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 1qzw_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLENIRDAVR KFLTGSTPYE KAVDEFIKDL QKSLISSDVN VKLVFSLTAK DATA SEQUENCE IKERLNKEKP PSVLERKEWF ISIVYDELSK LFGGDKEPNV NPTKLPFIIM DATA SEQUENCE LVGVQGSGKT TTAGKLAYFY KKRGYKVGLV AADVYRPAAY DQLLQLGNQI DATA SEQUENCE GVQVYGEPNN QNPIEIAKKG VDIFVKNKMD IIIVDTAGRH GYGEETKLLE DATA SEQUENCE EMKEMYDVLK PDDVILVIDA SIGQKAYDLA SRFHQASPIG SVIITKMDGT DATA SEQUENCE AKGGGALSAV VATGATIKFI GTGEKIDELE TFNAKRFVSR ILGMGDIESI DATA SEQUENCE LEKVKGLEEY DKIQKKMEDV MEGKGKLTLR DVYAQIIALR KMGPLSKVLQ DATA SEQUENCE HIPGLGIMLP TPSEDQLKIG EEKIRRWLAA LNSMTYKELE NPNIIDKSRM DATA SEQUENCE RRIAEGSGLE VEEVRELLEW YNNMNRLLKM VK 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 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 L N 1.024 122.289 121.223 0.070 0.000 1.955 2 L HA -0.122 4.218 4.340 -0.001 0.000 0.213 2 L C 2.332 179.249 176.870 0.079 0.000 1.072 2 L CA 2.799 57.692 54.840 0.088 0.000 0.755 2 L CB -1.652 40.496 42.059 0.149 0.000 0.888 2 L HN 0.880 nan 8.230 nan 0.000 0.432 3 E N 1.272 121.525 120.200 0.090 0.000 2.340 3 E HA -0.360 3.990 4.350 -0.001 0.000 0.246 3 E C 0.512 177.144 176.600 0.054 0.000 1.077 3 E CA 2.373 58.817 56.400 0.074 0.000 1.060 3 E CB -1.460 28.280 29.700 0.066 0.000 0.935 3 E HN 0.653 nan 8.360 nan 0.000 0.495 4 N N 0.961 119.691 118.700 0.049 0.000 2.892 4 N HA 0.091 4.830 4.740 -0.001 0.000 0.300 4 N C 0.196 175.736 175.510 0.049 0.000 1.211 4 N CA 0.388 53.465 53.050 0.045 0.000 1.158 4 N CB 0.630 39.141 38.487 0.039 0.000 1.455 4 N HN 0.327 nan 8.380 nan 0.000 0.524 5 I N -0.014 120.589 120.570 0.055 0.000 5.065 5 I HA -0.012 4.158 4.170 -0.001 0.000 0.319 5 I C 1.351 177.512 176.117 0.072 0.000 1.139 5 I CA 0.364 61.704 61.300 0.066 0.000 1.476 5 I CB 0.015 38.044 38.000 0.048 0.000 1.787 5 I HN 0.254 nan 8.210 nan 0.000 0.549 6 R N 1.978 122.504 120.500 0.043 0.000 2.397 6 R HA -0.124 4.216 4.340 -0.001 0.000 0.213 6 R C 0.255 176.569 176.300 0.022 0.000 1.102 6 R CA 1.919 58.027 56.100 0.013 0.000 1.040 6 R CB -0.485 29.814 30.300 -0.002 0.000 0.844 6 R HN 0.424 nan 8.270 nan 0.000 0.478 7 D N 0.057 120.487 120.400 0.050 0.000 2.394 7 D HA 0.122 4.761 4.640 -0.001 0.000 0.226 7 D C 1.769 178.121 176.300 0.088 0.000 0.990 7 D CA 1.020 55.054 54.000 0.057 0.000 0.902 7 D CB -0.333 40.501 40.800 0.057 0.000 1.038 7 D HN 0.198 nan 8.370 nan 0.000 0.499 8 A N 1.103 123.995 122.820 0.120 0.000 2.042 8 A HA -0.196 4.124 4.320 -0.001 0.000 0.222 8 A C 2.203 179.879 177.584 0.153 0.000 1.167 8 A CA 1.189 53.341 52.037 0.192 0.000 0.649 8 A CB -0.957 18.227 19.000 0.306 0.000 0.809 8 A HN 0.142 nan 8.150 nan 0.000 0.457 9 V N -0.303 119.650 119.914 0.065 0.000 2.217 9 V HA -0.316 3.803 4.120 -0.001 0.000 0.248 9 V C 2.635 178.785 176.094 0.094 0.000 1.050 9 V CA 2.540 64.825 62.300 -0.025 0.000 1.007 9 V CB -0.631 31.164 31.823 -0.046 0.000 0.639 9 V HN 0.654 nan 8.190 nan 0.000 0.452 10 R N -0.324 120.234 120.500 0.096 0.000 2.193 10 R HA -0.106 4.234 4.340 -0.001 0.000 0.213 10 R C 2.291 178.677 176.300 0.143 0.000 1.055 10 R CA 1.062 57.237 56.100 0.125 0.000 0.995 10 R CB -0.155 30.188 30.300 0.071 0.000 0.893 10 R HN 0.523 nan 8.270 nan 0.000 0.459 11 K N -0.088 120.396 120.400 0.140 0.000 2.360 11 K HA -0.190 4.130 4.320 -0.001 0.000 0.201 11 K C 1.461 178.166 176.600 0.174 0.000 1.046 11 K CA 1.290 57.657 56.287 0.133 0.000 0.940 11 K CB -0.160 32.422 32.500 0.137 0.000 0.748 11 K HN 0.205 nan 8.250 nan 0.000 0.465 12 F N 0.618 120.585 119.950 0.028 0.000 2.446 12 F HA 0.197 4.723 4.527 -0.001 0.000 0.292 12 F C 0.381 176.202 175.800 0.034 0.000 1.096 12 F CA -0.040 57.976 58.000 0.026 0.000 1.438 12 F CB 0.287 39.266 39.000 -0.036 0.000 1.107 12 F HN -0.171 nan 8.300 nan 0.000 0.546 13 L N 2.427 123.735 121.223 0.142 0.000 2.679 13 L HA 0.084 4.424 4.340 -0.001 0.000 0.241 13 L C 0.039 176.870 176.870 -0.065 0.000 1.441 13 L CA 0.332 55.178 54.840 0.011 0.000 1.181 13 L CB -1.643 40.482 42.059 0.110 0.000 1.451 13 L HN 0.193 nan 8.230 nan 0.000 0.446 14 T N -1.360 113.094 114.554 -0.166 0.000 3.008 14 T HA 0.375 4.724 4.350 -0.001 0.000 0.328 14 T C 1.225 175.845 174.700 -0.134 0.000 1.020 14 T CA -0.125 61.911 62.100 -0.105 0.000 1.043 14 T CB 1.410 70.243 68.868 -0.059 0.000 1.010 14 T HN 0.475 nan 8.240 nan 0.000 0.466 15 G N 2.521 111.259 108.800 -0.102 0.000 2.432 15 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.219 15 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.219 15 G C 1.689 176.549 174.900 -0.068 0.000 1.135 15 G CA 1.133 46.177 45.100 -0.094 0.000 0.767 15 G HN 0.729 nan 8.290 nan 0.000 0.550 16 S N 0.413 116.083 115.700 -0.049 0.000 2.427 16 S HA -0.163 4.307 4.470 -0.001 0.000 0.231 16 S C 1.737 176.321 174.600 -0.027 0.000 1.045 16 S CA 2.101 60.283 58.200 -0.031 0.000 1.154 16 S CB -1.120 62.068 63.200 -0.021 0.000 1.093 16 S HN 0.684 nan 8.310 nan 0.000 0.422 17 T N 1.615 116.153 114.554 -0.026 0.000 2.940 17 T HA 0.308 4.658 4.350 -0.001 0.000 0.309 17 T C -1.325 173.369 174.700 -0.010 0.000 1.056 17 T CA -1.192 60.901 62.100 -0.011 0.000 1.137 17 T CB 0.639 69.507 68.868 -0.001 0.000 0.976 17 T HN 0.367 nan 8.240 nan 0.000 0.547 18 P HA -0.032 nan 4.420 nan 0.000 0.259 18 P C -0.263 177.122 177.300 0.142 0.000 1.353 18 P CA 0.570 63.703 63.100 0.054 0.000 0.727 18 P CB 0.226 31.958 31.700 0.054 0.000 1.300 19 Y N -1.924 118.351 120.300 -0.041 0.000 3.286 19 Y HA 0.184 4.734 4.550 -0.000 0.000 0.270 19 Y C 2.125 178.010 175.900 -0.025 0.000 2.084 19 Y CA -0.152 57.923 58.100 -0.042 0.000 1.003 19 Y CB -0.326 38.105 38.460 -0.049 0.000 1.695 19 Y HN 0.506 nan 8.280 nan 0.000 0.495 20 E N 0.872 120.776 120.200 -0.494 0.000 2.999 20 E HA -0.529 3.820 4.350 -0.001 0.000 0.206 20 E C 1.828 178.309 176.600 -0.198 0.000 0.958 20 E CA 3.065 59.233 56.400 -0.386 0.000 1.768 20 E CB -0.600 29.013 29.700 -0.145 0.000 1.687 20 E HN 0.537 nan 8.360 nan 0.000 0.406 21 K N 0.111 120.466 120.400 -0.076 0.000 2.001 21 K HA -0.248 4.071 4.320 -0.001 0.000 0.214 21 K C 2.150 178.753 176.600 0.005 0.000 1.050 21 K CA 2.057 58.332 56.287 -0.020 0.000 0.934 21 K CB -0.460 32.045 32.500 0.008 0.000 0.718 21 K HN 0.344 nan 8.250 nan 0.000 0.443 22 A N 0.709 123.537 122.820 0.013 0.000 1.923 22 A HA -0.263 4.056 4.320 -0.001 0.000 0.222 22 A C 2.181 179.858 177.584 0.155 0.000 1.258 22 A CA 2.484 54.571 52.037 0.083 0.000 0.670 22 A CB -1.219 17.821 19.000 0.068 0.000 0.834 22 A HN 0.235 nan 8.150 nan 0.000 0.470 23 V N 0.295 120.208 119.914 -0.002 0.000 2.246 23 V HA -0.321 3.798 4.120 -0.001 0.000 0.237 23 V C 2.210 178.450 176.094 0.244 0.000 1.025 23 V CA 2.196 64.519 62.300 0.038 0.000 0.993 23 V CB -1.097 30.485 31.823 -0.401 0.000 0.642 23 V HN 0.614 nan 8.190 nan 0.000 0.466 24 D N -0.412 120.029 120.400 0.068 0.000 2.248 24 D HA -0.270 4.370 4.640 -0.001 0.000 0.189 24 D C 2.004 178.346 176.300 0.070 0.000 1.011 24 D CA 2.314 56.350 54.000 0.059 0.000 0.868 24 D CB -0.205 40.599 40.800 0.007 0.000 0.931 24 D HN 0.688 nan 8.370 nan 0.000 0.449 25 E N 0.125 120.379 120.200 0.090 0.000 2.012 25 E HA -0.235 4.115 4.350 -0.001 0.000 0.211 25 E C 2.036 178.684 176.600 0.079 0.000 1.029 25 E CA 1.303 57.752 56.400 0.081 0.000 0.867 25 E CB -0.662 29.108 29.700 0.116 0.000 0.790 25 E HN 0.324 nan 8.360 nan 0.000 0.482 26 F N 2.406 122.413 119.950 0.095 0.000 2.064 26 F HA -0.360 4.167 4.527 -0.000 0.000 0.293 26 F C 1.882 177.734 175.800 0.086 0.000 1.086 26 F CA 1.763 59.833 58.000 0.116 0.000 1.242 26 F CB -0.479 38.648 39.000 0.210 0.000 0.970 26 F HN -0.013 nan 8.300 nan 0.000 0.494 27 I N 1.036 121.331 120.570 -0.457 0.000 2.043 27 I HA -0.384 3.786 4.170 -0.001 0.000 0.231 27 I C 2.402 178.277 176.117 -0.403 0.000 1.024 27 I CA 2.292 63.283 61.300 -0.514 0.000 1.309 27 I CB -1.800 36.163 38.000 -0.063 0.000 1.030 27 I HN 0.296 nan 8.210 nan 0.000 0.389 28 K N 0.569 120.861 120.400 -0.180 0.000 2.052 28 K HA -0.257 4.063 4.320 -0.001 0.000 0.215 28 K C 1.681 178.197 176.600 -0.141 0.000 1.053 28 K CA 2.188 58.403 56.287 -0.119 0.000 0.934 28 K CB -0.494 31.975 32.500 -0.053 0.000 0.717 28 K HN 0.379 nan 8.250 nan 0.000 0.450 29 D N 1.028 121.347 120.400 -0.136 0.000 2.182 29 D HA -0.219 4.421 4.640 -0.001 0.000 0.193 29 D C 1.923 178.129 176.300 -0.156 0.000 0.999 29 D CA 1.761 55.703 54.000 -0.097 0.000 0.850 29 D CB -0.718 40.068 40.800 -0.023 0.000 0.994 29 D HN 0.239 nan 8.370 nan 0.000 0.450 30 L N 0.396 121.426 121.223 -0.323 0.000 1.978 30 L HA -0.296 4.043 4.340 -0.001 0.000 0.218 30 L C 2.348 179.094 176.870 -0.207 0.000 1.075 30 L CA 2.675 57.338 54.840 -0.295 0.000 0.767 30 L CB -1.550 40.154 42.059 -0.591 0.000 0.890 30 L HN 0.182 nan 8.230 nan 0.000 0.434 31 Q N 0.258 119.904 119.800 -0.256 0.000 2.224 31 Q HA -0.368 3.972 4.340 -0.001 0.000 0.213 31 Q C 2.259 178.208 176.000 -0.084 0.000 0.998 31 Q CA 2.704 58.416 55.803 -0.152 0.000 0.895 31 Q CB -0.318 28.336 28.738 -0.140 0.000 0.926 31 Q HN 0.769 nan 8.270 nan 0.000 0.417 32 K N 0.240 120.594 120.400 -0.077 0.000 1.965 32 K HA -0.153 4.167 4.320 -0.001 0.000 0.214 32 K C 2.222 178.808 176.600 -0.023 0.000 1.042 32 K CA 1.758 58.021 56.287 -0.039 0.000 0.950 32 K CB -0.323 32.159 32.500 -0.031 0.000 0.733 32 K HN 0.413 nan 8.250 nan 0.000 0.441 33 S N 1.364 117.052 115.700 -0.021 0.000 2.462 33 S HA -0.240 4.230 4.470 -0.001 0.000 0.255 33 S C 1.835 176.447 174.600 0.020 0.000 1.058 33 S CA 1.767 59.969 58.200 0.003 0.000 1.019 33 S CB -1.092 62.112 63.200 0.007 0.000 0.801 33 S HN 0.359 nan 8.310 nan 0.000 0.491 34 L N 0.655 121.885 121.223 0.012 0.000 1.984 34 L HA 0.058 4.398 4.340 -0.001 0.000 0.207 34 L C 2.580 179.472 176.870 0.036 0.000 1.111 34 L CA 0.462 55.325 54.840 0.039 0.000 0.770 34 L CB -1.062 41.010 42.059 0.021 0.000 0.900 34 L HN 0.150 nan 8.230 nan 0.000 0.441 35 I N 0.692 121.273 120.570 0.019 0.000 2.145 35 I HA -0.295 3.874 4.170 -0.001 0.000 0.244 35 I C 2.715 178.838 176.117 0.011 0.000 1.075 35 I CA 1.583 62.892 61.300 0.013 0.000 1.332 35 I CB -1.867 36.134 38.000 0.003 0.000 1.033 35 I HN 0.279 nan 8.210 nan 0.000 0.410 36 S N 0.637 116.341 115.700 0.008 0.000 2.392 36 S HA -0.129 4.341 4.470 -0.001 0.000 0.232 36 S C 1.352 175.959 174.600 0.011 0.000 1.041 36 S CA 1.289 59.493 58.200 0.007 0.000 1.026 36 S CB -0.331 62.873 63.200 0.006 0.000 0.845 36 S HN 0.465 nan 8.310 nan 0.000 0.465 37 S N 1.883 117.596 115.700 0.022 0.000 3.700 37 S HA 0.204 4.673 4.470 -0.001 0.000 0.192 37 S C 0.353 174.969 174.600 0.027 0.000 1.430 37 S CA -0.440 57.776 58.200 0.027 0.000 0.999 37 S CB -0.246 62.981 63.200 0.046 0.000 1.411 37 S HN 0.513 nan 8.310 nan 0.000 0.491 38 D N 1.165 121.572 120.400 0.011 0.000 4.344 38 D HA -0.280 4.360 4.640 -0.001 0.000 0.144 38 D C -0.214 176.096 176.300 0.017 0.000 0.730 38 D CA 1.820 55.824 54.000 0.005 0.000 1.156 38 D CB -1.164 39.637 40.800 0.001 0.000 0.570 38 D HN 0.581 nan 8.370 nan 0.000 0.533 39 V N 0.410 120.346 119.914 0.036 0.000 3.727 39 V HA -0.245 3.874 4.120 -0.001 0.000 0.527 39 V C 0.749 176.859 176.094 0.027 0.000 0.682 39 V CA 1.185 63.520 62.300 0.057 0.000 2.082 39 V CB -0.849 31.019 31.823 0.075 0.000 2.487 39 V HN 0.737 nan 8.190 nan 0.000 0.516 40 N N 2.460 121.173 118.700 0.022 0.000 2.347 40 N HA 0.469 5.209 4.740 -0.001 0.000 0.253 40 N C 0.674 176.184 175.510 -0.000 0.000 1.274 40 N CA 0.367 53.410 53.050 -0.012 0.000 0.941 40 N CB 1.874 40.331 38.487 -0.049 0.000 1.200 40 N HN 0.744 nan 8.380 nan 0.000 0.514 41 V N 1.121 121.027 119.914 -0.013 0.000 3.137 41 V HA 0.059 4.179 4.120 -0.001 0.000 0.236 41 V C 2.206 178.309 176.094 0.015 0.000 1.260 41 V CA 1.169 63.472 62.300 0.005 0.000 1.244 41 V CB -0.456 31.367 31.823 0.001 0.000 1.016 41 V HN 0.818 nan 8.190 nan 0.000 0.477 42 K N 2.234 122.624 120.400 -0.016 0.000 2.081 42 K HA -0.280 4.039 4.320 -0.001 0.000 0.222 42 K C 1.656 178.281 176.600 0.042 0.000 1.055 42 K CA 3.314 59.589 56.287 -0.020 0.000 0.954 42 K CB -1.789 30.679 32.500 -0.054 0.000 0.732 42 K HN 0.708 nan 8.250 nan 0.000 0.458 43 L N -0.727 120.516 121.223 0.033 0.000 1.929 43 L HA -0.237 4.103 4.340 -0.001 0.000 0.229 43 L C 2.119 179.043 176.870 0.091 0.000 1.086 43 L CA 1.931 56.806 54.840 0.058 0.000 0.798 43 L CB -1.625 40.456 42.059 0.036 0.000 0.898 43 L HN 0.098 nan 8.230 nan 0.000 0.436 44 V N 0.244 120.192 119.914 0.056 0.000 2.408 44 V HA -0.469 3.651 4.120 -0.001 0.000 0.234 44 V C 2.301 178.438 176.094 0.072 0.000 1.047 44 V CA 2.858 65.184 62.300 0.043 0.000 1.096 44 V CB -1.373 30.476 31.823 0.044 0.000 0.917 44 V HN 0.631 nan 8.190 nan 0.000 0.479 45 F N 1.296 121.228 119.950 -0.031 0.000 2.053 45 F HA -0.353 4.174 4.527 -0.000 0.000 0.295 45 F C 2.471 178.258 175.800 -0.022 0.000 1.102 45 F CA 2.522 60.507 58.000 -0.025 0.000 1.225 45 F CB -0.770 38.217 39.000 -0.021 0.000 0.961 45 F HN 0.236 nan 8.300 nan 0.000 0.495 46 S N 0.925 116.673 115.700 0.080 0.000 2.377 46 S HA -0.271 4.199 4.470 -0.001 0.000 0.224 46 S C 1.722 176.259 174.600 -0.104 0.000 1.042 46 S CA 1.538 59.720 58.200 -0.030 0.000 1.086 46 S CB -1.127 62.107 63.200 0.056 0.000 0.995 46 S HN 0.474 nan 8.310 nan 0.000 0.428 47 L N 2.084 123.268 121.223 -0.064 0.000 1.924 47 L HA -0.224 4.115 4.340 -0.001 0.000 0.222 47 L C 2.658 179.463 176.870 -0.110 0.000 1.081 47 L CA 2.925 57.713 54.840 -0.086 0.000 0.780 47 L CB -1.796 40.210 42.059 -0.088 0.000 0.891 47 L HN 0.589 nan 8.230 nan 0.000 0.434 48 T N -1.843 112.648 114.554 -0.105 0.000 2.731 48 T HA -0.382 3.968 4.350 -0.001 0.000 0.263 48 T C 1.683 176.292 174.700 -0.152 0.000 1.033 48 T CA 2.252 64.287 62.100 -0.109 0.000 1.160 48 T CB -1.547 67.261 68.868 -0.100 0.000 0.849 48 T HN 0.623 nan 8.240 nan 0.000 0.469 49 A N 2.738 125.405 122.820 -0.255 0.000 1.823 49 A HA -0.028 4.292 4.320 -0.001 0.000 0.214 49 A C 2.266 179.748 177.584 -0.169 0.000 1.227 49 A CA 2.014 53.867 52.037 -0.308 0.000 0.616 49 A CB -1.016 17.692 19.000 -0.488 0.000 0.874 49 A HN 0.384 nan 8.150 nan 0.000 0.455 50 K N 0.073 120.388 120.400 -0.142 0.000 2.137 50 K HA -0.254 4.066 4.320 -0.001 0.000 0.216 50 K C 1.772 178.331 176.600 -0.069 0.000 1.052 50 K CA 2.257 58.490 56.287 -0.090 0.000 0.939 50 K CB -1.048 31.404 32.500 -0.080 0.000 0.724 50 K HN 0.611 nan 8.250 nan 0.000 0.465 51 I N 0.971 121.503 120.570 -0.065 0.000 2.077 51 I HA -0.413 3.757 4.170 -0.001 0.000 0.231 51 I C 2.480 178.596 176.117 -0.001 0.000 1.011 51 I CA 1.782 63.071 61.300 -0.018 0.000 1.304 51 I CB -0.504 37.498 38.000 0.004 0.000 1.019 51 I HN 0.187 nan 8.210 nan 0.000 0.388 52 K N 0.634 121.022 120.400 -0.020 0.000 2.013 52 K HA -0.286 4.034 4.320 -0.001 0.000 0.225 52 K C 1.850 178.444 176.600 -0.010 0.000 1.056 52 K CA 2.029 58.305 56.287 -0.018 0.000 0.971 52 K CB -0.773 31.693 32.500 -0.056 0.000 0.731 52 K HN 0.275 nan 8.250 nan 0.000 0.450 53 E N 0.276 120.454 120.200 -0.036 0.000 2.351 53 E HA -0.276 4.073 4.350 -0.001 0.000 0.249 53 E C 2.013 178.618 176.600 0.008 0.000 1.062 53 E CA 2.284 58.670 56.400 -0.023 0.000 1.066 53 E CB -0.336 29.342 29.700 -0.038 0.000 0.955 53 E HN 0.274 nan 8.360 nan 0.000 0.504 54 R N -0.423 120.083 120.500 0.010 0.000 2.196 54 R