 -0.000 0.000 0.292 260 T C 0.214 174.926 174.700 0.021 0.000 1.064 260 T CA -0.735 61.377 62.100 0.020 0.000 1.011 260 T CB 1.875 70.749 68.868 0.011 0.000 1.152 260 T HN -0.145 nan 8.240 nan 0.000 0.510 261 N N 0.519 119.228 118.700 0.014 0.000 2.166 261 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 261 N C 1.606 177.115 175.510 -0.002 0.000 1.019 261 N CA 1.340 54.395 53.050 0.007 0.000 0.856 261 N CB -0.286 38.201 38.487 0.001 0.000 0.993 261 N HN 0.807 nan 8.380 nan 0.000 0.426 262 E N 1.689 121.889 120.200 -0.001 0.000 2.077 262 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 262 E C 1.514 178.109 176.600 -0.009 0.000 0.989 262 E CA 1.363 57.760 56.400 -0.006 0.000 0.800 262 E CB -0.094 29.604 29.700 -0.003 0.000 0.746 262 E HN 0.417 nan 8.360 nan 0.000 0.452 263 E N -0.535 119.663 120.200 -0.003 0.000 2.072 263 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 263 E C 2.050 178.639 176.600 -0.017 0.000 0.985 263 E CA 1.060 57.456 56.400 -0.007 0.000 0.801 263 E CB -0.139 29.565 29.700 0.007 0.000 0.750 263 E HN 0.255 nan 8.360 nan 0.000 0.452 264 I N 1.062 121.635 120.570 0.006 0.000 2.179 264 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 264 I C 2.302 178.400 176.117 -0.033 0.000 1.088 264 I CA 1.278 62.590 61.300 0.020 0.000 1.357 264 I CB -0.429 37.606 38.000 0.057 0.000 1.051 264 I HN -0.077 nan 8.210 nan 0.000 0.409 265 S N -0.265 115.414 115.700 -0.036 0.000 2.370 265 S HA -0.278 4.192 4.470 -0.000 0.000 0.226 265 S C 1.951 176.527 174.600 -0.039 0.000 1.033 265 S CA 1.395 59.572 58.200 -0.038 0.000 1.011 265 S CB -0.361 62.822 63.200 -0.028 0.000 0.852 265 S HN 0.442 nan 8.310 nan 0.000 0.457 266 Q N 1.718 121.492 119.800 -0.043 0.000 2.124 266 Q HA 0.057 4.397 4.340 -0.000 0.000 0.202 266 Q C 2.055 178.008 176.000 -0.079 0.000 0.977 266 Q CA 1.713 57.492 55.803 -0.041 0.000 0.850 266 Q CB -0.711 28.009 28.738 -0.030 0.000 0.901 266 Q HN 0.484 nan 8.270 nan 0.000 0.429 267 A N 0.268 122.981 122.820 -0.179 0.000 1.902 267 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 267 A C 1.918 179.208 177.584 -0.489 0.000 1.181 267 A CA 1.420 53.189 52.037 -0.447 0.000 0.623 267 A CB -0.624 17.893 19.000 -0.805 0.000 0.818 267 A HN 0.438 nan 8.150 nan 0.000 0.443 268 I N -0.091 120.351 120.570 -0.214 0.000 2.179 268 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 268 I C 2.495 178.658 176.117 0.077 0.000 1.088 268 I CA 1.277 62.615 61.300 0.064 0.000 1.357 268 I CB -1.437 36.624 38.000 0.102 0.000 1.051 268 I HN 0.290 nan 8.210 nan 0.000 0.409 269 L N 0.161 121.400 121.223 0.026 0.000 2.056 269 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 269 L C 2.268 179.170 176.870 0.054 0.000 1.078 269 L CA 1.222 56.084 54.840 0.037 0.000 0.749 269 L CB -0.601 41.470 42.059 0.020 0.000 0.901 269 L HN 0.181 nan 8.230 nan 0.000 0.433 270 D N -0.289 120.154 120.400 0.070 0.000 2.123 270 D HA -0.231 4.409 4.640 -0.000 0.000 0.196 