HA -0.249 4.091 4.340 -0.001 0.000 0.234 54 R C 2.318 178.680 176.300 0.104 0.000 1.113 54 R CA 1.969 58.094 56.100 0.042 0.000 0.899 54 R CB -1.019 29.283 30.300 0.005 0.000 0.863 54 R HN 0.161 nan 8.270 nan 0.000 0.430 55 L N 1.012 122.310 121.223 0.125 0.000 2.107 55 L HA -0.312 4.028 4.340 -0.001 0.000 0.242 55 L C 1.163 178.105 176.870 0.119 0.000 1.115 55 L CA 1.913 56.846 54.840 0.155 0.000 0.842 55 L CB -1.726 40.385 42.059 0.087 0.000 0.941 55 L HN 0.416 nan 8.230 nan 0.000 0.448 56 N N 1.337 120.078 118.700 0.068 0.000 2.747 56 N HA -0.027 4.713 4.740 -0.001 0.000 0.252 56 N C 0.482 176.023 175.510 0.052 0.000 1.352 56 N CA 0.470 53.548 53.050 0.048 0.000 0.960 56 N CB -0.073 38.429 38.487 0.026 0.000 1.303 56 N HN 0.553 nan 8.380 nan 0.000 0.518 57 K N -0.311 120.136 120.400 0.079 0.000 2.664 57 K HA 0.155 4.474 4.320 -0.001 0.000 0.151 57 K C -0.592 176.082 176.600 0.123 0.000 1.259 57 K CA -0.050 56.283 56.287 0.078 0.000 1.140 57 K CB 0.735 33.272 32.500 0.061 0.000 1.054 57 K HN 0.081 nan 8.250 nan 0.000 0.463 58 E N 0.676 120.976 120.200 0.167 0.000 2.402 58 E HA 0.343 4.693 4.350 -0.001 0.000 0.270 58 E C -1.931 174.752 176.600 0.138 0.000 1.131 58 E CA -1.154 55.400 56.400 0.256 0.000 0.884 58 E CB 1.354 31.391 29.700 0.562 0.000 1.564 58 E HN -0.042 nan 8.360 nan 0.000 0.456 59 K N -0.145 120.189 120.400 -0.110 0.000 2.639 59 K HA 0.308 4.627 4.320 -0.001 0.000 0.279 59 K C -3.276 172.315 176.600 -1.682 0.000 0.976 59 K CA -1.771 54.082 56.287 -0.723 0.000 0.861 59 K CB 0.946 33.230 32.500 -0.360 0.000 1.436 59 K HN 0.246 nan 8.250 nan 0.000 0.400 60 P HA 0.165 nan 4.420 nan 0.000 0.271 60 P C -2.264 174.727 177.300 -0.515 0.000 1.226 60 P CA -0.815 61.467 63.100 -1.363 0.000 0.765 60 P CB -0.132 31.103 31.700 -0.776 0.000 0.835 61 P HA -0.102 nan 4.420 nan 0.000 0.263 61 P C 0.395 177.588 177.300 -0.179 0.000 1.168 61 P CA 0.589 63.623 63.100 -0.110 0.000 0.759 61 P CB 0.363 32.063 31.700 -0.000 0.000 0.782 62 S N 1.579 117.171 115.700 -0.179 0.000 2.822 62 S HA -0.040 4.430 4.470 -0.001 0.000 0.251 62 S C 0.556 174.843 174.600 -0.523 0.000 1.441 62 S CA 0.481 58.517 58.200 -0.273 0.000 0.983 62 S CB -0.415 62.724 63.200 -0.102 0.000 0.910 62 S HN 0.528 nan 8.310 nan 0.000 0.557 63 V N -0.529 118.554 119.914 -1.385 0.000 5.961 63 V HA -0.183 3.937 4.120 -0.001 0.000 0.311 63 V C -0.491 175.346 176.094 -0.428 0.000 0.552 63 V CA 0.934 62.578 62.300 -1.093 0.000 0.641 63 V CB -2.138 29.413 31.823 -0.454 0.000 0.286 63 V HN 0.655 nan 8.190 nan 0.000 0.939 64 L N 0.121 121.147 121.223 -0.328 0.000 4.057 64 L HA 0.406 4.746 4.340 -0.001 0.000 0.264 64 L C -0.043 176.789 176.870 -0.063 0.000 1.024 64 L CA -0.461 54.309 54.840 -0.117 0.000 1.268 64 L CB 1.185 43.208 42.059 -0.062 0.000 2.019 64 L HN 0.346 nan 8.230 nan 0.000 0.637 65 E N 3.595 123.787 120.200 -0.013 0.000 2.765 65 E HA -0.067 4.283 4.350 -0.001 0.000 0.256 65 E C 0.833 177.457 176.600 0.041 0.000 0.935 65 E CA 0.304 56.702 56.400 -0.004 0.000 0.954 65 E CB 0.239 29.951 29.700 0.020 0.000 0.908 65 E HN 0.508 nan 8.360 nan 0.000 0.500 66 R N 3.769 124.254 120.500 -0.024 0.000 2.113 66 R HA -0.204 4.136 4.340 -0.001 0.000 0.231 66 R C 1.695 178.214 176.300 0.364 0.000 1.129 66 R CA 1.532 57.663 56.100 0.051 0.000 0.915 66 R CB -0.495 29.767 30.300 -0.064 0.000 0.837 66 R HN 0.435 nan 8.270 nan 0.000 0.430 67 K N 0.718 121.361 120.400 0.405 0.000 2.091 67 K HA -0.334 3.986 4.320 -0.001 0.000 0.225 67 K C 2.018 179.082 176.600 0.774 0.000 1.028 67 K CA 2.461 59.236 56.287 0.813 0.000 0.965 67 K CB -0.376 32.424 32.500 0.501 0.000 0.786 67 K HN 0.386 nan 8.250 nan 0.000 0.459 68 E N -0.130 120.364 120.200 0.491 0.000 2.002 68 E HA -0.277 4.073 4.350 -0.001 0.000 0.213 68 E C 1.686 178.488 176.600 0.338 0.000 1.024 68 E CA 1.628 58.224 56.400 0.327 0.000 0.876 68 E CB -0.682 29.153 29.700 0.225 0.000 0.799 68 E HN 0.540 nan 8.360 nan 0.000 0.497 69 W N 2.381 123.761 121.300 0.135 0.000 2.262 69 W HA -0.398 4.261 4.660 -0.001 0.000 0.349 69 W C 1.922 178.534 176.519 0.155 0.000 1.437 69 W CA 2.199 59.613 57.345 0.116 0.000 1.392 69 W CB -1.349 28.180 29.460 0.114 0.000 1.078 69 W HN 0.228 nan 8.180 nan 0.000 0.470 70 F N 1.992 122.171 119.950 0.382 0.000 2.068 70 F HA -0.396 4.131 4.527 -0.001 0.000 0.289 70 F C 2.267 177.976 175.800 -0.151 0.000 1.089 70 F CA 3.017 61.083 58.000 0.110 0.000 1.263 70 F CB -1.463 37.624 39.000 0.145 0.000 0.955 70 F HN -0.054 nan 8.300 nan 0.000 0.501 71 I N 1.199 121.595 120.570 -0.290 0.000 2.039 71 I HA -0.359 3.810 4.170 -0.001 0.000 0.233 71 I C 2.911 178.884 176.117 -0.240 0.000 1.040 71 I CA 2.079 63.110 61.300 -0.449 0.000 1.308 71 I CB -2.151 35.643 38.000 -0.343 0.000 1.035 71 I HN 0.421 nan 8.210 nan 0.000 0.392 72 S N 1.936 117.558 115.700 -0.130 0.000 2.429 72 S HA -0.277 4.192 4.470 -0.001 0.000 0.251 72 S C 1.954 176.415 174.600 -0.231 0.000 1.104 72 S CA 2.183 60.322 58.200 -0.102 0.000 1.130 72 S CB -1.163 61.951 63.200 -0.145 0.000 1.000 72 S HN 0.365 nan 8.310 nan 0.000 0.449 73 I N 3.396 123.762 120.570 -0.339 0.000 2.113 73 I HA -0.102 4.067 4.170 -0.001 0.000 0.238 73 I C 2.932 178.905 176.117 -0.240 0.000 1.070 73 I CA 1.451 62.547 61.300 -0.341 0.000 1.332 73 I CB -2.429 35.356 38.000 -0.357 0.000 1.044 73 I HN 0.522 nan 8.210 nan 0.000 0.402 74 V N 1.138 120.897 119.914 -0.259 0.000 2.217 74 V HA -0.400 3.720 4.120 -0.001 0.000 0.248 74 V C 2.585 178.604 176.094 -0.126 0.000 1.050 74 V CA 2.211 64.372 62.300 -0.231 0.000 1.007 74 V CB -1.748 29.797 31.823 -0.462 0.000 0.639 74 V HN 0.497 nan 8.190 nan 0.000 0.452 75 Y N 1.629 121.771 120.300 -0.265 0.000 1.967 75 Y HA -0.425 4.124 4.550 -0.001 0.000 0.260 75 Y C 2.668 178.464 175.900 -0.172 0.000 1.181 75 Y CA 2.349 60.324 58.100 -0.208 0.000 1.097 75 Y CB -0.820 37.522 38.460 -0.197 0.000 0.934 75 Y HN 0.549 nan 8.280 nan 0.000 0.492 76 D N 0.303 120.400 120.400 -0.504 0.000 2.723 76 D HA -0.323 4.316 4.640 -0.001 0.000 0.208 76 D C 1.811 177.884 176.300 -0.379 0.000 1.050 76 D CA 2.512 56.151 54.000 -0.601 0.000 0.893 76 D CB -0.400 40.168 40.800 -0.387 0.000 1.062 76 D HN 0.497 nan 8.370 nan 0.000 0.478 77 E N -0.107 119.951 120.200 -0.237 0.000 2.268 77 E HA -0.040 4.310 4.350 -0.001 0.000 0.195 77 E C 2.213 178.718 176.600 -0.158 0.000 0.995 77 E CA 0.109 56.406 56.400 -0.171 0.000 0.836 77 E CB -0.306 29.310 29.700 -0.140 0.000 0.763 77 E HN 0.479 nan 8.360 nan 0.000 0.491 78 L N -0.139 121.002 121.223 -0.137 0.000 2.012 78 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 78 L C 2.184 178.989 176.870 -0.108 0.000 1.073 78 L CA 1.239 55.977 54.840 -0.169 0.000 0.748 78 L CB -0.903 41.130 42.059 -0.044 0.000 0.891 78 L HN 0.070 nan 8.230 nan 0.000 0.431 79 S N 0.438 116.136 115.700 -0.003 0.000 2.482 79 S HA -0.282 4.188 4.470 -0.001 0.000 0.226 79 S C 1.857 176.489 174.600 0.053 0.000 1.048 79 S CA 1.549 59.789 58.200 0.066 0.000 1.158 79 S CB -0.493 62.657 63.200 -0.082 0.000 1.130 79 S HN 0.285 nan 8.310 nan 0.000 0.413 80 K N 0.660 121.045 120.400 -0.026 0.000 2.097 80 K HA -0.253 4.067 4.320 -0.001 0.000 0.214 80 K C 2.184 178.791 176.600 0.012 0.000 1.052 80 K CA 1.772 58.054 56.287 -0.009 0.000 0.932 80 K CB -0.760 31.708 32.500 -0.053 0.000 0.716 80 K HN 0.347 nan 8.250 nan 0.000 0.455 81 L N 0.318 121.498 121.223 -0.073 0.000 1.997 81 L HA -0.182 4.158 4.340 -0.001 0.000 0.216 81 L C 1.151 178.030 176.870 0.015 0.000 1.074 81 L CA 1.895 56.652 54.840 -0.137 0.000 0.763 81 L CB -0.635 41.193 42.059 -0.385 0.000 0.890 81 L HN -0.061 nan 8.230 nan 0.000 0.434 82 F N 0.291 120.307 119.950 0.110 0.000 2.317 82 F HA 0.517 5.044 4.527 -0.001 0.000 0.266 82 F C 1.834 177.725 175.800 0.151 0.000 0.913 82 F CA -1.123 56.965 58.000 0.147 0.000 1.117 82 F CB -1.212 37.932 39.000 0.240 0.000 1.980 82 F HN -0.097 nan 8.300 nan 0.000 0.600 83 G N 0.728 109.821 108.800 0.488 0.000 2.729 83 G HA2 0.268 4.228 3.960 -0.001 0.000 0.275 83 G HA3 0.268 4.228 3.960 -0.001 0.000 0.275 83 G C 1.074 176.135 174.900 0.268 0.000 0.677 83 G CA 0.399 45.724 45.100 0.375 0.000 2.102 83 G HN 0.886 nan 8.290 nan 0.000 0.567 84 G N 1.275 110.185 108.800 0.182 0.000 4.033 84 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.243 84 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.243 84 G C 0.222 175.161 174.900 0.065 0.000 0.867 84 G CA 1.156 46.312 45.100 0.095 0.000 0.718 84 G HN 0.519 nan 8.290 nan 0.000 1.461 85 D N -1.210 119.215 120.400 0.042 0.000 2.738 85 D HA 0.515 5.155 4.640 -0.001 0.000 0.218 85 D C -1.051 175.258 176.300 0.015 0.000 1.345 85 D CA -0.363 53.646 54.000 0.015 0.000 0.943 85 D CB 1.580 42.372 40.800 -0.013 0.000 1.514 85 D HN 0.266 nan 8.370 nan 0.000 0.585 86 K N 2.459 122.866 120.400 0.011 0.000 2.578 86 K HA 0.130 4.450 4.320 -0.001 0.000 0.263 86 K C -1.515 175.081 176.600 -0.007 0.000 0.973 86 K CA -0.454 55.840 56.287 0.011 0.000 0.909 86 K CB 1.648 34.166 32.500 0.031 0.000 1.326 86 K HN 0.268 nan 8.250 nan 0.000 0.440 87 E N 5.909 126.098 120.200 -0.018 0.000 1.941 87 E HA 0.247 4.596 4.350 -0.001 0.000 0.275 87 E C -2.133 174.454 176.600 -0.022 0.000 1.113 87 E CA -2.084 54.293 56.400 -0.039 0.000 0.878 87 E CB 0.476 30.156 29.700 -0.033 0.000 1.070 87 E HN 0.251 nan 8.360 nan 0.000 0.399 88 P HA -0.131 nan 4.420 nan 0.000 0.263 88 P C -0.822 176.472 177.300 -0.010 0.000 1.162 88 P CA 0.408 63.498 63.100 -0.016 0.000 0.758 88 P CB 0.362 32.044 31.700 -0.031 0.000 0.773 89 N N 2.625 121.329 118.700 0.005 0.000 2.955 89 N HA 0.110 4.850 4.740 -0.001 0.000 0.242 89 N C 1.010 176.540 175.510 0.033 0.000 1.123 89 N CA -0.417 52.647 53.050 0.023 0.000 0.949 89 N CB 0.885 39.388 38.487 0.026 0.000 1.214 89 N HN 0.254 nan 8.380 nan 0.000 0.504 90 V N -1.594 118.364 119.914 0.074 0.000 3.573 90 V HA 0.175 4.294 4.120 -0.001 0.000 0.270 90 V C 0.280 176.482 176.094 0.181 0.000 1.221 90 V CA 0.286 62.688 62.300 0.170 0.000 1.163 90 V CB -0.750 31.285 31.823 0.353 0.000 0.847 90 V HN 0.135 nan 8.190 nan 0.000 0.468 91 N N 1.652 120.396 118.700 0.073 0.000 2.476 91 N HA 0.494 5.234 4.740 -0.001 0.000 0.276 91 N C -2.711 172.655 175.510 -0.240 0.000 1.204 91 N CA -1.556 51.471 53.050 -0.038 0.000 0.974 91 N CB 0.073 38.580 38.487 0.034 0.000 1.204 91 N HN 0.172 nan 8.380 nan 0.000 0.543 92 P HA -0.082 nan 4.420 nan 0.000 0.257 92 P C -0.137 177.104 177.300 -0.099 0.000 1.153 92 P CA 0.493 63.354 63.100 -0.399 0.000 0.762 92 P CB 0.410 31.928 31.700 -0.303 0.000 0.743 93 T N 2.104 116.736 114.554 0.129 0.000 2.976 93 T HA -0.008 4.341 4.350 -0.001 0.000 0.257 93 T C 0.896 175.738 174.700 0.238 0.000 1.051 93 T CA 0.919 63.183 62.100 0.273 0.000 1.141 93 T CB 0.041 69.200 68.868 0.485 0.000 0.881 93 T HN 0.624 nan 8.240 nan 0.000 0.461 94 K N -0.214 120.417 120.400 0.385 0.000 2.522 94 K HA 0.523 4.842 4.320 -0.001 0.000 0.270 94 K C -2.303 174.471 176.600 0.291 0.000 0.926 94 K CA -0.737 55.673 56.287 0.205 0.000 0.730 94 K CB 0.684 33.239 32.500 0.091 0.000 1.418 94 K HN 0.040 nan 8.250 nan 0.000 0.337 95 L N 0.760 122.077 121.223 0.158 0.000 2.506 95 L HA 0.512 4.852 4.340 -0.001 0.000 0.257 95 L C -2.242 174.668 176.870 0.067 0.000 0.964 95 L CA -1.051 53.884 54.840 0.158 0.000 0.836 95 L CB 1.479 43.590 42.059 0.087 0.000 1.384 95 L HN 0.752 nan 8.230 nan 0.000 0.410 96 P HA 0.460 nan 4.420 nan 0.000 0.342 96 P C -1.183 176.222 177.300 0.174 0.000 1.369 96 P CA 0.059 63.227 63.100 0.112 0.000 0.800 96 P CB 0.859 32.605 31.700 0.077 0.000 1.884 97 F N -2.500 117.410 119.950 -0.066 0.000 2.662 97 F HA 0.458 4.985 4.527 -0.001 0.000 0.312 97 F C -0.504 175.257 175.800 -0.066 0.000 1.113 97 F CA -0.764 57.190 58.000 -0.077 0.000 0.951 97 F CB 1.545 40.472 39.000 -0.121 0.000 1.344 97 F HN -0.025 nan 8.300 nan 0.000 0.462 98 I N 4.132 124.709 120.570 0.011 0.000 2.428 98 I HA 0.294 4.463 4.170 -0.001 0.000 0.279 98 I C -1.075 175.094 176.117 0.086 0.000 1.040 98 I CA -0.480 60.820 61.300 -0.001 0.000 1.171 98 I CB 0.982 38.906 38.000 -0.126 0.000 1.312 98 I HN 0.226 nan 8.210 nan 0.000 0.470 99 I N 6.287 126.907 120.570 0.084 0.000 2.269 99 I HA 0.211 4.381 4.170 -0.001 0.000 0.293 99 I C 0.264 176.407 176.117 0.044 0.000 1.106 99 I CA -0.260 61.092 61.300 0.087 0.000 1.248 99 I CB 0.839 38.885 38.000 0.077 0.000 1.444 99 I HN 0.553 nan 8.210 nan 0.000 0.497 100 M N 6.841 126.464 119.600 0.038 0.000 2.156 100 M HA 0.243 4.722 4.480 -0.001 0.000 0.345 100 M C -1.154 175.163 176.300 0.029 0.000 1.398 100 M CA -0.084 55.225 55.300 0.015 0.000 1.148 100 M CB 0.281 32.881 32.600 -0.001 0.000 1.663 100 M HN 0.249 nan 8.290 nan 0.000 0.464 101 L N 8.348 129.579 121.223 0.012 0.000 2.321 101 L HA 0.359 4.699 4.340 -0.001 0.000 0.272 101 L C -0.728 176.124 176.870 -0.030 0.000 1.050 101 L CA -0.432 54.411 54.840 0.006 0.000 0.893 101 L CB 0.870 42.938 42.059 0.014 0.000 1.272 101 L HN 0.609 nan 8.230 nan 0.000 0.435 102 V N 1.856 121.732 119.914 -0.063 0.000 2.432 102 V HA 0.871 4.991 4.120 -0.001 0.000 0.271 102 V C 0.476 176.493 176.094 -0.127 0.000 1.046 102 V CA -0.398 61.832 62.300 -0.117 0.000 0.945 102 V CB 0.766 32.466 31.823 -0.205 0.000 0.992 102 V HN 0.740 nan 8.190 nan 0.000 0.471 103 G N 3.528 112.254 108.800 -0.124 0.000 2.542 103 G HA2 0.617 4.577 3.960 -0.001 0.000 0.311 103 G HA3 0.617 4.577 3.960 -0.001 0.000 0.311 103 G C -0.085 174.701 174.900 -0.189 0.000 1.298 103 G CA -0.141 44.880 45.100 -0.132 0.000 0.973 103 G HN 1.382 nan 8.290 nan 0.000 0.487 104 V N -0.127 119.636 119.914 -0.252 0.000 4.245 104 V HA 0.210 4.329 4.120 -0.001 0.000 0.242 104 V C 1.181 177.092 176.094 -0.305 0.000 0.851 104 V CA 0.229 62.290 62.300 -0.398 0.000 0.871 104 V CB -0.376 30.990 31.823 -0.761 0.000 1.057 104 V HN 0.683 nan 8.190 nan 0.000 0.341 105 Q N 0.819 120.423 119.800 -0.327 0.000 2.651 105 Q HA 0.242 4.582 4.340 -0.001 0.000 0.224 105 Q C 0.793 176.727 176.000 -0.111 0.000 1.094 105 Q CA 0.764 56.468 55.803 -0.164 0.000 1.018 105 Q CB 0.387 29.086 28.738 -0.064 0.000 1.292 105 Q HN 1.088 nan 8.270 nan 0.000 0.588 106 G N 0.470 109.233 108.800 -0.062 0.000 2.277 106 G HA2 0.108 4.068 3.960 -0.001 0.000 0.379 106 G HA3 0.108 4.068 3.960 -0.001 0.000 0.379 106 G C -0.854 174.037 174.900 -0.015 0.000 1.354 106 G CA 0.584 45.661 45.100 -0.038 0.000 1.158 106 G HN 0.874 nan 8.290 nan 0.000 0.629 107 S N -2.447 113.250 115.700 -0.005 0.000 3.634 107 S HA 0.274 4.743 4.470 -0.001 0.000 0.830 107 S C 0.981 175.581 174.600 0.000 0.000 0.425 107 S CA 0.888 59.093 58.200 0.008 0.000 1.429 107 S CB -1.308 61.914 63.200 0.037 0.000 0.843 107 S HN 2.754 nan 8.310 nan 0.000 1.111 108 G N 2.216 111.013 108.800 -0.006 0.000 2.396 108 G HA2 -0.445 3.515 3.960 -0.001 0.000 0.242 108 G HA3 -0.445 3.515 3.960 -0.001 0.000 0.242 108 G C 0.912 175.806 174.900 -0.010 0.000 1.069 108 G CA 1.401 46.496 45.100 -0.008 0.000 0.633 108 G HN 1.247 nan 8.290 nan 0.000 0.517 109 K N 0.448 120.839 120.400 -0.016 0.000 2.097 109 K HA -0.312 4.008 4.320 -0.001 0.000 0.217 109 K C 2.446 179.033 176.600 -0.022 0.000 0.806 109 K CA 4.262 60.533 56.287 -0.026 0.000 1.017 109 K CB -1.463 31.017 32.500 -0.032 0.000 0.803 109 K HN 1.054 nan 8.250 nan 0.000 0.628 110 T N -1.511 113.028 114.554 -0.024 0.000 2.634 110 T HA -0.087 4.263 4.350 -0.001 0.000 0.243 110 T C 1.746 176.440 174.700 -0.011 0.000 1.121 110 T CA 3.243 65.329 62.100 -0.023 0.000 1.315 110 T CB -1.392 67.458 68.868 -0.030 0.000 0.944 110 T HN 0.747 nan 8.240 nan 0.000 0.402 111 T N 1.236 115.783 114.554 -0.012 0.000 1.696 111 T HA -0.404 3.946 4.350 -0.001 0.000 0.110 111 T C 2.059 176.756 174.700 -0.004 0.000 1.926 111 T CA 4.769 66.861 62.100 -0.012 0.000 0.857 111 T CB -2.618 66.240 68.868 -0.017 0.000 0.808 111 T HN 1.380 nan 8.240 nan 0.000 0.389 112 T N 2.037 116.588 114.554 -0.005 0.000 1.861 112 T HA -0.424 3.926 4.350 -0.001 0.000 0.138 112 T C 2.211 176.925 174.700 0.023 0.000 1.819 112 T CA 3.893 65.997 62.100 0.006 0.000 0.868 112 T CB -1.859 67.019 68.868 0.018 0.000 0.774 112 T HN 2.054 nan 8.240 nan 0.000 0.416 113 A N 2.829 125.670 122.820 0.036 0.000 1.888 113 A HA -0.176 4.144 4.320 -0.001 0.000 0.249 113 A C 2.872 180.502 177.584 0.076 0.000 2.120 113 A CA 4.208 56.277 52.037 0.055 0.000 0.772 113 A CB -2.106 16.914 19.000 0.032 0.000 0.844 113 A HN 1.803 nan 8.150 nan 0.000 0.525 114 G N -0.716 108.117 108.800 0.055 0.000 2.988 114 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.204 114 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.204 114 G C 1.383 176.381 174.900 0.162 0.000 1.378 114 G CA 1.615 46.761 45.100 0.076 0.000 0.781 114 G HN 0.714 nan 8.290 nan 0.000 0.738 115 K N 0.258 120.715 120.400 0.094 0.000 2.163 115 K HA -0.251 4.069 4.320 -0.001 0.000 0.210 115 K C 2.385 179.225 176.600 0.400 0.000 1.048 115 K CA 1.606 58.052 56.287 0.265 0.000 0.928 115 K CB -0.571 31.947 32.500 0.030 0.000 0.716 115 K HN 0.328 nan 8.250 nan 0.000 0.459 116 L N 1.111 122.437 121.223 0.172 0.000 1.933 116 L HA -0.221 4.119 4.340 -0.001 0.000 0.220 116 L C 2.305 179.376 176.870 0.335 0.000 1.078 116 L CA 2.391 57.332 54.840 0.169 0.000 0.773 116 L CB -1.235 40.905 42.059 0.135 0.000 0.890 116 L HN 0.165 nan 8.230 nan 0.000 0.434 117 A N -0.932 122.040 122.820 0.255 0.000 1.849 117 A HA -0.328 3.992 4.320 -0.001 0.000 0.216 117 A C 2.241 179.940 177.584 0.192 0.000 1.225 117 A CA 2.522 54.685 52.037 0.210 0.000 0.653 117 A CB -1.785 17.294 19.000 0.131 0.000 0.844 117 A HN 0.853 nan 8.150 nan 0.000 0.453 118 Y N 0.103 120.451 120.300 0.080 0.000 2.130 118 Y HA -0.435 4.115 4.550 -0.001 0.000 0.245 118 Y C 1.925 177.864 175.900 0.066 0.000 1.287 118 Y CA 2.998 61.134 58.100 0.059 0.000 1.047 118 Y CB -1.366 37.123 38.460 0.048 0.000 0.849 118 Y HN 0.464 nan 8.280 nan 0.000 0.517 119 F N 0.091 119.741 119.950 -0.499 0.000 2.043 119 F HA -0.332 4.195 4.527 -0.000 0.000 0.297 119 F C 2.023 177.553 175.800 -0.450 0.000 1.118 119 F CA 2.236 59.822 58.000 -0.689 0.000 1.202 119 F CB -1.576 37.154 39.000 -0.451 0.000 0.965 119 F HN 0.252 nan 8.300 nan 0.000 0.482 120 Y N 0.589 120.299 120.300 -0.983 0.000 2.403 120 Y HA -0.183 4.367 4.550 -0.001 0.000 0.291 120 Y C 2.646 178.333 175.900 -0.356 0.000 1.143 120 Y CA 1.593 59.167 58.100 -0.877 0.000 1.257 120 Y CB -0.470 37.679 38.460 -0.518 0.000 0.984 120 Y HN 0.217 nan 8.280 nan 0.000 0.550 121 K N 1.256 121.572 120.400 -0.140 0.000 2.062 121 K HA -0.155 4.165 4.320 -0.001 0.000 0.205 121 K C 1.207 177.702 176.600 -0.175 0.000 1.051 121 K CA 1.125 57.353 56.287 -0.098 0.000 0.941 121 K CB -0.115 32.344 32.500 -0.067 0.000 0.719 121 K HN 0.088 nan 8.250 nan 0.000 0.440 122 K N 0.882 121.123 120.400 -0.266 0.000 2.968 122 K HA 0.056 4.375 4.320 -0.001 0.000 0.249 122 K C 0.334 176.806 176.600 -0.214 0.000 1.062 122 K CA -0.042 56.106 56.287 -0.232 0.000 1.215 122 K CB 0.291 32.622 32.500 -0.283 0.000 1.097 122 K HN 0.083 nan 8.250 nan 0.000 0.462 123 R N -1.506 118.875 120.500 -0.198 0.000 2.612 123 R HA 0.114 4.454 4.340 -0.001 0.000 0.260 123 R C 0.419 176.553 176.300 -0.277 0.000 0.943 123 R CA 0.599 56.643 56.100 -0.094 0.000 1.036 123 R CB 1.112 31.408 30.300 -0.006 0.000 1.520 123 R HN 0.303 nan 8.270 nan 0.000 0.563 124 G N 1.580 110.132 108.800 -0.413 0.000 2.467 124 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.242 124 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.242 124 G C -0.796 173.419 174.900 -1.142 0.000 1.127 124 G CA -0.269 44.425 45.100 -0.676 0.000 0.924 124 G HN 0.197 nan 8.290 nan 0.000 0.499 125 Y N -1.131 119.129 120.300 -0.067 0.000 2.553 125 Y HA 0.599 5.149 4.550 -0.000 0.000 0.347 125 Y C 0.270 176.144 175.900 -0.044 0.000 1.019 125 Y CA -1.547 56.519 58.100 -0.057 0.000 1.032 125 Y CB 1.362 39.773 38.460 -0.081 0.000 1.284 125 Y HN -0.028 nan 8.280 nan 0.000 0.466 126 K N 2.980 123.463 120.400 0.137 0.000 2.166 126 K HA 0.180 4.500 4.320 -0.001 0.000 0.273 126 K C 0.608 177.247 176.600 0.065 0.000 1.095 126 K CA -0.063 56.274 56.287 0.082 0.000 0.985 126 K CB -0.758 31.793 32.500 0.085 0.000 1.172 126 K HN 0.633 nan 8.250 nan 0.000 0.401 127 V N 0.343 120.280 119.914 0.039 0.000 3.254 127 V HA 0.485 4.604 4.120 -0.001 0.000 0.163 127 V C 0.801 176.855 176.094 -0.066 0.000 0.803 127 V CA 0.179 62.475 62.300 -0.008 0.000 1.254 127 V CB -1.070 30.756 31.823 0.005 0.000 0.935 127 V HN 0.812 nan 8.190 nan 0.000 0.363 128 G N -0.564 108.160 108.800 -0.128 0.000 2.760 128 G HA2 0.408 4.367 3.960 -0.001 0.000 0.540 128 G HA3 0.408 4.367 3.960 -0.001 0.000 0.540 128 G C -1.635 173.015 174.900 -0.415 0.000 1.476 128 G CA -0.358 44.537 45.100 -0.340 0.000 0.949 128 G HN 0.976 nan 8.290 nan 0.000 0.633 129 L N 0.844 121.876 121.223 -0.318 0.000 2.303 129 L HA 0.971 5.311 4.340 -0.001 0.000 0.256 129 L C 0.098 176.908 176.870 -0.100 0.000 1.034 129 L CA -1.374 53.352 54.840 -0.190 0.000 0.832 129 L CB 2.249 44.273 42.059 -0.058 0.000 1.403 129 L HN 0.642 nan 8.230 nan 0.000 0.419 130 V N -0.185 119.703 119.914 -0.042 0.000 2.891 130 V HA 0.640 4.759 4.120 -0.001 0.000 0.304 130 V C -0.440 175.623 176.094 -0.052 0.000 1.171 130 V CA -1.018 61.292 62.300 0.016 0.000 0.943 130 V CB 1.987 33.871 31.823 0.101 0.000 1.037 130 V HN 0.853 nan 8.190 nan 0.000 0.427 131 A N 3.016 125.769 122.820 -0.112 0.000 2.655 131 A HA 0.584 4.903 4.320 -0.001 0.000 0.297 131 A C 0.885 178.362 177.584 -0.180 0.000 1.461 131 A CA 0.527 52.435 52.037 -0.215 0.000 1.146 131 A CB -0.238 18.485 19.000 -0.463 0.000 1.108 131 A HN 1.504 nan 8.150 nan 0.000 0.550 132 A N 3.333 126.088 122.820 -0.109 0.000 3.258 132 A HA 0.478 4.798 4.320 -0.001 0.000 0.275 132 A C -0.183 177.373 177.584 -0.046 0.000 1.452 132 A CA -0.282 51.716 52.037 -0.064 0.000 1.120 132 A CB -0.080 18.904 19.000 -0.027 0.000 1.107 132 A HN 0.663 nan 8.150 nan 0.000 0.651 133 D N 0.429 120.779 120.400 -0.084 0.000 2.861 133 D HA 0.306 4.945 4.640 -0.001 0.000 0.216 133 D C -1.012 175.248 176.300 -0.066 0.000 1.323 133 D CA -0.111 53.885 54.000 -0.008 0.000 0.917 133 D CB 2.170 42.964 40.800 -0.009 0.000 1.582 133 D HN 0.304 nan 8.370 nan 0.000 0.576 134 V N 0.791 120.660 119.914 -0.075 0.000 2.384 134 V HA 0.465 4.585 4.120 -0.001 0.000 0.257 134 V C -0.832 175.007 176.094 -0.424 0.000 0.969 134 V CA -0.290 61.871 62.300 -0.231 0.000 0.910 134 V CB -0.316 31.338 31.823 -0.282 0.000 1.150 134 V HN 0.570 nan 8.190 nan 0.000 0.481 135 Y N 0.759 121.029 120.300 -0.051 0.000 2.855 135 Y HA 0.442 4.992 4.550 -0.000 0.000 0.251 135 Y C 1.215 177.096 175.900 -0.032 0.000 1.152 135 Y CA -0.574 57.502 58.100 -0.039 0.000 1.201 135 Y CB 0.497 38.931 38.460 -0.044 0.000 1.392 135 Y HN 0.372 nan 8.280 nan 0.000 0.470 136 R N 3.052 123.648 120.500 0.160 0.000 2.346 136 R HA 0.278 4.618 4.340 -0.001 0.000 0.311 136 R C -1.910 174.409 176.300 0.032 0.000 0.983 136 R CA -1.681 54.462 56.100 0.072 0.000 0.880 136 R CB 0.851 31.180 30.300 0.048 0.000 1.100 136 R HN 0.015 nan 8.270 nan 0.000 0.453 137 P HA -0.290 nan 4.420 nan 0.000 0.230 137 P C 0.245 177.568 177.300 0.037 0.000 0.853 137 P CA 1.185 64.309 63.100 0.039 0.000 1.096 137 P CB -0.318 31.406 31.700 0.040 0.000 0.677 138 A N -0.168 122.677 122.820 0.042 0.000 2.009 138 A HA 0.061 4.381 4.320 -0.001 0.000 0.208 138 A C 1.682 179.264 177.584 -0.003 0.000 1.647 138 A CA 1.105 53.173 52.037 0.052 0.000 1.850 138 A CB -1.563 17.459 19.000 0.037 0.000 0.651 138 A HN 0.534 nan 8.150 nan 0.000 0.688 139 A N 0.684 123.433 122.820 -0.117 0.000 2.848 139 A HA 0.079 4.399 4.320 -0.001 0.000 0.181 139 A C 1.543 178.961 177.584 -0.276 0.000 1.005 139 A CA 1.624 53.427 52.037 -0.391 0.000 1.013 139 A CB -1.298 17.104 19.000 -0.998 0.000 0.808 139 A HN 0.852 nan 8.150 nan 0.000 0.570 140 Y N 0.728 121.017 120.300 -0.020 0.000 1.827 140 Y HA -0.251 4.299 4.550 -0.000 0.000 0.201 140 Y C 1.575 177.473 175.900 -0.003 0.000 0.995 140 Y CA 0.881 58.973 58.100 -0.013 0.000 0.948 140 Y CB -2.011 36.439 38.460 -0.017 0.000 0.858 140 Y HN 0.695 nan 8.280 nan 0.000 0.559 141 D N -0.385 120.225 120.400 0.351 0.000 3.897 141 D HA -0.450 4.189 4.640 -0.001 0.000 0.255 141 D C 1.847 178.206 176.300 0.098 0.000 0.707 141 D CA 2.033 56.137 54.000 0.173 0.000 0.793 141 D CB -1.201 39.701 40.800 0.170 0.000 0.354 141 D HN 0.567 nan 8.370 nan 0.000 0.267 142 Q N 0.269 120.107 119.800 0.064 0.000 2.208 142 Q HA -0.373 3.967 4.340 -0.001 0.000 0.219 142 Q C 2.174 178.193 176.000 0.033 0.000 1.027 142 Q CA 3.055 58.880 55.803 0.036 0.000 0.925 142 Q CB -0.382 28.369 28.738 0.021 0.000 1.006 142 Q HN 0.643 nan 8.270 nan 0.000 0.415 143 L N 0.030 121.274 121.223 0.035 0.000 1.961 143 L HA -0.126 4.214 4.340 -0.001 0.000 0.209 143 L C 2.728 179.629 176.870 0.052 0.000 1.075 143 L CA 2.299 57.157 54.840 0.030 0.000 0.749 143 L CB -1.681 40.386 42.059 0.013 0.000 0.890 143 L HN 0.472 nan 8.230 nan 0.000 0.433 144 L N -0.613 120.662 121.223 0.087 0.000 2.272 144 L HA -0.440 3.900 4.340 -0.001 0.000 0.233 144 L C 2.363 179.274 176.870 0.068 0.000 1.125 144 L CA 2.429 57.329 54.840 0.100 0.000 0.851 144 L CB -1.243 40.888 42.059 0.120 0.000 0.933 144 L HN 0.643 nan 8.230 nan 0.000 0.452 145 Q N 0.503 120.335 119.800 0.053 0.000 1.131 145 Q HA -0.295 4.045 4.340 -0.001 0.000 0.728 145 Q C 2.184 178.206 176.000 0.037 0.000 0.949 145 Q CA 2.608 58.433 55.803 0.037 0.000 0.850 145 Q CB -1.236 27.517 28.738 0.025 0.000 0.916 145 Q HN 0.818 nan 8.270 nan 0.000 0.288 146 L N -0.879 120.360 121.223 0.027 0.000 2.244 146 L HA -0.356 3.983 4.340 -0.001 0.000 0.239 146 L C 2.244 179.141 176.870 0.046 0.000 1.131 146 L CA 2.453 57.309 54.840 0.027 0.000 0.854 146 L CB -2.291 39.779 42.059 0.019 0.000 0.951 146 L HN 0.552 nan 8.230 nan 0.000 0.449 147 G N 1.464 110.297 108.800 0.054 0.000 2.816 147 G HA2 -0.468 3.492 3.960 -0.001 0.000 0.229 147 G HA3 -0.468 3.492 3.960 -0.001 0.000 0.229 147 G C 1.330 176.268 174.900 0.063 0.000 1.158 147 G CA 2.046 47.184 45.100 0.065 0.000 0.761 147 G HN 0.805 nan 8.290 nan 0.000 0.636 148 N N 0.082 118.816 118.700 0.056 0.000 2.197 148 N HA -0.081 4.658 4.740 -0.001 0.000 0.184 148 N C 1.972 177.509 175.510 0.044 0.000 1.030 148 N CA 1.389 54.469 53.050 0.050 0.000 0.851 148 N CB -0.899 37.614 38.487 0.044 0.000 1.003 148 N HN 0.415 nan 8.380 nan 0.000 0.430 149 Q N 1.353 121.177 119.800 0.039 0.000 2.632 149 Q HA -0.086 4.254 4.340 -0.001 0.000 0.220 149 Q C 1.379 177.403 176.000 0.041 0.000 0.980 149 Q CA 0.731 56.554 55.803 0.032 0.000 0.934 149 Q CB -0.297 28.454 28.738 0.023 0.000 0.979 149 Q HN 0.830 nan 8.270 nan 0.000 0.557 150 I N -6.328 114.275 120.570 0.056 0.000 4.670 150 I HA 0.407 4.577 4.170 -0.001 0.000 0.339 150 I C 0.846 177.006 176.117 0.073 0.000 1.310 150 I CA 0.387 61.736 61.300 0.082 0.000 1.288 150 I CB 0.800 38.870 38.000 0.116 0.000 1.427 150 I HN 0.008 nan 8.210 nan 0.000 0.494 151 G N 2.122 110.955 108.800 0.056 0.000 2.204 151 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.244 151 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.244 151 G C -0.287 174.643 174.900 0.050 0.000 1.062 151 G CA 0.147 45.275 45.100 0.046 0.000 0.798 151 G HN 0.429 nan 8.290 nan 0.000 0.496 152 V N 1.061 121.010 119.914 0.059 0.000 2.445 152 V HA 0.337 4.457 4.120 -0.001 0.000 0.283 152 V C 0.645 176.782 176.094 0.072 0.000 1.014 152 V CA -0.476 61.861 62.300 0.062 0.000 0.852 152 V CB 1.471 33.332 31.823 0.063 0.000 1.021 152 V HN 0.641 nan 8.190 nan 0.000 0.435 153 Q N 2.686 122.536 119.800 0.083 0.000 2.700 153 Q HA 0.425 4.764 4.340 -0.001 0.000 0.232 153 Q C -0.738 175.338 176.000 0.125 0.000 1.110 153 Q CA 0.410 56.279 55.803 0.110 0.000 1.026 153 Q CB 1.149 29.964 28.738 0.129 0.000 1.311 153 Q HN 0.552 nan 8.270 nan 0.000 0.583 154 V N -0.036 119.983 119.914 0.176 0.000 3.076 154 V HA 0.522 4.641 4.120 -0.001 0.000 0.311 154 V C -1.753 174.559 176.094 0.363 0.000 1.461 154 V CA -0.788 61.633 62.300 0.202 0.000 1.029 154 V CB 1.815 33.717 31.823 0.132 0.000 1.061 154 V HN 0.862 nan 8.190 nan 0.000 0.474 155 Y N -0.771 119.651 120.300 0.203 0.000 2.573 155 Y HA 0.747 5.296 4.550 -0.001 0.000 0.328 155 Y C -0.505 175.535 175.900 0.233 0.000 1.170 155 Y CA 0.143 58.379 58.100 0.227 0.000 1.078 155 Y CB 1.427 40.063 38.460 0.293 0.000 1.341 155 Y HN 1.083 nan 8.280 nan 0.000 0.459 156 G N 2.675 111.111 108.800 -0.606 0.000 2.650 156 G HA2 0.496 4.455 3.960 -0.001 0.000 0.310 156 G HA3 0.496 4.455 3.960 -0.001 0.000 0.310 156 G C -1.921 172.827 174.900 -0.254 0.000 1.270 156 G CA -0.916 43.913 45.100 -0.450 0.000 0.810 156 G HN 0.620 nan 8.290 nan 0.000 0.493 157 E N 0.522 120.811 120.200 0.149 0.000 2.432 157 E HA 0.477 4.827 4.350 -0.001 0.000 0.272 157 E C -2.665 174.013 176.600 0.130 0.000 0.937 157 E CA -1.613 54.828 56.400 0.068 0.000 0.812 157 E CB 2.411 32.128 29.700 0.029 0.000 1.377 157 E HN 0.175 nan 8.360 nan 0.000 0.399 158 P HA -0.179 nan 4.420 nan 0.000 0.264 158 P C -0.180 177.139 177.300 0.031 0.000 1.156 158 P CA 0.615 63.603 63.100 -0.186 0.000 0.756 158 P CB 0.407 31.978 31.700 -0.216 0.000 0.764 159 N N 2.067 120.823 118.700 0.093 0.000 1.276 159 N HA -0.377 4.363 4.740 -0.001 0.000 0.137 159 N C 0.246 175.794 175.510 0.063 0.000 0.642 159 N CA 1.704 54.792 53.050 0.063 0.000 0.986 159 N CB -1.644 36.852 38.487 0.015 0.000 1.277 159 N HN 0.883 nan 8.380 nan 0.000 0.495 160 N N 2.023 120.734 118.700 0.018 0.000 2.536 160 N HA -0.256 4.484 4.740 -0.001 0.000 0.299 160 N C -1.279 174.209 175.510 -0.037 0.000 1.309 160 N CA 0.480 53.529 53.050 -0.001 0.000 0.696 160 N CB -0.465 38.034 38.487 0.020 0.000 0.965 160 N HN 0.361 nan 8.380 nan 0.000 0.530 161 Q N 2.406 122.160 119.800 -0.076 0.000 2.465 161 Q HA 0.265 4.604 4.340 -0.001 0.000 0.237 161 Q C -0.720 175.187 176.000 -0.155 0.000 1.051 161 Q CA -0.428 55.281 55.803 -0.157 0.000 0.874 161 Q CB 0.884 29.511 28.738 -0.185 0.000 1.207 161 Q HN 0.469 nan 8.270 nan 0.000 0.508 162 N N 3.224 121.835 118.700 -0.148 0.000 4.647 162 N HA 0.045 4.785 4.740 -0.001 0.000 0.168 162 N C -2.803 172.666 175.510 -0.069 0.000 1.199 162 N CA -0.591 52.397 53.050 -0.104 0.000 0.960 162 N CB 1.316 39.767 38.487 -0.059 0.000 1.638 162 N HN 0.213 nan 8.380 nan 0.000 0.911 163 P HA 0.150 nan 4.420 nan 0.000 0.309 163 P C 1.393 178.693 177.300 0.000 0.000 1.423 163 P CA 0.263 63.350 63.100 -0.021 0.000 0.814 163 P CB 0.857 32.562 31.700 0.009 0.000 1.900 164 I N -1.790 118.789 120.570 0.016 0.000 4.899 164 I HA -0.501 3.669 4.170 -0.001 0.000 0.039 164 I C 2.234 