270 D C 1.872 178.309 176.300 0.229 0.000 0.992 270 D CA 1.294 55.394 54.000 0.168 0.000 0.833 270 D CB -0.181 40.760 40.800 0.234 0.000 0.954 270 D HN 0.177 nan 8.370 nan 0.000 0.455 271 F N 1.271 121.178 119.950 -0.072 0.000 2.113 271 F HA -0.062 4.466 4.527 0.000 0.000 0.297 271 F C 2.370 178.113 175.800 -0.095 0.000 1.103 271 F CA 1.008 58.802 58.000 -0.344 0.000 1.248 271 F CB -0.125 38.583 39.000 -0.486 0.000 0.999 271 F HN -0.241 nan 8.300 nan 0.000 0.475 272 R N 0.753 121.209 120.500 -0.072 0.000 2.096 272 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 272 R C 1.054 177.284 176.300 -0.116 0.000 1.127 272 R CA 2.180 58.211 56.100 -0.115 0.000 0.968 272 R CB -0.778 29.535 30.300 0.022 0.000 0.861 272 R HN 0.465 nan 8.270 nan 0.000 0.440 273 N N -0.287 118.384 118.700 -0.049 0.000 2.238 273 N HA 0.225 4.965 4.740 -0.000 0.000 0.222 273 N C -0.821 174.691 175.510 0.003 0.000 1.133 273 N CA 0.325 53.363 53.050 -0.019 0.000 0.854 273 N CB 0.911 39.403 38.487 0.009 0.000 1.041 273 N HN 0.252 nan 8.380 nan 0.000 0.510 274 A N 1.458 124.274 122.820 -0.008 0.000 2.203 274 A HA -0.228 4.091 4.320 -0.000 0.000 0.279 274 A C -0.280 177.379 177.584 0.126 0.000 1.396 274 A CA 1.114 53.204 52.037 0.088 0.000 0.747 274 A CB -0.895 18.136 19.000 0.052 0.000 1.151 274 A HN 0.203 nan 8.150 nan 0.000 0.345 275 K N 0.156 120.660 120.400 0.173 0.000 2.466 275 K HA 0.485 4.805 4.320 -0.000 0.000 0.260 275 K C 0.423 177.098 176.600 0.125 0.000 1.011 275 K CA -0.899 55.457 56.287 0.115 0.000 0.871 275 K CB 0.615 33.158 32.500 0.072 0.000 1.404 275 K HN 0.486 nan 8.250 nan 0.000 0.450 276 N N 0.699 119.428 118.700 0.049 0.000 2.698 276 N HA -0.249 4.491 4.740 -0.000 0.000 0.258 276 N C 0.692 176.171 175.510 -0.053 0.000 0.978 276 N CA 1.513 54.565 53.050 0.003 0.000 0.777 276 N CB -0.922 37.570 38.487 0.007 0.000 0.907 276 N HN 1.001 nan 8.380 nan 0.000 0.543 277 G N -1.468 107.289 108.800 -0.073 0.000 2.391 277 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.204 277 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.204 277 G C 0.198 174.999 174.900 -0.164 0.000 1.012 277 G CA -0.089 44.888 45.100 -0.205 0.000 0.651 277 G HN 0.276 nan 8.290 nan 0.000 0.494 278 F N 2.267 122.331 119.950 0.190 0.000 2.750 278 F HA 0.463 4.990 4.527 -0.000 0.000 0.297 278 F C 1.721 177.639 175.800 0.197 0.000 1.138 278 F CA 0.184 58.384 58.000 0.334 0.000 1.346 278 F CB 0.649 39.850 39.000 0.335 0.000 0.965 278 F HN 0.159 nan 8.300 nan 0.000 0.514 279 E N 0.166 120.473 120.200 0.178 0.000 2.085 279 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 279 E C 1.920 178.537 176.600 0.029 0.000 0.994 279 E CA 0.911 57.351 56.400 0.067 0.000 0.801 279 E CB -0.092 29.598 29.700 -0.016 0.000 0.743 279 E HN 0.069 nan 8.360 nan 0.000 0.453 280 R N 0.060 120.469 120.500 -0.151 0.000 2.369 280 R HA 0.098 4.438 4.340 -0.000 0.000 0.200 280 R C 1.039 177.449 176.300 0.183 0.000 1.046 280 R CA 0.670 