178.370 176.117 0.031 0.000 0.635 164 I CA 2.217 63.531 61.300 0.023 0.000 0.249 164 I CB -2.157 35.854 38.000 0.019 0.000 0.341 164 I HN 0.355 nan 8.210 nan 0.000 0.151 165 E N 0.602 120.818 120.200 0.028 0.000 2.144 165 E HA -0.363 3.987 4.350 -0.001 0.000 0.243 165 E C 1.815 178.454 176.600 0.065 0.000 1.043 165 E CA 2.488 58.911 56.400 0.038 0.000 0.952 165 E CB -0.438 29.280 29.700 0.031 0.000 0.849 165 E HN 0.598 nan 8.360 nan 0.000 0.522 166 I N 1.187 121.795 120.570 0.063 0.000 2.178 166 I HA -0.405 3.764 4.170 -0.001 0.000 0.243 166 I C 2.141 178.337 176.117 0.132 0.000 1.019 166 I CA 2.291 63.644 61.300 0.088 0.000 1.294 166 I CB -0.707 37.296 38.000 0.006 0.000 0.996 166 I HN 0.308 nan 8.210 nan 0.000 0.415 167 A N 0.015 122.885 122.820 0.083 0.000 1.836 167 A HA -0.336 3.983 4.320 -0.001 0.000 0.215 167 A C 2.319 179.986 177.584 0.138 0.000 1.214 167 A CA 2.696 54.794 52.037 0.101 0.000 0.636 167 A CB -1.215 17.818 19.000 0.055 0.000 0.847 167 A HN 0.495 nan 8.150 nan 0.000 0.451 168 K N 0.129 120.582 120.400 0.089 0.000 2.044 168 K HA -0.267 4.053 4.320 -0.001 0.000 0.224 168 K C 1.832 178.489 176.600 0.094 0.000 1.056 168 K CA 2.550 58.881 56.287 0.073 0.000 0.962 168 K CB -0.574 31.953 32.500 0.045 0.000 0.730 168 K HN 0.556 nan 8.250 nan 0.000 0.453 169 K N -0.718 119.748 120.400 0.109 0.000 1.977 169 K HA -0.219 4.100 4.320 -0.001 0.000 0.231 169 K C 1.983 178.656 176.600 0.122 0.000 1.040 169 K CA 1.856 58.211 56.287 0.113 0.000 1.029 169 K CB -1.229 31.400 32.500 0.215 0.000 0.737 169 K HN 0.428 nan 8.250 nan 0.000 0.446 170 G N 1.148 110.184 108.800 0.393 0.000 3.025 170 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.219 170 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.219 170 G C 1.285 176.367 174.900 0.303 0.000 1.229 170 G CA 2.557 47.962 45.100 0.509 0.000 0.764 170 G HN 0.244 nan 8.290 nan 0.000 0.857 171 V N 1.255 121.550 119.914 0.635 0.000 2.347 171 V HA -0.437 3.682 4.120 -0.001 0.000 0.182 171 V C 2.246 178.485 176.094 0.241 0.000 0.868 171 V CA 3.035 65.611 62.300 0.460 0.000 1.462 171 V CB -1.368 30.570 31.823 0.191 0.000 0.879 171 V HN 0.648 nan 8.190 nan 0.000 0.489 172 D N -0.194 120.242 120.400 0.059 0.000 2.346 172 D HA -0.194 4.446 4.640 -0.001 0.000 0.202 172 D C 1.646 177.840 176.300 -0.177 0.000 1.007 172 D CA 1.897 55.875 54.000 -0.036 0.000 0.923 172 D CB -0.359 40.414 40.800 -0.044 0.000 0.891 172 D HN 0.461 nan 8.370 nan 0.000 0.460 173 I N 0.910 121.216 120.570 -0.440 0.000 2.043 173 I HA -0.275 3.895 4.170 -0.001 0.000 0.223 173 I C 2.371 178.140 176.117 -0.579 0.000 1.026 173 I CA 0.783 61.647 61.300 -0.727 0.000 1.326 173 I CB -1.654 35.489 38.000 -1.428 0.000 1.060 173 I HN -0.051 nan 8.210 nan 0.000 0.386 174 F N 0.716 120.652 119.950 -0.023 0.000 2.082 174 F HA -0.277 4.250 4.527 -0.001 0.000 0.298 174 F C 2.555 178.352 175.800 -0.004 0.000 1.091 174 F CA 1.535 59.533 58.000 -0.004 0.000 1.230 174 F CB -2.036 36.976 39.000 0.020 0.000 0.983 174 F HN -0.041 nan 8.300 nan 0.000 0.485 175 V N 0.736 120.737 119.914 0.145 0.000 2.231 175 V HA -0.382 3.738 4.120 -0.001 0.000 0.248 175 V C 2.506 178.605 176.094 0.009 0.000 1.054 175 V CA 2.513 64.861 62.300 0.081 0.000 1.015 175 V CB -0.989 30.871 31.823 0.061 0.000 0.638 175 V HN 0.369 nan 8.190 nan 0.000 0.444 176 K N 1.984 122.351 120.400 -0.054 0.000 2.113 176 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 176 K C 1.454 178.029 176.600 -0.042 0.000 1.047 176 K CA 2.260 58.510 56.287 -0.062 0.000 0.928 176 K CB -0.694 31.741 32.500 -0.108 0.000 0.716 176 K HN 0.632 nan 8.250 nan 0.000 0.446 177 N N 1.211 119.889 118.700 -0.037 0.000 2.412 177 N HA -0.024 4.715 4.740 -0.001 0.000 0.184 177 N C -0.578 174.949 175.510 0.028 0.000 1.101 177 N CA 0.598 53.643 53.050 -0.007 0.000 0.881 177 N CB 0.123 38.608 38.487 -0.003 0.000 0.969 177 N HN 0.282 nan 8.380 nan 0.000 0.459 178 K N -0.444 119.980 120.400 0.040 0.000 3.162 178 K HA -0.163 4.157 4.320 -0.001 0.000 0.268 178 K C -0.354 176.292 176.600 0.076 0.000 1.062 178 K CA 0.312 56.630 56.287 0.052 0.000 0.769 178 K CB -1.456 31.063 32.500 0.032 0.000 1.274 178 K HN 0.074 nan 8.250 nan 0.000 0.478 179 M N 0.438 120.107 119.600 0.115 0.000 1.801 179 M HA 0.104 4.583 4.480 -0.001 0.000 0.198 179 M C 1.474 177.835 176.300 0.101 0.000 1.248 179 M CA 0.482 55.852 55.300 0.117 0.000 0.893 179 M CB 0.317 33.011 32.600 0.157 0.000 1.199 179 M HN 0.119 nan 8.290 nan 0.000 0.482 180 D N -0.991 119.465 120.400 0.093 0.000 2.597 180 D HA 0.310 4.950 4.640 -0.001 0.000 0.261 180 D C -0.409 175.915 176.300 0.040 0.000 1.023 180 D CA 0.737 54.786 54.000 0.080 0.000 0.927 180 D CB 0.508 41.387 40.800 0.130 0.000 1.168 180 D HN 0.210 nan 8.370 nan 0.000 0.491 181 I N 0.867 121.438 120.570 0.002 0.000 2.571 181 I HA 0.249 4.419 4.170 -0.001 0.000 0.289 181 I C -1.167 174.904 176.117 -0.077 0.000 1.115 181 I CA -0.556 60.714 61.300 -0.050 0.000 1.045 181 I CB 2.459 40.340 38.000 -0.198 0.000 1.238 181 I HN -0.273 nan 8.210 nan 0.000 0.424 182 I N 6.928 127.462 120.570 -0.059 0.000 2.460 182 I HA 0.546 4.716 4.170 -0.001 0.000 0.298 182 I C -0.681 175.393 176.117 -0.072 0.000 0.989 182 I CA -0.454 60.766 61.300 -0.133 0.000 1.173 182 I CB 1.499 39.405 38.000 -0.156 0.000 1.338 182 I HN 0.237 nan 8.210 nan 0.000 0.456 183 I N 6.223 126.738 120.570 -0.092 0.000 2.498 183 I HA 0.589 4.759 4.170 -0.001 0.000 0.290 183 I C -0.913 175.179 176.117 -0.043 0.000 1.032 183 I CA -0.671 60.611 61.300 -0.029 0.000 1.073 183 I CB 1.956 39.958 38.000 0.003 0.000 1.251 183 I HN 0.107 nan 8.210 nan 0.000 0.426 184 V N 3.078 122.982 119.914 -0.016 0.000 2.555 184 V HA 0.323 4.443 4.120 -0.001 0.000 0.283 184 V C -0.843 175.243 176.094 -0.012 0.000 1.020 184 V CA -0.677 61.611 62.300 -0.019 0.000 0.883 184 V CB 1.425 33.240 31.823 -0.012 0.000 1.030 184 V HN 0.765 nan 8.190 nan 0.000 0.448 185 D N 2.916 123.304 120.400 -0.020 0.000 2.389 185 D HA 0.533 5.173 4.640 -0.001 0.000 0.247 185 D C 0.080 176.363 176.300 -0.029 0.000 1.128 185 D CA 0.788 54.774 54.000 -0.023 0.000 0.884 185 D CB 1.668 42.452 40.800 -0.027 0.000 1.194 185 D HN 0.712 nan 8.370 nan 0.000 0.441 186 T N 1.135 115.673 114.554 -0.027 0.000 2.778 186 T HA 0.831 5.181 4.350 -0.001 0.000 0.293 186 T C -1.504 173.174 174.700 -0.037 0.000 1.144 186 T CA 0.206 62.297 62.100 -0.015 0.000 1.010 186 T CB 0.961 69.827 68.868 -0.003 0.000 1.325 186 T HN 0.744 nan 8.240 nan 0.000 0.515 187 A N -0.313 122.494 122.820 -0.022 0.000 2.526 187 A HA 0.843 5.163 4.320 -0.001 0.000 0.306 187 A C -0.472 176.999 177.584 -0.187 0.000 1.088 187 A CA -0.178 51.790 52.037 -0.115 0.000 0.600 187 A CB 0.361 19.272 19.000 -0.147 0.000 1.423 187 A HN 1.758 nan 8.150 nan 0.000 0.582 188 G N -1.301 107.211 108.800 -0.481 0.000 2.632 188 G HA2 0.546 4.506 3.960 -0.001 0.000 0.292 188 G HA3 0.546 4.506 3.960 -0.001 0.000 0.292 188 G C 0.270 174.632 174.900 -0.895 0.000 1.465 188 G CA 0.482 45.023 45.100 -0.933 0.000 0.824 188 G HN 1.277 nan 8.290 nan 0.000 0.509 189 R N -0.553 119.332 120.500 -1.025 0.000 2.288 189 R HA -0.255 4.085 4.340 -0.001 0.000 0.239 189 R C -0.007 176.167 176.300 -0.210 0.000 1.109 189 R CA 2.048 57.883 56.100 -0.443 0.000 0.896 189 R CB -0.490 29.678 30.300 -0.219 0.000 0.967 189 R HN 0.514 nan 8.270 nan 0.000 0.420 190 H N -1.466 117.496 119.070 -0.180 0.000 2.481 190 H HA 0.390 4.946 4.556 -0.000 0.000 0.333 190 H C 0.221 175.462 175.328 -0.145 0.000 1.066 190 H CA -0.146 55.830 56.048 -0.121 0.000 1.209 190 H CB 1.792 31.516 29.762 -0.063 0.000 1.445 190 H HN 0.491 nan 8.280 nan 0.000 0.488 191 G N 1.919 110.690 108.800 -0.049 0.000 2.727 191 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.212 191 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.212 191 G C -0.598 174.221 174.900 -0.134 0.000 2.076 191 G CA -0.247 44.748 45.100 -0.175 0.000 0.744 191 G HN 0.467 nan 8.290 nan 0.000 0.775 192 Y N 1.931 122.199 120.300 -0.053 0.000 2.954 192 Y HA 0.215 4.765 4.550 -0.001 0.000 0.351 192 Y C 1.798 177.660 175.900 -0.062 0.000 1.282 192 Y CA 1.508 59.579 58.100 -0.048 0.000 1.614 192 Y CB -0.140 38.294 38.460 -0.044 0.000 1.183 192 Y HN 0.890 nan 8.280 nan 0.000 0.566 193 G N 2.766 111.638 108.800 0.121 0.000 3.329 193 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.220 193 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.220 193 G C 0.912 175.817 174.900 0.009 0.000 1.358 193 G CA 0.426 45.555 45.100 0.047 0.000 0.856 193 G HN 0.593 nan 8.290 nan 0.000 0.551 194 E N 2.393 122.578 120.200 -0.025 0.000 2.416 194 E HA 0.311 4.660 4.350 -0.001 0.000 0.189 194 E C 1.867 178.457 176.600 -0.016 0.000 1.091 194 E CA 0.672 57.057 56.400 -0.026 0.000 0.889 194 E CB -0.120 29.545 29.700 -0.059 0.000 1.015 194 E HN 0.867 nan 8.360 nan 0.000 0.479 195 E N 0.618 120.810 120.200 -0.014 0.000 2.048 195 E HA -0.307 4.043 4.350 -0.001 0.000 0.202 195 E C 1.415 178.001 176.600 -0.024 0.000 1.021 195 E CA 1.904 58.285 56.400 -0.032 0.000 0.825 195 E CB -1.021 28.685 29.700 0.010 0.000 0.756 195 E HN 0.157 nan 8.360 nan 0.000 0.454 196 T N 1.430 115.984 114.554 -0.000 0.000 2.731 196 T HA -0.264 4.086 4.350 -0.001 0.000 0.263 196 T C 1.589 176.288 174.700 -0.002 0.000 1.033 196 T CA 2.201 64.304 62.100 0.005 0.000 1.160 196 T CB -0.320 68.555 68.868 0.012 0.000 0.849 196 T HN 0.151 nan 8.240 nan 0.000 0.469 197 K N 0.686 121.084 120.400 -0.002 0.000 2.098 197 K HA 0.257 4.577 4.320 -0.001 0.000 0.203 197 K C 2.245 178.827 176.600 -0.030 0.000 1.051 197 K CA 0.348 56.635 56.287 -0.001 0.000 0.957 197 K CB -1.060 31.457 32.500 0.028 0.000 0.738 197 K HN 0.282 nan 8.250 nan 0.000 0.447 198 L N 2.298 123.486 121.223 -0.059 0.000 1.941 198 L HA -0.244 4.096 4.340 -0.001 0.000 0.224 198 L C 2.287 179.102 176.870 -0.091 0.000 1.081 198 L CA 1.753 56.530 54.840 -0.105 0.000 0.784 198 L CB -1.064 40.905 42.059 -0.150 0.000 0.894 198 L HN 0.182 nan 8.230 nan 0.000 0.436 199 L N -1.738 119.430 121.223 -0.092 0.000 2.021 199 L HA -0.272 4.067 4.340 -0.001 0.000 0.215 199 L C 2.455 179.297 176.870 -0.046 0.000 1.074 199 L CA 2.205 56.993 54.840 -0.087 0.000 0.760 199 L CB -1.640 40.383 42.059 -0.058 0.000 0.889 199 L HN 0.533 nan 8.230 nan 0.000 0.433 200 E N 0.600 120.783 120.200 -0.027 0.000 2.169 200 E HA -0.319 4.030 4.350 -0.001 0.000 0.202 200 E C 1.968 178.566 176.600 -0.003 0.000 1.016 200 E CA 2.159 58.554 56.400 -0.009 0.000 0.817 200 E CB -0.059 29.640 29.700 -0.002 0.000 0.736 200 E HN 0.748 nan 8.360 nan 0.000 0.462 201 E N 0.310 120.503 120.200 -0.012 0.000 2.008 201 E HA -0.176 4.173 4.350 -0.001 0.000 0.191 201 E C 2.195 178.802 176.600 0.011 0.000 0.986 201 E CA 1.087 57.490 56.400 0.006 0.000 0.807 201 E CB -0.359 29.338 29.700 -0.004 0.000 0.766 201 E HN 0.327 nan 8.360 nan 0.000 0.450 202 M N 1.886 121.477 119.600 -0.014 0.000 2.252 202 M HA -0.282 4.198 4.480 -0.001 0.000 0.257 202 M C 1.920 178.252 176.300 0.054 0.000 1.077 202 M CA 1.522 56.824 55.300 0.004 0.000 1.066 202 M CB -0.242 32.323 32.600 -0.059 0.000 1.380 202 M HN -0.013 nan 8.290 nan 0.000 0.412 203 K N 0.621 121.037 120.400 0.026 0.000 1.974 203 K HA -0.248 4.071 4.320 -0.001 0.000 0.231 203 K C 1.605 178.254 176.600 0.082 0.000 1.035 203 K CA 2.606 58.913 56.287 0.032 0.000 1.044 203 K CB -0.409 32.099 32.500 0.014 0.000 0.738 203 K HN 0.464 nan 8.250 nan 0.000 0.447 204 E N 0.294 120.531 120.200 0.062 0.000 2.063 204 E HA -0.323 4.026 4.350 -0.001 0.000 0.221 204 E C 2.134 178.789 176.600 0.092 0.000 1.052 204 E CA 2.474 58.915 56.400 0.069 0.000 0.891 204 E CB -0.377 29.352 29.700 0.048 0.000 0.792 204 E HN 0.392 nan 8.360 nan 0.000 0.482 205 M N -0.416 119.228 119.600 0.074 0.000 2.622 205 M HA -0.352 4.128 4.480 -0.001 0.000 0.257 205 M C 2.324 178.680 176.300 0.094 0.000 1.047 205 M CA 2.418 57.759 55.300 0.068 0.000 1.054 205 M CB -1.033 31.600 32.600 0.057 0.000 1.295 205 M HN 0.242 nan 8.290 nan 0.000 0.462 206 Y N 0.954 121.254 120.300 -0.001 0.000 2.090 206 Y HA -0.148 4.402 4.550 -0.000 0.000 0.274 206 Y C 1.379 177.285 175.900 0.010 0.000 1.110 206 Y CA 1.550 59.653 58.100 0.006 0.000 1.092 206 Y CB -0.462 38.005 38.460 0.010 0.000 0.992 206 Y HN 0.158 nan 8.280 nan 0.000 0.479 207 D N 0.622 121.343 120.400 0.535 0.000 2.541 207 D HA 0.105 4.745 4.640 -0.001 0.000 0.231 207 D C 0.519 176.908 176.300 0.148 0.000 1.163 207 D CA 0.996 55.203 54.000 0.345 0.000 1.077 207 D CB -0.254 40.674 40.800 0.213 0.000 1.110 207 D HN 0.411 nan 8.370 nan 0.000 0.499 208 V N 0.544 120.511 119.914 0.089 0.000 3.160 208 V HA -0.019 4.100 4.120 -0.001 0.000 0.235 208 V C 1.513 177.613 176.094 0.009 0.000 1.736 208 V CA -0.305 62.021 62.300 0.044 0.000 0.970 208 V CB -0.461 31.388 31.823 0.043 0.000 0.981 208 V HN 0.328 nan 8.190 nan 0.000 0.415 209 L N 0.439 121.648 121.223 -0.024 0.000 2.116 209 L HA 0.385 4.725 4.340 -0.001 0.000 0.200 209 L C 0.561 177.365 176.870 -0.109 0.000 1.084 209 L CA 1.960 56.761 54.840 -0.066 0.000 0.766 209 L CB 0.109 42.109 42.059 -0.097 0.000 0.930 209 L HN 0.521 nan 8.230 nan 0.000 0.453 210 K N -0.364 119.908 120.400 -0.214 0.000 3.204 210 K HA -0.021 4.298 4.320 -0.001 0.000 0.263 210 K C -2.471 173.929 176.600 -0.334 0.000 1.214 210 K CA 0.290 56.429 56.287 -0.247 0.000 0.793 210 K CB -2.756 29.682 32.500 -0.103 0.000 1.372 210 K HN 0.357 nan 8.250 nan 0.000 0.496 211 P HA 0.178 nan 4.420 nan 0.000 0.275 211 P C 0.084 177.208 177.300 -0.293 0.000 1.228 211 P CA 0.045 62.911 63.100 -0.389 0.000 0.786 211 P CB 0.885 32.343 31.700 -0.404 0.000 0.927 212 D N 0.150 120.428 120.400 -0.202 0.000 2.320 212 D HA -0.004 4.636 4.640 -0.001 0.000 0.228 212 D C 0.245 176.599 176.300 0.090 0.000 0.978 212 D CA 1.211 55.132 54.000 -0.131 0.000 0.905 212 D CB -0.162 40.362 40.800 -0.460 0.000 1.051 212 D HN 0.394 nan 8.370 nan 0.000 0.471 213 D N 0.806 121.325 120.400 0.198 0.000 2.256 213 D HA 0.345 4.985 4.640 -0.001 0.000 0.240 213 D C -1.012 175.397 176.300 0.182 0.000 1.062 213 D CA -0.325 53.828 54.000 0.255 0.000 0.832 213 D CB 2.213 43.218 40.800 0.341 0.000 1.135 213 D HN -0.262 nan 8.370 nan 0.000 0.484 214 V N 4.147 124.183 119.914 0.203 0.000 2.735 214 V HA 0.587 4.707 4.120 -0.001 0.000 0.310 214 V C -0.254 175.971 176.094 0.217 0.000 1.061 214 V CA -0.717 61.702 62.300 0.198 0.000 0.913 214 V CB 1.934 33.919 31.823 0.270 0.000 1.005 214 V HN 0.397 nan 8.190 nan 0.000 0.428 215 I N 4.042 124.700 120.570 0.147 0.000 2.802 215 I HA 0.571 4.740 4.170 -0.001 0.000 0.298 215 I C -0.594 175.550 176.117 0.046 0.000 1.176 215 I CA -0.232 61.154 61.300 0.144 0.000 1.025 215 I CB 2.026 40.110 38.000 0.139 0.000 1.243 215 I HN 0.614 nan 8.210 nan 0.000 0.424 216 L N 6.093 127.350 121.223 0.056 0.000 2.298 216 L HA 0.999 5.339 4.340 -0.001 0.000 0.268 216 L C -1.129 175.754 176.870 0.022 0.000 1.010 216 L CA -0.720 54.100 54.840 -0.033 0.000 0.812 216 L CB 1.992 44.010 42.059 -0.069 0.000 1.331 216 L HN 0.606 nan 8.230 nan 0.000 0.450 217 V N 0.264 120.175 119.914 -0.005 0.000 3.232 217 V HA 0.727 4.847 4.120 -0.001 0.000 0.303 217 V C -1.160 174.938 176.094 0.007 0.000 1.311 217 V CA -0.708 61.596 62.300 0.008 0.000 1.061 217 V CB 1.839 33.671 31.823 0.014 0.000 1.085 217 V HN 0.945 nan 8.190 nan 0.000 0.447 218 I N -1.060 119.519 120.570 0.015 0.000 2.842 218 I HA 0.665 4.834 4.170 -0.001 0.000 0.296 218 I C -1.648 174.482 176.117 0.022 0.000 1.538 218 I CA -0.314 61.015 61.300 0.048 0.000 0.994 218 I CB 1.467 39.516 38.000 0.083 0.000 1.372 218 I HN 0.865 nan 8.210 nan 0.000 0.478 219 D N 2.794 123.217 120.400 0.039 0.000 2.210 219 D HA 0.645 5.285 4.640 -0.001 0.000 0.249 219 D C 1.089 177.380 176.300 -0.014 0.000 1.062 219 D CA 0.128 54.129 54.000 0.003 0.000 0.891 219 D CB 2.264 43.070 40.800 0.010 0.000 1.186 219 D HN 0.723 nan 8.370 nan 0.000 0.432 220 A N 2.873 125.667 122.820 -0.044 0.000 2.234 220 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 220 A C 2.113 179.669 177.584 -0.046 0.000 1.167 220 A CA 1.681 53.685 52.037 -0.056 0.000 0.698 220 A CB -0.732 18.223 19.000 -0.076 0.000 0.779 220 A HN 0.594 nan 8.150 nan 0.000 0.475 221 S N 0.102 115.780 115.700 -0.037 0.000 2.372 221 S HA -0.232 4.237 4.470 -0.001 0.000 0.227 221 S C 1.935 176.494 174.600 -0.069 0.000 1.044 221 S CA 1.702 59.877 58.200 -0.043 0.000 1.050 221 S CB -0.444 62.739 63.200 -0.029 0.000 0.901 221 S HN 0.697 nan 8.310 nan 0.000 0.447 222 I N 0.435 120.955 120.570 -0.082 0.000 2.333 222 I HA 0.207 4.376 4.170 -0.001 0.000 0.246 222 I C 1.424 177.488 176.117 -0.087 0.000 1.106 222 I CA 1.066 62.281 61.300 -0.142 0.000 1.411 222 I CB -0.849 37.029 38.000 -0.203 0.000 1.082 222 I HN 0.661 nan 8.210 nan 0.000 0.420 223 G N 0.829 109.599 108.800 -0.050 0.000 2.601 223 G HA2 -0.429 3.531 3.960 -0.001 0.000 0.252 223 G HA3 -0.429 3.531 3.960 -0.001 0.000 0.252 223 G C 0.638 175.535 174.900 -0.005 0.000 1.294 223 G CA 0.477 45.558 45.100 -0.032 0.000 0.912 223 G HN 0.689 nan 8.290 nan 0.000 0.574 224 Q N -0.222 119.580 119.800 0.003 0.000 2.224 224 Q HA -0.285 4.054 4.340 -0.001 0.000 0.213 224 Q C 2.249 178.270 176.000 0.035 0.000 0.998 224 Q CA 2.309 58.126 55.803 0.023 0.000 0.895 224 Q CB -0.444 28.286 28.738 -0.013 0.000 0.926 224 Q HN 0.768 nan 8.270 nan 0.000 0.417 225 K N 1.186 121.583 120.400 -0.004 0.000 2.000 225 K HA -0.239 4.080 4.320 -0.001 0.000 0.218 225 K C 2.369 179.013 176.600 0.074 0.000 1.053 225 K CA 1.656 57.940 56.287 -0.005 0.000 0.946 225 K CB -0.690 31.767 32.500 -0.072 0.000 0.723 225 K HN 0.372 nan 8.250 nan 0.000 0.446 226 A N 1.454 124.306 122.820 0.053 0.000 1.920 226 A HA -0.362 3.958 4.320 -0.001 0.000 0.229 226 A C 1.707 179.398 177.584 0.180 0.000 1.516 226 A CA 2.415 54.524 52.037 0.120 0.000 0.714 226 A CB -1.393 17.664 19.000 0.095 0.000 0.845 226 A HN 0.515 nan 8.150 nan 0.000 0.493 227 Y N 1.140 121.451 120.300 0.019 0.000 1.422 227 Y HA -0.495 4.055 4.550 -0.000 0.000 0.102 227 Y C 1.867 177.792 175.900 0.041 0.000 0.714 227 Y CA 3.303 61.413 58.100 0.018 0.000 0.455 227 Y CB -1.310 37.158 38.460 0.013 0.000 0.553 227 Y HN 0.704 nan 8.280 nan 0.000 0.752 228 D N 0.302 120.883 120.400 0.301 0.000 2.978 228 D HA -0.414 4.225 4.640 -0.001 0.000 0.235 228 D C 2.043 178.394 176.300 0.084 0.000 1.081 228 D CA 2.483 56.586 54.000 0.171 0.000 0.925 228 D CB -1.321 39.609 40.800 0.216 0.000 1.070 228 D HN 0.641 nan 8.370 nan 0.000 0.494 229 L N 0.552 121.855 121.223 0.133 0.000 2.059 229 L HA -0.394 3.946 4.340 -0.001 0.000 0.242 229 L C 2.392 179.330 176.870 0.114 0.000 1.107 229 L CA 3.701 58.620 54.840 0.132 0.000 0.836 229 L CB -1.148 41.033 42.059 0.202 0.000 0.933 229 L HN 0.246 nan 8.230 nan 0.000 0.446 230 A N -0.822 122.065 122.820 0.112 0.000 1.870 230 A HA -0.317 4.003 4.320 -0.001 0.000 0.219 230 A C 2.220 179.872 177.584 0.115 0.000 1.224 230 A CA 3.186 55.322 52.037 0.165 0.000 0.650 230 A CB -1.515 17.514 19.000 0.048 0.000 0.836 230 A HN 0.779 nan 8.150 nan 0.000 0.454 231 S N -0.309 115.344 115.700 -0.078 0.000 2.432 231 S HA -0.283 4.187 4.470 -0.001 0.000 0.266 231 S C 1.311 175.915 174.600 0.007 0.000 1.076 231 S CA 1.572 59.686 58.200 -0.142 0.000 1.320 231 S CB -0.575 62.468 63.200 -0.261 0.000 1.222 231 S HN 0.716 nan 8.310 nan 0.000 0.439 232 R N 1.343 121.873 120.500 0.051 0.000 2.633 232 R HA 0.048 4.387 4.340 -0.001 0.000 0.357 232 R C 0.362 176.799 176.300 0.229 0.000 0.923 232 R CA 0.914 57.071 56.100 0.095 0.000 1.046 232 R CB -0.479 29.869 30.300 0.080 0.000 0.924 232 R HN 0.525 nan 8.270 nan 0.000 0.413 233 F N 1.484 121.436 119.950 0.003 0.000 1.820 233 F HA -0.216 4.311 4.527 -0.001 0.000 0.568 233 F C 0.716 176.549 175.800 0.054 0.000 0.540 233 F CA 0.946 58.950 58.000 0.007 0.000 2.107 233 F CB -1.160 37.839 39.000 -0.003 0.000 2.943 233 F HN 0.685 nan 8.300 nan 0.000 0.240 234 H N 1.631 120.343 119.070 -0.597 0.000 2.466 234 H HA -0.167 4.389 4.556 -0.001 0.000 0.297 234 H C 1.579 176.692 175.328 -0.357 0.000 1.113 234 H CA 2.133 57.774 56.048 -0.678 0.000 1.273 234 H CB 0.165 29.688 29.762 -0.398 0.000 1.371 234 H HN 0.705 nan 8.280 nan 0.000 0.528 235 Q N -0.288 119.447 119.800 -0.108 0.000 2.089 235 Q HA 0.005 4.345 4.340 -0.001 0.000 0.195 235 Q C 2.698 178.676 176.000 -0.037 0.000 0.963 235 Q CA 0.598 56.349 55.803 -0.088 0.000 0.834 235 Q CB 0.025 28.742 28.738 -0.035 0.000 0.906 235 Q HN 0.421 nan 8.270 nan 0.000 0.452 236 A N 1.104 123.966 122.820 0.071 0.000 1.849 236 A HA -0.119 4.201 4.320 -0.001 0.000 0.217 236 A C 1.237 178.855 177.584 0.056 0.000 1.202 236 A CA 1.437 53.540 52.037 0.110 0.000 0.629 236 A CB -0.245 18.925 19.000 0.285 0.000 0.834 236 A HN 0.207 nan 8.150 nan 0.000 0.447 237 S N -1.441 114.344 115.700 0.141 0.000 2.736 237 S HA 0.513 4.982 4.470 -0.001 0.000 0.285 237 S C -2.417 172.106 174.600 -0.130 0.000 1.163 237 S CA -0.908 57.328 58.200 0.059 0.000 1.025 237 S CB 2.000 65.358 63.200 0.264 0.000 1.030 237 S HN 0.073 nan 8.310 nan 0.000 0.486 238 P HA 0.014 nan 4.420 nan 0.000 0.217 238 P C 1.463 178.754 177.300 -0.015 0.000 1.154 238 P CA 0.532 63.541 63.100 -0.151 0.000 0.841 238 P CB -0.168 31.412 31.700 -0.201 0.000 0.788 239 I N -3.133 117.454 120.570 0.028 0.000 2.800 239 I HA -0.024 4.145 4.170 -0.001 0.000 0.266 239 I C 1.133 177.317 176.117 0.111 0.000 1.249 239 I CA 0.546 61.895 61.300 0.083 0.000 1.458 239 I CB -1.554 36.522 38.000 0.127 0.000 1.093 239 I HN -0.198 nan 8.210 nan 0.000 0.466 240 G N 2.064 110.913 108.800 0.082 0.000 2.305 240 G HA2 0.233 4.192 3.960 -0.001 0.000 0.281 240 G HA3 0.233 4.192 3.960 -0.001 0.000 0.281 240 G C -0.154 174.773 174.900 0.045 0.000 1.085 240 G CA -0.095 45.109 45.100 0.173 0.000 1.211 240 G HN 0.402 nan 8.290 nan 0.000 0.421 241 S N -0.021 115.758 115.700 0.131 0.000 2.681 241 S HA 0.793 5.262 4.470 -0.001 0.000 0.299 241 S C 0.288 174.935 174.600 0.077 0.000 1.113 241 S CA -0.281 57.942 58.200 0.038 0.000 1.013 241 S CB 2.048 65.257 63.200 0.015 0.000 1.076 241 S HN 1.206 nan 8.310 nan 0.000 0.534 242 V N -1.584 118.327 119.914 -0.005 0.000 3.130 242 V HA 0.735 4.855 4.120 -0.001 0.000 0.308 242 V C -1.763 174.291 176.094 -0.067 0.000 1.413 242 V CA -0.945 61.361 62.300 0.010 0.000 1.053 242 V CB 1.297 33.142 31.823 0.037 0.000 1.075 242 V HN 0.710 nan 8.190 nan 0.000 0.465 243 I N 0.227 120.778 120.570 -0.032 0.000 3.195 243 I HA 0.606 4.776 4.170 -0.001 0.000 0.313 243 I C -1.442 174.637 176.117 -0.064 0.000 1.237 243 I CA -0.741 60.526 61.300 -0.054 0.000 0.963 243 I CB 1.947 40.007 38.000 0.099 0.000 1.278 243 I HN 0.581 nan 8.210 nan 0.000 0.460 244 I N 1.735 122.244 120.570 -0.102 0.000 2.382 244 I HA 0.251 4.420 4.170 -0.001 0.000 0.285 244 I C 0.770 176.847 176.117 -0.066 0.000 1.007 244 I CA -0.333 60.911 61.300 -0.094 0.000 1.142 244 I CB 1.357 39.266 38.000 -0.152 0.000 1.289 244 I HN 0.673 nan 8.210 nan 0.000 0.453 245 T N 3.434 117.968 114.554 -0.034 0.000 2.906 245 T HA 0.218 4.568 4.350 -0.001 0.000 0.320 245 T C 0.228 174.904 174.700 -0.041 0.000 1.088 245 T CA -0.476 61.608 62.100 -0.026 0.000 1.120 245 T CB 0.143 69.005 68.868 -0.009 0.000 1.000 245 T HN 0.598 nan 8.240 nan 0.000 0.550 246 K N 1.906 122.282 120.400 -0.040 0.000 6.011 246 K HA -0.163 4.157 4.320 -0.001 0.000 0.669 246 K C 0.307 176.870 176.600 -0.061 0.000 2.113 246 K CA 0.190 56.450 56.287 -0.044 0.000 1.547 246 K CB -0.149 32.332 32.500 -0.032 0.000 1.839 246 K HN 0.538 nan 8.250 nan 0.000 0.287 247 M N 1.521 121.081 119.600 -0.065 0.000 2.962 247 M HA 0.007 4.486 4.480 -0.001 0.000 0.242 247 M C 1.008 177.276 176.300 -0.054 0.000 1.396 247 M CA 1.127 56.379 55.300 -0.080 0.000 1.287 247 M CB -0.661 31.883 32.600 -0.094 0.000 1.168 247 M HN 0.459 nan 8.290 nan 0.000 0.557 248 D N 0.691 121.067 120.400 -0.041 0.000 2.392 248 D HA 0.036 4.676 4.640 -0.001 0.000 0.228 248 D C 1.114 177.399 176.300 -0.025 0.000 1.003 248 D CA 0.597 54.582 54.000 -0.026 0.000 0.917 248 D CB -0.418 40.370 40.800 -0.021 0.000 0.890 248 D HN 0.434 nan 8.370 nan 0.000 0.532 249 G N -0.214 108.567 108.800 -0.031 0.000 3.882 249 G HA2 0.353 4.313 3.960 -0.001 0.000 0.283 249 G HA3 0.353 4.313 3.960 -0.001 0.000 0.283 249 G C 0.419 175.303 174.900 -0.027 0.000 1.283 249 G CA -0.109 44.975 45.100 -0.027 0.000 1.402 249 G HN 0.199 nan 8.290 nan 0.000 0.618 250 T N -2.345 112.194 114.554 -0.025 0.000 3.414 250 T HA 0.480 4.829 4.350 -0.001 0.000 0.079 250 T C 1.054 175.743 174.700 -0.019 0.000 0.544 250 T CA 0.634 62.719 62.100 -0.025 0.000 0.560 250 T CB -0.011 68.837 68.868 -0.034 0.000 0.859 250 T HN 1.191 nan 8.240 nan 0.000 0.195 251 A N -0.089 122.719 122.820 -0.019 0.000 2.828 251 A HA 0.057 4.377 4.320 -0.001 0.000 0.211 251 A C 1.075 178.655 177.584 -0.007 0.000 2.598 251 A CA 1.104 53.136 52.037 -0.009 0.000 1.695 251 A CB -1.571 17.425 19.000 -0.007 0.000 0.229 251 A HN 0.394 nan 8.150 nan 0.000 0.547 252 K N 0.384 120.774 120.400 -0.017 0.000 2.099 252 K HA 0.462 4.782 4.320 -0.001 0.000 0.203 252 K C 1.921 178.511 176.600 -0.017 0.000 1.047 252 K CA 1.557 57.836 56.287 -0.014 0.000 0.963 252 K CB -0.614 31.872 32.500 -0.024 0.000 0.759 252 K HN 1.351 nan 8.250 nan 0.000 0.451 253 G N 0.788 109.563 108.800 -0.042 0.000 2.684 253 G HA2 -0.439 3.521 3.960 -0.001 0.000 0.358 253 G HA3 -0.439 3.521 3.960 -0.001 0.000 0.358 253 G C 1.324 176.183 174.900 -0.068 0.000 1.164 253 G CA 1.940 46.993 45.100 -0.078 0.000 0.935 253 G HN 0.547 nan 8.290 nan 0.000 0.574 254 G N 0.075 108.852 108.800 -0.038 0.000 3.869 254 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.260 254 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.260 254 G C 2.443 177.360 174.900 0.029 0.000 0.870 254 G CA 3.258 48.384 45.100 0.042 0.000 0.731 254 G HN 2.298 nan 8.290 nan 0.000 1.403 255 G N 0.825 109.664 108.800 0.065 0.000 2.803 255 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.227 255 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.227 255 G C 2.066 176.980 174.900 0.024 0.000 1.129 255 G CA 3.620 48.749 45.100 0.049 0.000 0.755 255 G HN 1.720 nan 8.290 nan 0.000 0.634 256 A N 1.148 123.955 122.820 -0.021 0.000 1.908 256 A HA -0.064 4.256 4.320 -0.001 0.000 0.211 256 A C 2.504 180.049 177.584 -0.065 0.000 1.225 256 A CA 3.150 55.160 52.037 -0.044 0.000 0.689 256 A CB -1.032 17.918 19.000 -0.084 0.000 0.843 256 A HN 1.117 nan 8.150 nan 0.000 0.472 257 L N -0.692 120.429 121.223 -0.170 0.000 2.137 257 L HA -0.181 4.159 4.340 -0.001 0.000 0.213 257 L C 2.184 178.979 176.870 -0.124 0.000 1.085 257 L CA 2.510 57.191 54.840 -0.266 0.000 0.760 257 L CB -1.695 40.046 42.059 -0.530 0.000 0.893 257 L HN 0.275 nan 8.230 nan 0.000 0.434 258 S N 0.975 116.680 115.700 0.008 0.000 2.380 258 S HA -0.199 4.271 4.470 -0.001 0.000 0.217 258 S C 2.274 176.982 174.600 0.180 0.000 1.036 258 S CA 1.441 59.772 58.200 0.218 0.000 1.050 258 S CB -1.151 62.191 63.200 0.237 0.000 1.016 258 S HN 0.666 nan 8.310 nan 0.000 0.419 259 A N 2.062 124.987 122.820 0.174 0.000 1.893 259 A HA -0.221 4.099 4.320 -0.001 0.000 0.222 259 A C 2.265 180.039 177.584 0.317 0.000 1.309 259 A CA 2.519 54.767 52.037 0.351 0.000 0.681 259 A CB -1.747 17.450 19.000 0.329 0.000 0.842 259 A HN 0.333 nan 8.150 nan 0.000 0.468 260 V N -0.519 119.460 119.914 0.108 0.000 2.273 260 V HA -0.429 3.690 4.120 -0.001 0.000 0.248 260 V C 2.353 178.427 176.094 -0.034 0.000 1.023 260 V CA 2.742 65.021 62.300 -0.036 0.000 1.055 260 V CB -1.684 30.080 31.823 -0.098 0.000 0.692 260 V HN 0.501 nan 8.190 nan 0.000 0.491 261 V N 0.580 120.497 119.914 0.006 0.000 2.256 261 V HA -0.411 3.708 4.120 -0.001 0.000 0.256 261 V C 2.019 178.152 176.094 0.066 0.000 1.060 261 V CA 2.549 64.882 62.300 0.055 0.000 1.081 261 V CB -1.642 30.276 31.823 0.157 0.000 0.709 261 V HN 0.859 nan 8.190 nan 0.000 0.471 262 A N 0.488 123.397 122.820 0.149 0.000 2.916 262 A HA 0.167 4.486 4.320 -0.001 0.000 0.246 262 A C 1.243 178.929 177.584 0.170 0.000 1.971 262 A CA 1.574 53.735 52.037 0.207 0.000 1.681 262 A CB -1.174 18.010 19.000 0.306 0.000 0.745 262 A HN 1.100 nan 8.150 nan 0.000 0.627 263 T N -6.349 108.215 114.554 0.017 0.000 3.419 263 T HA 0.370 4.720 4.350 -0.001 0.000 0.291 263 T C 1.283 176.020 174.700 0.062 0.000 0.865 263 T CA 0.801 62.857 62.100 -0.073 0.000 0.861 263 T CB -0.502 68.164 68.868 -0.338 0.000 1.229 263 T HN 1.976 nan 8.240 nan 0.000 0.727 264 G N 1.922 110.754 108.800 0.053 0.000 2.176 264 G HA2 0.093 4.052 3.960 -0.001 0.000 0.253 264 G HA3 0.093 4.052 3.960 -0.001 0.000 0.253 264 G C 0.594 175.487 174.900 -0.011 0.000 0.979 264 G CA 0.145 45.342 45.100 0.160 0.000 0.641 264 G HN 1.619 nan 8.290 nan 0.000 0.530 265 A N -0.312 122.309 122.820 -0.330 0.000 2.644 265 A HA 0.449 4.769 4.320 -0.001 0.000 0.230 265 A C 0.815 178.218 177.584 -0.300 0.000 1.080 265 A CA 1.767 53.470 52.037 -0.557 0.000 0.773 265 A CB 0.110 18.908 19.000 -0.337 0.000 1.007 265 A HN 1.331 nan 8.150 nan 0.000 0.512 266 T N 1.948 116.330 114.554 -0.286 0.000 2.847 266 T HA 0.557 4.907 4.350 -0.001 0.000 0.291 266 T C -0.363 174.270 174.700 -0.113 0.000 0.998 266 T CA -0.197 61.831 62.100 -0.120 0.000 0.967 266 T CB 0.595 69.427 68.868 -0.061 0.000 0.954 266 T HN 0.421 nan 8.240 nan 0.000 0.441 267 I N 1.858 122.369 120.570 -0.099 0.000 3.474 267 I HA 0.595 4.765 4.170 -0.001 0.000 0.294 267 I C 1.197 177.247 176.117 -0.112 0.000 1.185 267 I CA -0.704 60.480 61.300 -0.192 0.000 1.003 267 I CB 1.162 38.854 38.000 -0.513 0.000 1.327 267 I HN 0.583 nan 8.210 nan 0.000 0.541 268 K N -0.150 120.090 120.400 -0.267 0.000 2.826 268 K HA 0.299 4.619 4.320 -0.001 0.000 0.187 268 K C -0.752 175.444 176.600 -0.673 0.000 1.662 268 K CA 0.156 56.109 56.287 -0.556 0.000 1.307 268 K CB 0.728 32.570 32.500 -1.098 0.000 1.792 268 K HN 0.286 nan 8.250 nan 0.000 0.618 269 F N -0.934 119.044 119.950 0.047 0.000 3.012 269 F HA 0.430 4.957 4.527 -0.000 0.000 0.346 269 F C 0.439 176.176 175.800 -0.106 0.000 1.239 269 F CA -0.973 57.025 58.000 -0.004 0.000 1.028 269 F CB 0.457 39.417 39.000 -0.067 0.000 1.497 269 F HN -0.215 nan 8.300 nan 0.000 0.521 270 I N -0.954 119.707 120.570 0.152 0.000 5.154 270 I HA 0.349 4.519 4.170 -0.001 0.000 0.321 270 I C 0.224 176.320 176.117 -0.034 0.000 1.120 270 I CA 1.111 62.394 61.300 -0.028 0.000 1.524 270 I CB 0.113 38.032 38.000 -0.134 0.000 1.880 270 I HN 0.817 nan 8.210 nan 0.000 0.588 271 G N 2.481 111.266 108.800 -0.026 0.000 2.415 271 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.189 271 