56.602 56.100 -0.280 0.000 1.057 280 R CB -0.043 29.611 30.300 -1.076 0.000 0.888 280 R HN 0.129 nan 8.270 nan 0.000 0.474 281 A N 0.115 123.179 122.820 0.406 0.000 2.267 281 A HA 0.049 4.369 4.320 -0.000 0.000 0.213 281 A C 1.685 179.394 177.584 0.210 0.000 1.192 281 A CA -0.030 52.281 52.037 0.457 0.000 0.851 281 A CB 0.158 19.389 19.000 0.385 0.000 0.881 281 A HN 0.122 nan 8.150 nan 0.000 0.494 282 K N -0.254 120.234 120.400 0.147 0.000 2.015 282 K HA -0.172 4.148 4.320 -0.000 0.000 0.220 282 K C 0.868 177.520 176.600 0.086 0.000 1.055 282 K CA 2.208 58.541 56.287 0.077 0.000 0.951 282 K CB -0.257 32.282 32.500 0.064 0.000 0.725 282 K HN 0.406 nan 8.250 nan 0.000 0.449 283 T N -1.809 112.829 114.554 0.140 0.000 3.058 283 T HA 0.028 4.378 4.350 -0.000 0.000 0.278 283 T C -0.581 174.221 174.700 0.171 0.000 0.974 283 T CA -0.563 61.607 62.100 0.117 0.000 0.893 283 T CB 0.061 68.975 68.868 0.076 0.000 1.138 283 T HN 0.269 nan 8.240 nan 0.000 0.529 284 W N 3.681 125.037 121.300 0.093 0.000 2.314 284 W HA 0.268 4.929 4.660 0.000 0.000 0.339 284 W C -0.211 176.375 176.519 0.112 0.000 1.293 284 W CA 0.256 57.678 57.345 0.129 0.000 1.288 284 W CB 0.287 29.887 29.460 0.233 0.000 1.186 284 W HN -0.135 nan 8.180 nan 0.000 0.566 285 K N 4.999 124.872 120.400 -0.878 0.000 2.619 285 K HA 0.175 4.495 4.320 -0.000 0.000 0.251 285 K C -0.343 175.512 176.600 -1.242 0.000 0.987 285 K CA -0.678 55.083 56.287 -0.878 0.000 0.844 285 K CB 1.516 33.794 32.500 -0.370 0.000 1.237 285 K HN 0.472 nan 8.250 nan 0.000 0.447 286 S N 1.343 116.174 115.700 -1.448 0.000 2.584 286 S HA 0.048 4.518 4.470 -0.000 0.000 0.270 286 S C 1.152 175.565 174.600 -0.312 0.000 1.346 286 S CA -0.106 57.644 58.200 -0.751 0.000 1.018 286 S CB 1.468 64.484 63.200 -0.306 0.000 0.899 286 S HN 0.707 nan 8.310 nan 0.000 0.542 287 K N 1.302 121.630 120.400 -0.120 0.000 2.005 287 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 287 K C 1.996 178.566 176.600 -0.049 0.000 1.044 287 K CA 1.664 57.909 56.287 -0.070 0.000 0.942 287 K CB -0.796 31.694 32.500 -0.018 0.000 0.727 287 K HN 0.759 nan 8.250 nan 0.000 0.439 288 I N -0.681 119.881 120.570 -0.014 0.000 2.614 288 I HA 0.040 4.210 4.170 -0.000 0.000 0.258 288 I C 1.666 177.777 176.117 -0.009 0.000 1.189 288 I CA 1.982 63.280 61.300 -0.003 0.000 1.462 288 I CB -1.750 36.262 38.000 0.020 0.000 1.092 288 I HN 0.213 nan 8.210 nan 0.000 0.442 289 G N 0.998 109.785 108.800 -0.022 0.000 2.880 289 G HA2 0.143 4.103 3.960 -0.000 0.000 0.209 289 G HA3 0.143 4.103 3.960 -0.000 0.000 0.209 289 G C 0.744 175.614 174.900 -0.050 0.000 1.157 289 G CA 0.776 45.864 45.100 -0.020 0.000 0.779 289 G HN 1.025 nan 8.290 nan 0.000 0.539 290 N N 0.000 118.658 118.700 -0.070 0.000 1.763 290 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 290 N CA 0.000 53.007 53.050 -0.071 0.000 0.885 290 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 290 N HN 0.000 nan 8.380 nan 0.000 0.667