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.189 271 G C 1.015 175.882 174.900 -0.054 0.000 0.317 271 G CA 0.942 46.013 45.100 -0.049 0.000 0.991 271 G HN 0.827 nan 8.290 nan 0.000 0.415 272 T N 0.639 115.163 114.554 -0.050 0.000 2.718 272 T HA 0.097 4.447 4.350 -0.001 0.000 0.266 272 T C 2.243 176.916 174.700 -0.046 0.000 1.033 272 T CA 2.264 64.335 62.100 -0.047 0.000 1.151 272 T CB -0.033 68.816 68.868 -0.032 0.000 0.853 272 T HN 2.565 nan 8.240 nan 0.000 0.466 273 G N 0.499 109.270 108.800 -0.047 0.000 2.251 273 G HA2 0.125 4.085 3.960 -0.001 0.000 0.058 273 G HA3 0.125 4.085 3.960 -0.001 0.000 0.058 273 G C -0.668 174.203 174.900 -0.049 0.000 0.922 273 G CA -0.162 44.912 45.100 -0.044 0.000 1.133 273 G HN 0.442 nan 8.290 nan 0.000 0.410 274 E N 0.680 120.853 120.200 -0.045 0.000 3.194 274 E HA 0.292 4.641 4.350 -0.001 0.000 0.343 274 E C -0.210 176.347 176.600 -0.072 0.000 1.500 274 E CA 0.300 56.669 56.400 -0.051 0.000 1.748 274 E CB -0.003 29.673 29.700 -0.041 0.000 0.994 274 E HN 0.386 nan 8.360 nan 0.000 0.644 275 K N 0.157 120.510 120.400 -0.079 0.000 7.219 275 K HA -0.213 4.107 4.320 -0.001 0.000 0.683 275 K C 0.271 176.763 176.600 -0.180 0.000 2.548 275 K CA 0.335 56.556 56.287 -0.111 0.000 1.868 275 K CB -0.411 32.036 32.500 -0.089 0.000 1.932 275 K HN 0.585 nan 8.250 nan 0.000 0.297 276 I N 3.107 123.523 120.570 -0.257 0.000 3.055 276 I HA -0.227 3.943 4.170 -0.001 0.000 0.277 276 I C 1.168 176.795 176.117 -0.817 0.000 1.306 276 I CA 1.954 62.972 61.300 -0.471 0.000 1.426 276 I CB -0.108 37.592 38.000 -0.500 0.000 1.081 276 I HN 0.551 nan 8.210 nan 0.000 0.502 277 D N -1.586 118.545 120.400 -0.448 0.000 2.399 277 D HA -0.034 4.606 4.640 -0.001 0.000 0.269 277 D C 1.427 177.690 176.300 -0.062 0.000 1.105 277 D CA -0.051 53.811 54.000 -0.229 0.000 0.844 277 D CB -0.548 40.232 40.800 -0.034 0.000 1.372 277 D HN 0.362 nan 8.370 nan 0.000 0.517 278 E N 0.827 120.974 120.200 -0.088 0.000 2.370 278 E HA -0.178 4.171 4.350 -0.001 0.000 0.205 278 E C 0.930 177.494 176.600 -0.060 0.000 1.037 278 E CA 0.326 56.691 56.400 -0.059 0.000 0.845 278 E CB -0.196 29.468 29.700 -0.060 0.000 0.753 278 E HN 0.237 nan 8.360 nan 0.000 0.507 279 L N 1.421 122.596 121.223 -0.081 0.000 2.461 279 L HA 0.041 4.380 4.340 -0.001 0.000 0.272 279 L C -0.165 176.614 176.870 -0.152 0.000 1.197 279 L CA 0.618 55.383 54.840 -0.124 0.000 0.836 279 L CB 0.518 42.460 42.059 -0.194 0.000 1.105 279 L HN -0.112 nan 8.230 nan 0.000 0.477 280 E N 1.831 121.954 120.200 -0.127 0.000 2.433 280 E HA 0.374 4.724 4.350 -0.001 0.000 0.278 280 E C -0.300 176.338 176.600 0.064 0.000 0.976 280 E CA -0.722 55.624 56.400 -0.091 0.000 0.793 280 E CB 1.259 30.957 29.700 -0.005 0.000 1.311 280 E HN 0.702 nan 8.360 nan 0.000 0.460 281 T N 0.417 115.027 114.554 0.093 0.000 5.610 281 T HA 0.170 4.520 4.350 -0.001 0.000 0.419 281 T C -0.398 174.508 174.700 0.343 0.000 0.955 281 T CA 0.420 62.721 62.100 0.335 0.000 0.885 281 T CB -0.042 68.899 68.868 0.123 0.000 1.306 281 T HN 0.447 nan 8.240 nan 0.000 0.393 282 F N 0.962 120.933 119.950 0.035 0.000 2.648 282 F HA 0.343 4.869 4.527 -0.001 0.000 0.312 282 F C -1.819 173.980 175.800 -0.002 0.000 1.028 282 F CA -0.947 57.051 58.000 -0.004 0.000 1.035 282 F CB 0.499 39.460 39.000 -0.065 0.000 1.278 282 F HN 0.579 nan 8.300 nan 0.000 0.508 283 N N 5.292 123.144 118.700 -1.414 0.000 3.151 283 N HA 0.470 5.209 4.740 -0.001 0.000 0.219 283 N C 0.458 175.583 175.510 -0.643 0.000 1.434 283 N CA 0.259 52.632 53.050 -1.127 0.000 0.767 283 N CB 1.356 39.580 38.487 -0.439 0.000 1.564 283 N HN 1.167 nan 8.380 nan 0.000 0.612 284 A N 3.426 125.889 122.820 -0.595 0.000 2.018 284 A HA -0.450 3.870 4.320 -0.001 0.000 0.316 284 A C 1.797 179.502 177.584 0.201 0.000 4.379 284 A CA 2.663 54.830 52.037 0.217 0.000 1.023 284 A CB -1.290 17.863 19.000 0.255 0.000 0.534 284 A HN 0.821 nan 8.150 nan 0.000 0.453 285 K N -1.233 119.252 120.400 0.142 0.000 2.007 285 K HA -0.364 3.955 4.320 -0.001 0.000 0.231 285 K C 2.128 178.735 176.600 0.011 0.000 1.044 285 K CA 2.063 58.422 56.287 0.121 0.000 0.996 285 K CB -0.554 32.022 32.500 0.126 0.000 0.738 285 K HN 0.597 nan 8.250 nan 0.000 0.447 286 R N 0.020 120.515 120.500 -0.009 0.000 2.301 286 R HA -0.300 4.039 4.340 -0.001 0.000 0.250 286 R C 2.338 178.698 176.300 0.100 0.000 1.102 286 R CA 2.661 58.767 56.100 0.010 0.000 0.933 286 R CB -0.466 29.815 30.300 -0.031 0.000 0.955 286 R HN 0.398 nan 8.270 nan 0.000 0.439 287 F N 0.160 120.131 119.950 0.036 0.000 2.104 287 F HA -0.035 4.491 4.527 -0.001 0.000 0.288 287 F C 2.100 177.947 175.800 0.079 0.000 1.107 287 F CA 1.156 59.207 58.000 0.086 0.000 1.208 287 F CB -0.954 38.150 39.000 0.175 0.000 1.033 287 F HN -0.146 nan 8.300 nan 0.000 0.478 288 V N 1.110 120.785 119.914 -0.399 0.000 2.223 288 V HA -0.455 3.664 4.120 -0.001 0.000 0.253 288 V C 2.546 178.346 176.094 -0.489 0.000 1.061 288 V CA 2.716 64.721 62.300 -0.492 0.000 1.035 288 V CB -1.481 30.343 31.823 0.000 0.000 0.653 288 V HN 0.559 nan 8.190 nan 0.000 0.454 289 S N -0.122 115.330 115.700 -0.414 0.000 2.380 289 S HA -0.367 4.103 4.470 -0.001 0.000 0.229 289 S C 2.039 176.453 174.600 -0.311 0.000 1.050 289 S CA 2.137 60.059 58.200 -0.462 0.000 1.100 289 S CB -0.701 62.274 63.200 -0.376 0.000 0.984 289 S HN 0.568 nan 8.310 nan 0.000 0.434 290 R N 1.772 122.141 120.500 -0.218 0.000 2.153 290 R HA -0.165 4.174 4.340 -0.001 0.000 0.252 290 R C 1.514 177.720 176.300 -0.155 0.000 1.158 290 R CA 1.639 57.670 56.100 -0.114 0.000 0.975 290 R CB -0.616 29.720 30.300 0.060 0.000 0.871 290 R HN 0.582 nan 8.270 nan 0.000 0.450 291 I N -0.621 119.748 120.570 -0.335 0.000 3.838 291 I HA 0.123 4.293 4.170 -0.001 0.000 0.320 291 I C 0.372 176.380 176.117 -0.182 0.000 1.429 291 I CA 0.365 61.528 61.300 -0.228 0.000 1.223 291 I CB -0.349 37.474 38.000 -0.296 0.000 1.147 291 I HN 0.101 nan 8.210 nan 0.000 0.410 292 L N -0.410 120.703 121.223 -0.183 0.000 4.117 292 L HA 0.375 4.715 4.340 -0.001 0.000 0.403 292 L C 1.701 178.486 176.870 -0.141 0.000 1.051 292 L CA 0.359 55.097 54.840 -0.170 0.000 1.521 292 L CB -0.244 41.666 42.059 -0.249 0.000 1.894 292 L HN 0.289 nan 8.230 nan 0.000 0.632 293 G N 1.918 110.636 108.800 -0.137 0.000 2.987 293 G HA2 -0.476 3.483 3.960 -0.001 0.000 0.363 293 G HA3 -0.476 3.483 3.960 -0.001 0.000 0.363 293 G C 0.550 175.389 174.900 -0.100 0.000 1.224 293 G CA 1.153 46.194 45.100 -0.098 0.000 1.042 293 G HN 0.227 nan 8.290 nan 0.000 0.644 294 M N 3.564 123.121 119.600 -0.072 0.000 2.720 294 M HA 0.504 4.984 4.480 -0.001 0.000 0.328 294 M C 0.656 176.906 176.300 -0.083 0.000 1.682 294 M CA -0.327 54.937 55.300 -0.061 0.000 1.381 294 M CB -0.500 32.080 32.600 -0.033 0.000 1.868 294 M HN 1.011 nan 8.290 nan 0.000 0.459 295 G N 5.659 114.399 108.800 -0.100 0.000 3.378 295 G HA2 0.324 4.283 3.960 -0.001 0.000 0.332 295 G HA3 0.324 4.283 3.960 -0.001 0.000 0.332 295 G C 0.272 175.130 174.900 -0.070 0.000 1.490 295 G CA -0.397 44.634 45.100 -0.115 0.000 1.068 295 G HN 0.778 nan 8.290 nan 0.000 0.492 296 D N 2.732 123.109 120.400 -0.039 0.000 2.128 296 D HA -0.121 4.519 4.640 -0.001 0.000 0.213 296 D C 2.696 178.989 176.300 -0.011 0.000 0.983 296 D CA 0.962 54.950 54.000 -0.021 0.000 0.889 296 D CB -0.357 40.438 40.800 -0.009 0.000 1.018 296 D HN 0.576 nan 8.370 nan 0.000 0.448 297 I N 0.838 121.409 120.570 0.001 0.000 3.917 297 I HA -0.528 3.642 4.170 -0.001 0.000 0.149 297 I C 2.053 178.179 176.117 0.015 0.000 0.698 297 I CA 3.062 64.371 61.300 0.016 0.000 0.967 297 I CB -1.482 36.535 38.000 0.028 0.000 0.796 297 I HN 0.111 nan 8.210 nan 0.000 0.265 298 E N 0.944 121.154 120.200 0.017 0.000 2.217 298 E HA -0.386 3.963 4.350 -0.001 0.000 0.219 298 E C 2.059 178.667 176.600 0.012 0.000 1.070 298 E CA 2.465 58.881 56.400 0.027 0.000 0.889 298 E CB -0.523 29.196 29.700 0.032 0.000 0.768 298 E HN 0.808 nan 8.360 nan 0.000 0.465 299 S N 0.905 116.606 115.700 0.001 0.000 2.472 299 S HA -0.221 4.249 4.470 -0.001 0.000 0.213 299 S C 2.146 176.741 174.600 -0.009 0.000 1.064 299 S CA 1.615 59.811 58.200 -0.007 0.000 1.144 299 S CB -0.474 62.720 63.200 -0.009 0.000 1.085 299 S HN 0.382 nan 8.310 nan 0.000 0.405 300 I N 1.969 122.534 120.570 -0.007 0.000 2.285 300 I HA -0.203 3.966 4.170 -0.001 0.000 0.253 300 I C 2.200 178.314 176.117 -0.006 0.000 1.104 300 I CA 2.209 63.504 61.300 -0.009 0.000 1.372 300 I CB -0.930 37.069 38.000 -0.001 0.000 1.057 300 I HN 0.587 nan 8.210 nan 0.000 0.431 301 L N 0.670 121.897 121.223 0.007 0.000 1.932 301 L HA -0.258 4.081 4.340 -0.001 0.000 0.217 301 L C 2.630 179.502 176.870 0.003 0.000 1.077 301 L CA 2.204 57.054 54.840 0.017 0.000 0.765 301 L CB -0.681 41.395 42.059 0.029 0.000 0.888 301 L HN 0.309 nan 8.230 nan 0.000 0.433 302 E N -0.178 120.021 120.200 -0.002 0.000 2.301 302 E HA -0.260 4.090 4.350 -0.001 0.000 0.202 302 E C 1.915 178.494 176.600 -0.035 0.000 1.017 302 E CA 1.405 57.797 56.400 -0.013 0.000 0.831 302 E CB 0.091 29.784 29.700 -0.013 0.000 0.742 302 E HN 0.414 nan 8.360 nan 0.000 0.491 303 K N -0.309 120.065 120.400 -0.043 0.000 2.147 303 K HA -0.114 4.205 4.320 -0.001 0.000 0.205 303 K C 2.085 178.644 176.600 -0.070 0.000 1.049 303 K CA 0.961 57.204 56.287 -0.073 0.000 0.936 303 K CB -0.883 31.576 32.500 -0.069 0.000 0.722 303 K HN 0.125 nan 8.250 nan 0.000 0.446 304 V N 2.326 122.219 119.914 -0.035 0.000 2.231 304 V HA -0.329 3.790 4.120 -0.001 0.000 0.250 304 V C 2.682 178.766 176.094 -0.016 0.000 1.058 304 V CA 2.359 64.648 62.300 -0.018 0.000 1.022 304 V CB -0.566 31.259 31.823 0.005 0.000 0.640 304 V HN 0.421 nan 8.190 nan 0.000 0.445 305 K N -0.063 120.329 120.400 -0.012 0.000 2.089 305 K HA -0.230 4.089 4.320 -0.001 0.000 0.210 305 K C 2.086 178.667 176.600 -0.032 0.000 1.048 305 K CA 1.966 58.255 56.287 0.004 0.000 0.926 305 K CB -0.779 31.722 32.500 0.001 0.000 0.714 305 K HN 0.525 nan 8.250 nan 0.000 0.448 306 G N 1.839 110.556 108.800 -0.137 0.000 2.639 306 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.216 306 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.216 306 G C 1.306 176.027 174.900 -0.298 0.000 1.267 306 G CA 1.073 45.958 45.100 -0.358 0.000 0.801 306 G HN 0.299 nan 8.290 nan 0.000 0.592 307 L N 1.068 122.212 121.223 -0.131 0.000 1.913 307 L HA 0.115 4.455 4.340 -0.001 0.000 0.217 307 L C 0.898 177.822 176.870 0.090 0.000 1.086 307 L CA 1.239 56.075 54.840 -0.006 0.000 0.772 307 L CB -1.399 40.652 42.059 -0.014 0.000 0.887 307 L HN 0.310 nan 8.230 nan 0.000 0.432 308 E N 1.576 121.807 120.200 0.051 0.000 2.734 308 E HA -0.003 4.347 4.350 -0.001 0.000 0.235 308 E C 0.132 176.797 176.600 0.107 0.000 1.107 308 E CA 1.104 57.544 56.400 0.067 0.000 0.951 308 E CB -0.477 29.247 29.700 0.040 0.000 0.955 308 E HN 0.446 nan 8.360 nan 0.000 0.515 309 E N 0.591 120.873 120.200 0.136 0.000 4.499 309 E HA -0.178 4.172 4.350 -0.001 0.000 0.383 309 E C -0.244 176.484 176.600 0.215 0.000 0.592 309 E CA 0.065 56.556 56.400 0.152 0.000 1.566 309 E CB -1.207 28.590 29.700 0.162 0.000 1.902 309 E HN 0.514 nan 8.360 nan 0.000 0.316 310 Y N 0.151 120.448 120.300 -0.005 0.000 2.589 310 Y HA 0.097 4.646 4.550 -0.001 0.000 0.271 310 Y C 1.673 177.571 175.900 -0.003 0.000 1.107 310 Y CA 0.929 59.024 58.100 -0.007 0.000 1.273 310 Y CB 0.533 38.984 38.460 -0.015 0.000 1.266 310 Y HN -0.008 nan 8.280 nan 0.000 0.504 311 D N 0.338 120.792 120.400 0.089 0.000 2.190 311 D HA -0.210 4.430 4.640 -0.001 0.000 0.200 311 D C 1.869 178.159 176.300 -0.016 0.000 0.992 311 D CA 1.277 55.301 54.000 0.039 0.000 0.854 311 D CB -0.201 40.624 40.800 0.042 0.000 0.936 311 D HN 0.163 nan 8.370 nan 0.000 0.462 312 K N 0.182 120.559 120.400 -0.038 0.000 2.097 312 K HA -0.238 4.082 4.320 -0.001 0.000 0.214 312 K C 1.784 178.320 176.600 -0.107 0.000 1.052 312 K CA 1.419 57.660 56.287 -0.076 0.000 0.932 312 K CB -0.066 32.367 32.500 -0.112 0.000 0.716 312 K HN 0.072 nan 8.250 nan 0.000 0.455 313 I N 1.324 121.789 120.570 -0.175 0.000 2.036 313 I HA -0.316 3.854 4.170 -0.001 0.000 0.231 313 I C 1.989 178.065 176.117 -0.068 0.000 1.044 313 I CA 1.455 62.665 61.300 -0.150 0.000 1.315 313 I CB -1.680 36.212 38.000 -0.180 0.000 1.051 313 I HN 0.467 nan 8.210 nan 0.000 0.391 314 Q N 1.185 120.962 119.800 -0.039 0.000 2.462 314 Q HA -0.341 3.999 4.340 -0.001 0.000 0.589 314 Q C 1.402 177.398 176.000 -0.007 0.000 0.600 314 Q CA 2.545 58.344 55.803 -0.006 0.000 0.979 314 Q CB -0.814 27.930 28.738 0.011 0.000 1.704 314 Q HN 0.443 nan 8.270 nan 0.000 1.007 315 K N 0.603 121.003 120.400 -0.000 0.000 1.858 315 K HA -0.291 4.028 4.320 -0.001 0.000 0.111 315 K C 0.423 177.023 176.600 0.000 0.000 1.078 315 K CA 2.331 58.618 56.287 0.000 0.000 0.417 315 K CB -1.472 31.024 32.500 -0.006 0.000 0.587 315 K HN 0.683 nan 8.250 nan 0.000 0.950 316 K N 2.034 122.431 120.400 -0.005 0.000 2.123 316 K HA 0.550 4.870 4.320 -0.001 0.000 0.248 316 K C 1.062 177.654 176.600 -0.013 0.000 0.969 316 K CA -0.662 55.622 56.287 -0.004 0.000 0.882 316 K CB 1.946 34.444 32.500 -0.003 0.000 1.080 316 K HN 0.623 nan 8.250 nan 0.000 0.441 317 M N -0.727 118.866 119.600 -0.012 0.000 2.318 317 M HA 0.192 4.672 4.480 -0.001 0.000 0.214 317 M C -0.270 176.019 176.300 -0.019 0.000 0.737 317 M CA -0.609 54.678 55.300 -0.021 0.000 1.877 317 M CB -0.739 31.852 32.600 -0.016 0.000 1.115 317 M HN 0.693 nan 8.290 nan 0.000 0.908 318 E N 1.989 122.179 120.200 -0.016 0.000 3.188 318 E HA -0.149 4.201 4.350 -0.001 0.000 0.303 318 E C -1.233 175.361 176.600 -0.010 0.000 0.930 318 E CA 0.570 56.963 56.400 -0.012 0.000 1.002 318 E CB -0.246 29.451 29.700 -0.004 0.000 1.040 318 E HN 0.385 nan 8.360 nan 0.000 0.486 319 D N 1.316 121.711 120.400 -0.009 0.000 2.342 319 D HA 0.360 5.000 4.640 -0.001 0.000 0.243 319 D C 0.580 176.878 176.300 -0.003 0.000 1.019 319 D CA -0.137 53.859 54.000 -0.007 0.000 0.864 319 D CB 1.874 42.669 40.800 -0.009 0.000 1.315 319 D HN 0.463 nan 8.370 nan 0.000 0.468 320 V N 0.551 120.464 119.914 -0.002 0.000 0.690 320 V HA -0.379 3.741 4.120 -0.001 0.000 0.092 320 V C 0.502 176.597 176.094 0.002 0.000 0.779 320 V CA 1.325 63.626 62.300 0.000 0.000 3.099 320 V CB -1.470 30.353 31.823 0.001 0.000 0.188 320 V HN 0.707 nan 8.190 nan 0.000 0.084 321 M N -1.780 117.822 119.600 0.003 0.000 2.891 321 M HA 0.611 5.090 4.480 -0.001 0.000 0.319 321 M C 0.615 176.918 176.300 0.004 0.000 1.395 321 M CA 0.300 55.602 55.300 0.004 0.000 1.037 321 M CB 0.262 32.865 32.600 0.004 0.000 2.073 321 M HN 0.803 nan 8.290 nan 0.000 0.596 322 E N 0.343 120.546 120.200 0.005 0.000 3.621 322 E HA -0.258 4.092 4.350 -0.001 0.000 0.387 322 E C 0.327 176.931 176.600 0.007 0.000 1.599 322 E CA 1.581 57.985 56.400 0.006 0.000 1.861 322 E CB -0.863 28.840 29.700 0.006 0.000 1.692 322 E HN 0.921 nan 8.360 nan 0.000 0.421 323 G N 0.730 109.535 108.800 0.008 0.000 3.590 323 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.232 323 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.232 323 G C -0.366 174.540 174.900 0.010 0.000 1.239 323 G CA 0.557 45.663 45.100 0.009 0.000 0.861 323 G HN 0.270 nan 8.290 nan 0.000 0.580 324 K N 0.449 120.857 120.400 0.013 0.000 2.319 324 K HA 0.500 4.820 4.320 -0.001 0.000 0.265 324 K C 1.113 177.723 176.600 0.016 0.000 1.000 324 K CA 0.749 57.045 56.287 0.016 0.000 0.943 324 K CB 1.070 33.581 32.500 0.019 0.000 0.950 324 K HN 0.630 nan 8.250 nan 0.000 0.485 325 G N 1.301 110.111 108.800 0.017 0.000 3.434 325 G HA2 0.220 4.179 3.960 -0.001 0.000 0.197 325 G HA3 0.220 4.179 3.960 -0.001 0.000 0.197 325 G C -0.184 174.729 174.900 0.022 0.000 1.559 325 G CA 0.005 45.114 45.100 0.015 0.000 0.852 325 G HN 0.423 nan 8.290 nan 0.000 0.682 326 K N -1.363 119.048 120.400 0.018 0.000 4.224 326 K HA 0.654 4.974 4.320 -0.001 0.000 0.207 326 K C -0.655 175.961 176.600 0.027 0.000 1.175 326 K CA 0.051 56.352 56.287 0.024 0.000 1.769 326 K CB -0.385 32.123 32.500 0.013 0.000 2.478 326 K HN 0.321 nan 8.250 nan 0.000 0.507 327 L N -1.951 119.282 121.223 0.018 0.000 2.671 327 L HA 0.576 4.916 4.340 -0.001 0.000 0.259 327 L C -0.118 176.760 176.870 0.013 0.000 1.021 327 L CA -0.586 54.264 54.840 0.017 0.000 0.871 327 L CB 1.765 43.833 42.059 0.015 0.000 1.472 327 L HN 0.373 nan 8.230 nan 0.000 0.410 328 T N -1.155 113.409 114.554 0.016 0.000 3.646 328 T HA 0.192 4.542 4.350 -0.001 0.000 0.213 328 T C 0.644 175.360 174.700 0.026 0.000 0.860 328 T CA 0.002 62.113 62.100 0.019 0.000 1.045 328 T CB -0.245 68.630 68.868 0.011 0.000 1.057 328 T HN 0.338 nan 8.240 nan 0.000 0.340 329 L N 2.708 123.942 121.223 0.017 0.000 2.737 329 L HA 0.288 4.627 4.340 -0.001 0.000 0.246 329 L C 1.996 178.865 176.870 -0.001 0.000 1.153 329 L CA 0.838 55.682 54.840 0.007 0.000 0.920 329 L CB -0.393 41.669 42.059 0.004 0.000 1.090 329 L HN 0.213 nan 8.230 nan 0.000 0.430 330 R N -1.154 119.358 120.500 0.020 0.000 2.102 330 R HA 0.008 4.347 4.340 -0.001 0.000 0.208 330 R C 1.403 177.763 176.300 0.100 0.000 1.131 330 R CA 0.461 56.586 56.100 0.040 0.000 1.054 330 R CB -0.136 30.155 30.300 -0.014 0.000 0.954 330 R HN 0.101 nan 8.270 nan 0.000 0.465 331 D N 1.305 121.750 120.400 0.075 0.000 2.239 331 D HA -0.163 4.477 4.640 -0.001 0.000 0.202 331 D C 1.883 178.229 176.300 0.077 0.000 0.993 331 D CA 1.149 55.211 54.000 0.104 0.000 0.874 331 D CB -0.231 40.646 40.800 0.128 0.000 0.922 331 D HN 0.092 nan 8.370 nan 0.000 0.464 332 V N 0.709 120.662 119.914 0.064 0.000 2.235 332 V HA -0.340 3.780 4.120 -0.001 0.000 0.244 332 V C 2.210 178.343 176.094 0.065 0.000 1.036 332 V CA 2.228 64.555 62.300 0.046 0.000 1.001 332 V CB -0.939 30.878 31.823 -0.011 0.000 0.643 332 V HN 0.274 nan 8.190 nan 0.000 0.463 333 Y N 1.424 121.693 120.300 -0.051 0.000 2.298 333 Y HA -0.227 4.322 4.550 -0.000 0.000 0.287 333 Y C 2.169 178.055 175.900 -0.024 0.000 1.164 333 Y CA 1.603 59.682 58.100 -0.035 0.000 1.229 333 Y CB -0.698 37.727 38.460 -0.059 0.000 0.977 333 Y HN 0.196 nan 8.280 nan 0.000 0.538 334 A N 0.783 123.471 122.820 -0.220 0.000 1.873 334 A HA -0.356 3.964 4.320 -0.001 0.000 0.218 334 A C 2.270 179.663 177.584 -0.318 0.000 1.193 334 A CA 2.147 53.974 52.037 -0.350 0.000 0.629 334 A CB -1.253 17.690 19.000 -0.096 0.000 0.826 334 A HN 0.708 nan 8.150 nan 0.000 0.447 335 Q N -0.575 119.138 119.800 -0.146 0.000 2.028 335 Q HA -0.265 4.075 4.340 -0.001 0.000 0.213 335 Q C 1.786 177.692 176.000 -0.155 0.000 1.017 335 Q CA 2.395 58.138 55.803 -0.099 0.000 0.875 335 Q CB -0.422 28.308 28.738 -0.012 0.000 0.962 335 Q HN 0.585 nan 8.270 nan 0.000 0.413 336 I N 0.153 120.627 120.570 -0.160 0.000 4.126 336 I HA -0.445 3.725 4.170 -0.001 0.000 0.123 336 I C 2.264 178.275 176.117 -0.177 0.000 0.728 336 I CA 1.713 62.924 61.300 -0.149 0.000 0.916 336 I CB -1.905 35.975 38.000 -0.200 0.000 0.726 336 I HN 0.404 nan 8.210 nan 0.000 0.286 337 I N 0.526 120.930 120.570 -0.277 0.000 4.617 337 I HA -0.447 3.723 4.170 -0.001 0.000 0.084 337 I C 2.553 178.586 176.117 -0.140 0.000 0.660 337 I CA 2.868 64.042 61.300 -0.211 0.000 0.600 337 I CB -1.824 36.008 38.000 -0.280 0.000 0.520 337 I HN 0.605 nan 8.210 nan 0.000 0.203 338 A N 0.228 122.952 122.820 -0.161 0.000 2.028 338 A HA -0.377 3.942 4.320 -0.001 0.000 0.296 338 A C 2.089 179.623 177.584 -0.082 0.000 3.464 338 A CA 3.809 55.770 52.037 -0.126 0.000 1.008 338 A CB -1.746 17.169 19.000 -0.142 0.000 0.658 338 A HN 0.632 nan 8.150 nan 0.000 0.482 339 L N -2.011 119.169 121.223 -0.071 0.000 1.980 339 L HA -0.350 3.989 4.340 -0.001 0.000 0.232 339 L C 2.623 179.473 176.870 -0.034 0.000 1.092 339 L CA 2.683 57.496 54.840 -0.045 0.000 0.808 339 L CB -1.082 40.955 42.059 -0.037 0.000 0.908 339 L HN 0.562 nan 8.230 nan 0.000 0.442 340 R N 0.434 120.915 120.500 -0.032 0.000 2.113 340 R HA -0.173 4.166 4.340 -0.001 0.000 0.244 340 R C 2.290 178.580 176.300 -0.018 0.000 1.142 340 R CA 1.749 57.839 56.100 -0.018 0.000 0.953 340 R CB -0.300 29.993 30.300 -0.011 0.000 0.860 340 R HN 0.315 nan 8.270 nan 0.000 0.438 341 K N -0.321 120.061 120.400 -0.029 0.000 2.062 341 K HA -0.073 4.247 4.320 -0.001 0.000 0.205 341 K C 1.220 177.807 176.600 -0.023 0.000 1.051 341 K CA 0.978 57.250 56.287 -0.025 0.000 0.941 341 K CB -0.144 32.334 32.500 -0.037 0.000 0.719 341 K HN 0.290 nan 8.250 nan 0.000 0.440 342 M N 1.114 120.696 119.600 -0.031 0.000 3.731 342 M HA 0.029 4.509 4.480 -0.001 0.000 0.176 342 M C -0.308 175.983 176.300 -0.016 0.000 1.554 342 M CA 0.332 55.617 55.300 -0.026 0.000 1.718 342 M CB -0.838 31.741 32.600 -0.036 0.000 1.246 342 M HN 0.318 nan 8.290 nan 0.000 0.486 343 G N 1.662 110.457 108.800 -0.008 0.000 2.712 343 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.686 343 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.686 343 G C -3.074 171.825 174.900 -0.002 0.000 1.321 343 G CA -1.347 43.752 45.100 -0.001 0.000 0.813 343 G HN 0.382 nan 8.290 nan 0.000 0.599 344 P HA 0.279 nan 4.420 nan 0.000 0.276 344 P C 0.946 178.248 177.300 0.004 0.000 1.264 344 P CA -0.450 62.653 63.100 0.005 0.000 0.815 344 P CB 0.343 32.047 31.700 0.007 0.000 1.121 345 L N -0.341 120.885 121.223 0.005 0.000 2.859 345 L HA 0.194 4.534 4.340 -0.001 0.000 0.181 345 L C 1.466 178.340 176.870 0.008 0.000 1.196 345 L CA 0.824 55.666 54.840 0.004 0.000 1.062 345 L CB -1.056 41.005 42.059 0.003 0.000 1.961 345 L HN 0.521 nan 8.230 nan 0.000 0.507 346 S N -0.519 115.183 115.700 0.004 0.000 4.155 346 S HA -0.469 4.000 4.470 -0.001 0.000 0.538 346 S C 1.574 176.184 174.600 0.018 0.000 1.284 346 S CA 2.192 60.395 58.200 0.004 0.000 3.676 346 S CB -1.448 61.752 63.200 -0.001 0.000 1.966 346 S HN 0.646 nan 8.310 nan 0.000 0.455 347 K N 0.691 121.105 120.400 0.023 0.000 2.265 347 K HA -0.336 3.983 4.320 -0.001 0.000 0.210 347 K C 2.007 178.674 176.600 0.112 0.000 1.036 347 K CA 2.523 58.841 56.287 0.051 0.000 0.934 347 K CB -0.884 31.652 32.500 0.060 0.000 0.765 347 K HN 0.663 nan 8.250 nan 0.000 0.485 348 V N -1.149 118.814 119.914 0.082 0.000 2.273 348 V HA -0.162 3.957 4.120 -0.001 0.000 0.242 348 V C 2.121 178.261 176.094 0.076 0.000 1.035 348 V CA 1.462 63.813 62.300 0.084 0.000 1.013 348 V CB -1.008 30.830 31.823 0.025 0.000 0.652 348 V HN 0.363 nan 8.190 nan 0.000 0.452 349 L N 0.660 121.904 121.223 0.035 0.000 1.997 349 L HA -0.331 4.009 4.340 -0.001 0.000 0.227 349 L C 3.087 179.971 176.870 0.024 0.000 1.087 349 L CA 2.920 57.770 54.840 0.016 0.000 0.797 349 L CB -0.636 41.422 42.059 -0.001 0.000 0.902 349 L HN 0.496 nan 8.230 nan 0.000 0.441 350 Q N -0.675 119.135 119.800 0.016 0.000 1.967 350 Q HA -0.323 4.017 4.340 -0.001 0.000 0.210 350 Q C 2.190 178.201 176.000 0.018 0.000 1.005 350 Q CA 2.140 57.938 55.803 -0.008 0.000 0.862 350 Q CB -1.566 27.147 28.738 -0.042 0.000 0.939 350 Q HN 0.667 nan 8.270 nan 0.000 0.417 351 H N 0.269 119.323 119.070 -0.028 0.000 2.520 351 H HA 0.076 4.632 4.556 -0.001 0.000 0.295 351 H C 0.269 175.581 175.328 -0.026 0.000 1.096 351 H CA 0.878 56.909 56.048 -0.029 0.000 1.249 351 H CB 0.017 29.761 29.762 -0.030 0.000 1.365 351 H HN 0.202 nan 8.280 nan 0.000 0.556 352 I N -0.933 119.703 120.570 0.109 0.000 2.771 352 I HA 0.187 4.357 4.170 -0.001 0.000 0.291 352 I C -2.426 173.707 176.117 0.027 0.000 1.527 352 I CA -1.863 59.471 61.300 0.058 0.000 1.024 352 I CB 2.058 40.082 38.000 0.040 0.000 1.388 352 I HN -0.210 nan 8.210 nan 0.000 0.447 353 P HA -0.147 nan 4.420 nan 0.000 0.280 353 P C 0.096 177.399 177.300 0.005 0.000 1.304 353 P CA 0.985 64.090 63.100 0.008 0.000 0.892 353 P CB 0.310 32.016 31.700 0.010 0.000 0.795 354 G N -0.119 108.681 108.800 0.001 0.000 2.792 354 G HA2 0.076 4.036 3.960 -0.001 0.000 0.147 354 G HA3 0.076 4.036 3.960 -0.001 0.000 0.147 354 G C 0.727 175.635 174.900 0.014 0.000 1.838 354 G CA 0.368 45.468 45.100 0.000 0.000 0.980 354 G HN 0.501 nan 8.290 nan 0.000 0.436 355 L N -0.375 120.864 121.223 0.027 0.000 2.902 355 L HA 0.301 4.641 4.340 -0.001 0.000 0.254 355 L C 2.453 179.353 176.870 0.051 0.000 1.115 355 L CA 0.435 55.303 54.840 0.046 0.000 0.947 355 L CB -0.186 41.917 42.059 0.073 0.000 1.369 355 L HN 0.530 nan 8.230 nan 0.000 0.538 356 G N 1.738 110.565 108.800 0.045 0.000 2.632 356 G HA2 0.134 4.093 3.960 -0.001 0.000 0.183 356 G HA3 0.134 4.093 3.960 -0.001 0.000 0.183 356 G C 0.831 175.751 174.900 0.033 0.000 1.592 356 G CA 1.744 46.869 45.100 0.042 0.000 0.880 356 G HN 0.221 nan 8.290 nan 0.000 0.399 357 I N -3.662 116.922 120.570 0.023 0.000 3.176 357 I HA 0.239 4.409 4.170 -0.001 0.000 0.264 357 I C -0.156 175.968 176.117 0.013 0.000 1.010 357 I CA 0.299 61.611 61.300 0.020 0.000 1.576 357 I CB 0.041 38.055 38.000 0.022 0.000 2.061 357 I HN 0.467 nan 8.210 nan 0.000 0.334 358 M N 1.427 121.033 119.600 0.010 0.000 5.377 358 M HA 0.507 4.987 4.480 -0.001 0.000 0.625 358 M C -2.286 174.016 176.300 0.004 0.000 2.233 358 M CA 0.131 55.435 55.300 0.006 0.000 0.330 358 M CB -0.727 31.876 32.600 0.006 0.000 3.150 358 M HN 0.306 nan 8.290 nan 0.000 0.680 359 L N 0.788 122.013 121.223 0.004 0.000 2.171 359 L HA 0.783 5.123 4.340 -0.001 0.000 0.253 359 L C -1.744 175.125 176.870 -0.001 0.000 1.054 359 L CA -1.866 52.975 54.840 0.003 0.000 0.927 359 L CB 1.749 43.811 42.059 0.005 0.000 1.513 359 L HN 0.153 nan 8.230 nan 0.000 0.471 360 P HA 0.027 nan 4.420 nan 0.000 0.252 360 P C -0.546 176.750 177.300 -0.006 0.000 1.635 360 P CA 0.280 63.378 63.100 -0.004 0.000 1.206 360 P CB -0.633 31.065 31.700 -0.002 0.000 1.911 361 T N 1.038 115.587 114.554 -0.010 0.000 2.841 361 T HA 0.828 5.178 4.350 -0.001 0.000 0.276 361 T C -2.343 172.342 174.700 -0.025 0.000 1.003 361 T CA -1.418 60.673 62.100 -0.015 0.000 0.995 361 T CB 0.978 69.838 68.868 -0.012 0.000 1.260 361 T HN 0.135 nan 8.240 nan 0.000 0.581 362 P HA 0.712 nan 4.420 nan 0.000 0.292 362 P C -1.550 175.717 177.300 -0.056 0.000 1.313 362 P CA -0.848 62.222 63.100 -0.050 0.000 0.965 362 P CB 1.488 33.148 31.700 -0.068 0.000 1.303 363 S N -0.142 115.524 115.700 -0.056 0.000 3.542 363 S HA -0.046 4.423 4.470 -0.001 0.000 0.793 363 S C 0.199 174.774 174.600 -0.042 0.000 0.495 363 S CA -0.053 58.114 58.200 -0.056 0.000 1.474 363 S CB -1.147 62.011 63.200 -0.071 0.000 0.927 363 S HN 0.764 nan 8.310 nan 0.000 1.064 364 E N 1.198 121.376 120.200 -0.037 0.000 4.205 364 E HA -0.279 4.070 4.350 -0.001 0.000 0.218 364 E C 1.178 177.762 176.600 -0.026 0.000 1.537 364 E CA 1.744 58.126 56.400 -0.030 0.000 2.546 364 E CB -0.610 29.072 29.700 -0.030 0.000 2.138 364 E HN 0.933 nan 8.360 nan 0.000 0.423 365 D N 0.216 120.601 120.400 -0.024 0.000 2.309 365 D HA -0.145 4.495 4.640 -0.001 0.000 0.212 365 D C 0.333 176.620 176.300 -0.021 0.000 0.968 365 D CA 1.608 55.595 54.000 -0.022 0.000 0.882 365 D CB 0.119 40.906 40.800 -0.022 0.000 0.918 365 D HN 0.242 nan 8.370 nan 0.000 0.503 366 Q N -0.657 119.129 119.800 -0.024 0.000 2.281 366 Q HA 0.302 4.642 4.340 -0.001 0.000 0.263 366 Q C -1.716 174.269 176.000 -0.025 0.000 0.989 366 Q CA -0.814 54.976 55.803 -0.022 0.000 0.852 366 Q CB 2.263 30.987 28.738 -0.023 0.000 1.337 366 Q HN 0.231 nan 8.270 nan 0.000 0.418 367 L N 3.047 124.257 121.223 -0.022 0.000 2.638 367 L HA 0.248 4.588 4.340 -0.001 0.000 0.273 367 L C -0.613 176.241 176.870 -0.027 0.000 1.147 367 L CA 1.643 56.468 54.840 -0.024 0.000 0.941 367 L CB -0.541 41.509 42.059 -0.015 0.000 1.251 367 L HN 0.722 nan 8.230 nan 0.000 0.479 368 K N 3.496 123.873 120.400 -0.039 0.000 5.135 368 K HA 0.394 4.714 4.320 -0.001 0.000 0.711 368 K C -0.832 175.731 176.600 -0.062 0.000 0.847 368 K CA -0.423 55.837 56.287 -0.047 0.000 0.989 368 K CB 0.047 32.523 32.500 -0.040 0.000 1.935 368 K HN 0.352 nan 8.250 nan 0.000 0.948 369 I N 0.394 120.925 120.570 -0.065 0.000 5.751 369 I HA -0.161 4.009 4.170 -0.001 0.000 0.126 369 I C 0.165 176.220 176.117 -0.103 0.000 1.816 369 I CA 0.645 61.902 61.300 -0.070 0.000 2.037 369 I CB -1.290 36.673 38.000 -0.061 0.000 3.386 369 I HN 0.837 nan 8.210 nan 0.000 0.169 370 G N 0.927 109.655 108.800 -0.121 0.000 3.146 370 G HA2 0.169 4.128 3.960 -0.001 0.000 0.238 370 G HA3 0.169 4.128 3.960 -0.001 0.000 0.238 370 G C 1.149 175.959 174.900 -0.151 0.000 1.022 370 G CA 0.549 45.530 45.100 -0.198 0.000 0.880 370 G HN 0.653 nan 8.290 nan 0.000 0.533 371 E N 1.319 121.463 120.200 -0.094 0.000 2.661 371 E HA -0.430 3.920 4.350 -0.001 0.000 0.250 371 E C 1.412 177.978 176.600 -0.057 0.000 1.059 371 E CA 2.283 58.645 56.400 -0.063 0.000 1.381 371 E CB -0.680 28.990 29.700 -0.051 0.000 1.255 371 E HN 0.617 nan 8.360 nan 0.000 0.469 372 E N 0.619 120.780 120.200 -0.065 0.000 2.279 372 E HA 0.049 4.398 4.350 -0.001 0.000 0.199 372 E C 1.992 178.555 176.600 -0.060 0.000 0.893 372 E CA 0.288 56.662 56.400 -0.044 0.000 0.978 372 E CB -0.046 29.637 29.700 -0.028 0.000 0.964 372 E HN 0.262 nan 8.360 nan 0.000 0.486 373 K N 1.997 122.329 120.400 -0.113 0.000 2.304 373 K HA -0.188 4.132 4.320 -0.001 0.000 0.204 373 K C 2.227 178.685 176.600 -0.237 0.000 1.044 373 K CA 1.180 57.351 56.287 -0.193 0.000 0.932 373 K CB -0.359 31.927 32.500 -0.356 0.000 0.735 373 K HN 0.203 nan 8.250 nan 0.000 0.468 374 I N 1.778 122.236 120.570 -0.187 0.000 2.052 374 I HA -0.287 3.882 4.170 -0.001 0.000 0.235 374 I C 1.356 177.499 176.117 0.044 0.000 1.046 374 I CA 1.723 62.957 61.300 -0.111 0.000 1.308 374 I CB -0.353 37.607 38.000 -0.068 0.000 1.031 374 I HN 0.192 nan 8.210 nan 0.000 0.395 375 R N 0.759 121.286 120.500 0.045 0.000 2.808 375 R HA -0.038 4.302 4.340 -0.001 0.000 0.215 375 R C 1.238 177.614 176.300 0.128 0.000 1.569 375 R CA 0.094 56.245 56.100 0.086 0.000 1.396 375 R CB 0.037 30.369 30.300 0.055 0.000 1.048 375 R HN 0.527 nan 8.270 nan 0.000 0.501 376 R N -1.742 118.874 120.500 0.194 0.000 2.493 376 R HA 0.018 4.358 4.340 -0.001 0.000 0.177 376 R C 1.721 178.306 176.300 0.475 0.000 0.861 376 R CA 0.164 56.432 56.100 0.281 0.000 1.083 376 R CB -0.601 29.862 30.300 0.272 0.000 1.328 376 R HN 0.326 nan 8.270 nan 0.000 0.615 377 W N 2.210 123.564 121.300 0.090 0.000 2.305 377 W HA -0.230 4.429 4.660 -0.001 0.000 0.308 377 W C 2.105 178.667 176.519 0.071 0.000 1.226 377 W CA 0.729 58.132 57.345 0.097 0.000 1.253 377 W CB -0.153 29.368 29.460 0.102 0.000 1.146 377 W HN 0.082 nan 8.180 nan 0.000 0.507 378 L N 0.523 121.960 121.223 0.357 0.000 1.970 378 L HA -0.267 4.073 4.340 -0.001 0.000 0.212 378 L C 2.639 179.595 176.870 0.143 0.000 1.071 378 L CA 2.125 57.117 54.840 0.254 0.000 0.751 378 L CB -1.106 41.095 42.059 0.236 0.000 0.889 378 L HN 0.013 nan 8.230 nan 0.000 0.432 379 A N -0.084 122.822 122.820 0.143 0.000 1.826 379 A HA -0.447 3.872 4.320 -0.001 0.000 0.267 379 A C 1.993 179.593 177.584 0.027 0.000 2.510 379 A CA 3.189 55.279 52.037 0.087 0.000 0.865 379 A CB -1.710 17.352 19.000 0.103 0.000 0.830 379 A HN 0.702 nan 8.150 nan 0.000 0.508 380 A N -1.971 120.850 122.820 0.001 0.000 3.344 380 A HA 0.321 4.640 4.320 -0.001 0.000 0.147 380 A C 1.692 179.201 177.584 -0.125 0.000 1.021 380 A CA 1.402 53.404 52.037 -0.059 0.000 1.079 380 A CB -1.008 17.943 19.000 -0.082 0.000 0.957 380 A HN 1.531 nan 8.150 nan 0.000 0.543 381 L N -1.594 119.517 121.223 -0.188 0.000 3.676 381 L HA -0.468 3.871 4.340 -0.001 0.000 0.053 381 L C 1.817 178.471 176.870 -0.360 0.000 4.206 381 L CA 2.051 56.678 54.840 -0.354 0.000 0.845 381 L CB -2.054 39.669 42.059 -0.560 0.000 3.418 381 L HN 0.881 nan 8.230 nan 0.000 0.773 382 N N 0.589 119.051 118.700 -0.397 0.000 2.588 382 N HA -0.109 4.630 4.740 -0.001 0.000 0.190 382 N C 0.998 176.440 175.510 -0.113 0.000 1.094 382 N CA 1.561 54.472 53.050 -0.232 0.000 0.921 382 N CB -0.336 38.075 38.487 -0.126 0.000 0.959 382 N HN 0.550 nan 8.380 nan 0.000 0.448 383 S N -0.105 115.530 115.700 -0.109 0.000 2.618 383 S HA 0.329 4.799 4.470 -0.001 0.000 0.242 383 S C 0.071 174.633 174.600 -0.063 0.000 0.972 383 S CA -0.304 57.858 58.200 -0.063 0.000 1.004 383 S CB -0.209 62.962 63.200 -0.048 0.000 0.778 383 S HN 0.295 nan 8.310 nan 0.000 0.459 384 M N -0.002 119.553 119.600 -0.075 0.000 2.471 384 M HA 0.239 4.719 4.480 -0.001 0.000 0.284 384 M C -0.178 176.112 176.300 -0.016 0.000 1.203 384 M CA -0.336 54.933 55.300 -0.052 0.000 0.915 384 M CB 1.681 34.237 32.600 -0.073 0.000 1.734 384 M HN -0.081 nan 8.290 nan 0.000 0.485 385 T N 0.288 114.850 114.554 0.014 0.000 2.791 385 T HA 0.103 4.453 4.350 -0.001 0.000 0.323 385 T C 0.706 175.488 174.700 0.135 0.000 1.082 385 T CA 0.599 62.740 62.100 0.069 0.000 1.084 385 T CB 0.360 69.252 68.868 0.039 0.000 0.992 385 T HN 0.459 nan 8.240 nan 0.000 0.547 386 Y N 2.150 122.429 120.300 -0.035 0.000 2.026 386 Y HA -0.126 4.424 4.550 -0.001 0.000 0.253 386 Y C 2.640 178.528 175.900 -0.020 0.000 1.098 386 Y CA 2.078 60.164 58.100 -0.023 0.000 1.074 386 Y CB -0.980 37.477 38.460 -0.004 0.000 0.971 386 Y HN 0.750 nan 8.280 nan 0.000 0.482 387 K N 0.143 120.664 120.400 0.202 0.000 2.159 387 K HA -0.408 3.912 4.320 -0.001 0.000 0.217 387 K C 1.917 178.548 176.600 0.052 0.000 1.048 387 K CA 2.447 58.793 56.287 0.099 0.000 0.941 387 K CB -0.378 32.161 32.500 0.066 0.000 0.738 387 K HN 0.457 nan 8.250 nan 0.000 0.469 388 E N -0.018 120.204 120.200 0.038 0.000 2.119 388 E HA -0.256 4.093 4.350 -0.001 0.000 0.221 388 E C 1.762 178.360 176.600 -0.003 0.000 1.062 388 E CA 2.410 58.814 56.400 0.007 0.000 0.894 388 E CB -0.355 29.339 29.700 -0.010 0.000 0.785 388 E HN 0.472 nan 8.360 nan 0.000 0.472 389 L N 0.030 121.243 121.223 -0.017 0.000 2.633 389 L HA -0.028 4.312 4.340 -0.001 0.000 0.235 389 L C 1.511 178.378 176.870 -0.006 0.000 1.163 389 L CA 0.394 55.218 54.840 -0.028 0.000 0.859 389 L CB -0.350 41.675 42.059 -0.056 0.000 0.973 389 L HN -0.022 nan 8.230 nan 0.000 0.451 390 E N 0.204 120.410 120.200 0.010 0.000 2.162 390 E HA 0.018 4.368 4.350 -0.001 0.000 0.193 390 E C 0.868 177.479 176.600 0.019 0.000 0.953 390 E CA 0.479 56.890 56.400 0.018 0.000 0.849 390 E CB -0.011 29.709 29.700 0.033 0.000 0.810 390 E HN 0.272 nan 8.360 nan 0.000 0.470 391 N N 1.324 120.034 118.700 0.018 0.000 3.194 391 N HA 0.141 4.880 4.740 -0.001 0.000 0.271 391 N C -2.465 173.054 175.510 0.013 0.000 1.308 391 N CA -1.763 51.296 53.050 0.016 0.000 1.042 391 N CB 0.785 39.281 38.487 0.015 0.000 1.310 391 N HN -0.187 nan 8.380 nan 0.000 0.502 392 P HA 0.137 nan 4.420 nan 0.000 0.269 392 P C -0.899 176.416 177.300 0.025 0.000 1.601 392 P CA 0.292 63.406 63.100 0.023 0.000 0.831 392 P CB -0.431 31.291 31.700 0.036 0.000 1.688 393 N N 0.931 119.640 118.700 0.015 0.000 2.636 393 N HA 0.187 4.926 4.740 -0.001 0.000 0.287 393 N C 0.188 175.700 175.510 0.004 0.000 1.817 393 N CA -0.121 52.936 53.050 0.011 0.000 0.842 393 N CB 0.482 38.978 38.487 0.015 0.000 1.353 393 N HN 0.242 nan 8.380 nan 0.000 0.500 394 I N -3.192 117.378 120.570 -0.001 0.000 3.439 394 I HA 0.336 4.505 4.170 -0.001 0.000 0.321 394 I C -0.985 175.125 176.117 -0.011 0.000 1.435 394 I CA -0.400 60.897 61.300 -0.005 0.000 0.914 394 I CB -0.158 37.842 38.000 -0.001 0.000 1.807 394 I HN -0.210 nan 8.210 nan 0.000 0.681 395 I N 3.815 124.376 120.570 -0.016 0.000 2.204 395 I HA 0.143 4.313 4.170 -0.001 0.000 0.291 395 I C 0.248 176.346 176.117 -0.031 0.000 1.153 395 I CA -0.104 61.180 61.300 -0.026 0.000 1.546 395 I CB -0.792 37.188 38.000 -0.033 0.000 1.490 395 I HN 0.218 nan 8.210 nan 0.000 0.697 396 D N 3.291 123.675 120.400 -0.026 0.000 2.399 396 D HA 0.005 4.645 4.640 -0.001 0.000 0.241 396 D C 1.270 177.552 176.300 -0.031 0.000 1.133 396 D CA -0.501 53.484 54.000 -0.025 0.000 0.890 396 D CB 0.897 41.685 40.800 -0.019 0.000 1.201 396 D HN 0.484 nan 8.370 nan 0.000 0.432 397 K N 1.213 121.594 120.400 -0.032 0.000 2.077 397 K HA -0.282 4.037 4.320 -0.001 0.000 0.213 397 K C 1.572 178.154 176.600 -0.030 0.000 1.051 397 K CA 1.634 57.901 56.287 -0.034 0.000 0.929 397 K CB -0.722 31.760 32.500 -0.030 0.000 0.715 397 K HN 0.315 nan 8.250 nan 0.000 0.451 398 S N 1.697 117.382 115.700 -0.024 0.000 2.523 398 S HA -0.164 4.306 4.470 -0.001 0.000 0.226 398 S C 0.727 175.313 174.600 -0.023 0.000 1.062 398 S CA 1.186 59.373 58.200 -0.021 0.000 1.207 398 S CB -0.521 62.669 63.200 -0.017 0.000 1.151 398 S HN 0.363 nan 8.310 nan 0.000 0.408 399 R N 2.397 122.884 120.500 -0.021 0.000 2.637 399 R HA 0.073 4.413 4.340 -0.001 0.000 0.331 399 R C 0.828 177.111 176.300 -0.029 0.000 1.166 399 R CA 0.639 56.726 56.100 -0.022 0.000 0.993 399 R CB -0.495 29.794 30.300 -0.019 0.000 1.012 399 R HN 0.619 nan 8.270 nan 0.000 0.461 400 M N -0.132 119.449 119.600 -0.031 0.000 1.395 400 M HA -0.164 4.316 4.480 -0.001 0.000 0.207 400 M C 0.171 176.449 176.300 -0.038 0.000 0.862 400 M CA 0.515 55.791 55.300 -0.040 0.000 0.806 400 M CB -0.478 32.093 32.600 -0.049 0.000 1.831 400 M HN 0.418 nan 8.290 nan 0.000 0.743 401 R N 1.510 121.990 120.500 -0.034 0.000 2.139 401 R HA -0.102 4.238 4.340 -0.001 0.000 0.243 401 R C 2.320 178.606 176.300 -0.024 0.000 1.145 401 R CA 2.245 58.327 56.100 -0.029 0.000 0.976 401 R CB -0.712 29.573 30.300 -0.025 0.000 0.866 401 R HN 0.612 nan 8.270 nan 0.000 0.449 402 R N 1.633 122.119 120.500 -0.022 0.000 2.075 402 R HA -0.120 4.220 4.340 -0.001 0.000 0.232 402 R C 2.062 178.350 176.300 -0.020 0.000 1.126 402 R CA 1.526 57.615 56.100 -0.019 0.000 0.963 402 R CB -0.286 30.004 30.300 -0.018 0.000 0.858 402 R HN 0.212 nan 8.270 nan 0.000 0.435 403 I N 1.546 122.100 120.570 -0.027 0.000 2.179 403 I HA -0.213 3.956 4.170 -0.001 0.000 0.242 403 I C 2.808 178.909 176.117 -0.026 0.000 1.088 403 I CA 1.183 62.464 61.300 -0.031 0.000 1.357 403 I CB -0.667 37.306 38.000 -0.045 0.000 1.051 403 I HN 0.277 nan 8.210 nan 0.000 0.409 404 A N 1.914 124.717 122.820 -0.029 0.000 1.863 404 A HA -0.316 4.004 4.320 -0.001 0.000 0.218 404 A C 2.296 179.874 177.584 -0.010 0.000 1.233 404 A CA 2.690 54.714 52.037 -0.023 0.000 0.655 404 A CB -1.043 17.941 19.000 -0.027 0.000 0.839 404 A HN 0.667 nan 8.150 nan 0.000 0.454 405 E N -1.081 119.112 120.200 -0.010 0.000 2.046 405 E HA 0.023 4.373 4.350 -0.001 0.000 0.190 405 E C 2.077 178.675 176.600 -0.003 0.000 0.982 405 E CA 0.893 57.290 56.400 -0.004 0.000 0.800 405 E CB -0.938 28.758 29.700 -0.005 0.000 0.756 405 E HN 0.442 nan 8.360 nan 0.000 0.449 406 G N 1.607 110.402 108.800 -0.008 0.000 2.507 406 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.221 406 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.221 406 G C 1.817 176.714 174.900 -0.004 0.000 1.119 406 G CA 1.506 46.602 45.100 -0.007 0.000 0.751 406 G HN 0.477 nan 8.290 nan 0.000 0.574 407 S N -1.268 114.430 115.700 -0.004 0.000 2.524 407 S HA 0.394 4.863 4.470 -0.001 0.000 0.216 407 S C 1.853 176.462 174.600 0.015 0.000 0.987 407 S CA 0.909 59.112 58.200 0.005 0.000 0.909 407 S CB 0.231 63.432 63.200 0.001 0.000 0.781 407 S HN 1.586 nan 8.310 nan 0.000 0.521 408 G N 0.837 109.644 108.800 0.012 0.000 2.175 408 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.244 408 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.244 408 G C -0.134 174.778 174.900 0.021 0.000 0.982 408 G CA 0.103 45.213 45.100 0.016 0.000 0.641 408 G HN 0.514 nan 8.290 nan 0.000 0.527 409 L N 1.540 122.777 121.223 0.022 0.000 2.257 409 L HA 0.390 4.729 4.340 -0.001 0.000 0.290 409 L C 0.780 177.659 176.870 0.015 0.000 1.044 409 L CA -0.891 53.966 54.840 0.029 0.000 0.810 409 L CB 1.410 43.497 42.059 0.047 0.000 1.193 409 L HN 0.149 nan 8.230 nan 0.000 0.425 410 E N 3.315 123.524 120.200 0.016 0.000 2.585 410 E HA -0.022 4.327 4.350 -0.001 0.000 0.252 410 E C 0.941 177.541 176.600 -0.001 0.000 0.981 410 E CA 0.117 56.521 56.400 0.007 0.000 0.943 410 E CB 0.777 30.483 29.700 0.010 0.000 0.923 410 E HN 0.426 nan 8.360 nan 0.000 0.486 411 V N 6.297 126.203 119.914 -0.013 0.000 2.409 411 V HA -0.504 3.615 4.120 -0.001 0.000 0.212 411 V C 1.928 178.001 176.094 -0.035 0.000 0.908 411 V CA 2.650 64.933 62.300 -0.029 0.000 1.074 411 V CB -1.407 30.398 31.823 -0.030 0.000 0.817 411 V HN 0.974 nan 8.190 nan 0.000 0.537 412 E N -0.807 119.371 120.200 -0.036 0.000 2.884 412 E HA -0.470 3.879 4.350 -0.001 0.000 0.224 412 E C 1.677 178.246 176.600 -0.051 0.000 0.921 412 E CA 2.366 58.742 56.400 -0.041 0.000 1.498 412 E CB -0.793 28.899 29.700 -0.012 0.000 1.476 412 E HN 0.836 nan 8.360 nan 0.000 0.464 413 E N 0.136 120.336 120.200 0.000 0.000 2.276 413 E HA -0.277 4.073 4.350 -0.001 0.000 0.226 413 E C 2.036 178.601 176.600 -0.058 0.000 1.090 413 E CA 2.312 58.743 56.400 0.051 0.000 0.930 413 E CB -0.491 29.270 29.700 0.101 0.000 0.791 413 E HN 0.322 nan 8.360 nan 0.000 0.467 414 V N -0.009 119.830 119.914 -0.125 0.000 2.232 414 V HA -0.214 3.906 4.120 -0.001 0.000 0.239 414 V C 2.319 178.220 176.094 -0.322 0.000 1.040 414 V CA 1.889 64.050 62.300 -0.233 0.000 0.996 414 V CB -0.641 31.089 31.823 -0.155 0.000 0.638 414 V HN 0.164 nan 8.190 nan 0.000 0.453 415 R N 0.309 120.664 120.500 -0.242 0.000 2.159 415 R HA -0.231 4.109 4.340 -0.001 0.000 0.252 415 R C 1.535 177.570 176.300 -0.443 0.000 1.144 415 R CA 1.959 57.893 56.100 -0.277 0.000 0.961 415 R CB -0.408 29.779 30.300 -0.187 0.000 0.877 415 R HN 0.623 nan 8.270 nan 0.000 0.444 416 E N 0.644 120.613 120.200 -0.384 0.000 3.187 416 E HA -0.083 4.266 4.350 -0.001 0.000 0.297 416 E C 0.159 176.314 176.600 -0.743 0.000 1.515 416 E CA 0.240 56.348 56.400 -0.487 0.000 1.641 416 E CB -0.030 29.563 29.700 -0.179 0.000 1.314 416 E HN 0.317 nan 8.360 nan 0.000 0.462 417 L N -4.959 115.572 121.223 -1.153 0.000 1.728 417 L HA -0.010 4.329 4.340 -0.001 0.000 0.193 417 L C 1.210 176.769 176.870 -2.184 0.000 1.247 417 L CA 0.055 54.014 54.840 -1.469 0.000 1.304 417 L CB -0.637 40.650 42.059 -1.286 0.000 2.616 417 L HN 0.077 nan 8.230 nan 0.000 0.504 418 L N 0.939 121.349 121.223 -1.355 0.000 2.171 418 L HA -0.275 4.064 4.340 -0.001 0.000 0.216 418 L C 2.255 178.685 176.870 -0.734 0.000 1.084 418 L CA 2.317 56.646 54.840 -0.852 0.000 0.771 418 L CB -0.840 40.997 42.059 -0.369 0.000 0.890 418 L HN 0.538 nan 8.230 nan 0.000 0.437 419 E N -1.418 118.355 120.200 -0.712 0.000 2.190 419 E HA -0.130 4.219 4.350 -0.001 0.000 0.191 419 E C 1.617 178.366 176.600 0.249 0.000 0.978 419 E CA 0.625 56.922 56.400 -0.170 0.000 0.839 419 E CB -0.379 29.262 29.700 -0.098 0.000 0.787 419 E HN 0.501 nan 8.360 nan 0.000 0.473 420 W N 0.309 121.386 121.300 -0.372 0.000 3.109 420 W HA -0.073 4.587 4.660 -0.000 0.000 0.242 420 W C 0.276 177.042 176.519 0.412 0.000 1.318 420 W CA -0.297 57.065 57.345 0.029 0.000 1.491 420 W CB 0.010 29.596 29.460 0.209 0.000 1.120 420 W HN 0.171 nan 8.180 nan 0.000 0.715 421 Y N -2.006 118.477 120.300 0.304 0.000 2.846 421 Y HA 0.097 4.647 4.550 -0.001 0.000 0.258 421 Y C 1.898 177.870 175.900 0.121 0.000 1.077 421 Y CA -0.468 57.730 58.100 0.163 0.000 1.270 421 Y CB -1.159 37.335 38.460 0.057 0.000 1.476 421 Y HN -0.158 nan 8.280 nan 0.000 0.460 422 N N 0.646 119.501 118.700 0.258 0.000 2.467 422 N HA -0.063 4.676 4.740 -0.001 0.000 0.184 422 N C 1.054 176.648 175.510 0.140 0.000 1.106 422 N CA 0.503 53.645 53.050 0.155 0.000 0.892 422 N CB 0.169 38.712 38.487 0.094 0.000 0.969 422 N HN 0.341 nan 8.380 nan 0.000 0.454 423 N N 0.693 119.503 118.700 0.184 0.000 2.499 423 N HA 0.031 4.770 4.740 -0.001 0.000 0.182 423 N C 1.633 177.220 175.510 0.129 0.000 1.034 423 N CA 0.116 53.255 53.050 0.148 0.000 0.882 423 N CB 0.073 38.665 38.487 0.176 0.000 1.125 423 N HN -0.013 nan 8.380 nan 0.000 0.436 424 M N 2.785 122.490 119.600 0.174 0.000 2.706 424 M HA -0.297 4.183 4.480 -0.001 0.000 0.266 424 M C 1.428 177.788 176.300 0.100 0.000 1.060 424 M CA 2.389 57.773 55.300 0.140 0.000 1.070 424 M CB -1.576 31.144 32.600 0.200 0.000 1.241 424 M HN 0.338 nan 8.290 nan 0.000 0.488 425 N N -0.717 118.047 118.700 0.108 0.000 2.053 425 N HA -0.347 4.392 4.740 -0.001 0.000 0.200 425 N C 1.804 177.351 175.510 0.062 0.000 1.041 425 N CA 1.777 54.873 53.050 0.077 0.000 0.882 425 N CB -0.715 37.820 38.487 0.080 0.000 1.080 425 N HN 0.383 nan 8.380 nan 0.000 0.481 426 R N 0.316 120.856 120.500 0.066 0.000 2.290 426 R HA -0.237 4.103 4.340 -0.001 0.000 0.232 426 R C 2.160 178.484 176.300 0.040 0.000 1.110 426 R CA 2.369 58.500 56.100 0.052 0.000 0.871 426 R CB -0.967 29.369 30.300 0.060 0.000 0.964 426 R HN 0.311 nan 8.270 nan 0.000 0.410 427 L N -0.169 121.077 121.223 0.040 0.000 1.961 427 L HA -0.149 4.191 4.340 -0.001 0.000 0.209 427 L C 2.243 179.129 176.870 0.027 0.000 1.075 427 L CA 1.600 56.456 54.840 0.026 0.000 0.749 427 L CB -1.538 40.533 42.059 0.019 0.000 0.890 427 L HN 0.364 nan 8.230 nan 0.000 0.433 428 L N 1.361 122.605 121.223 0.034 0.000 2.054 428 L HA -0.333 4.007 4.340 -0.001 0.000 0.240 428 L C 2.403 179.289 176.870 0.027 0.000 1.107 428 L CA 2.880 57.740 54.840 0.033 0.000 0.833 428 L CB -1.340 40.747 42.059 0.047 0.000 0.929 428 L HN 0.706 nan 8.230 nan 0.000 0.447 429 K N -0.389 120.029 120.400 0.030 0.000 2.589 429 K HA -0.214 4.106 4.320 -0.001 0.000 0.195 429 K C 0.884 177.495 176.600 0.019 0.000 1.042 429 K CA 0.766 57.067 56.287 0.024 0.000 0.940 429 K CB -0.607 31.909 32.500 0.027 0.000 0.776 429 K HN 0.272 nan 8.250 nan 0.000 0.487 430 M N 2.563 122.174 119.600 0.018 0.000 3.593 430 M HA 0.055 4.535 4.480 -0.001 0.000 0.204 430 M C -1.168 175.138 176.300 0.010 0.000 1.569 430 M CA -0.743 54.565 55.300 0.014 0.000 1.694 430 M CB -0.115 32.492 32.600 0.013 0.000 1.149 430 M HN -0.127 nan 8.290 nan 0.000 0.552 431 V N 4.309 124.228 119.914 0.010 0.000 2.304 431 V HA 0.240 4.360 4.120 -0.001 0.000 0.262 431 V C 0.589 176.687 176.094 0.006 0.000 1.061 431 V CA -0.603 61.701 62.300 0.007 0.000 0.872 431 V CB -0.324 31.503 31.823 0.006 0.000 1.077 431 V HN 0.819 nan 8.190 nan 0.000 0.480 432 K N 0.000 120.403 120.400 0.006 0.000 2.780 432 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 432 K CA 0.000 56.290 56.287 0.005 0.000 0.838 432 K CB 0.000 32.502 32.500 0.004 0.000 1.064 432 K HN 0.000 nan 8.250 nan 0.000 0.543