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 1puj_1_A DATA FIRST_RESID 9 DATA SEQUENCE HMAKARREVT EKLKLIDIVY ELVDARIPMS SRNPMIEDIL KNKPRIMLLN DATA SEQUENCE KADKADAAVT QQWKEHFENQ GIRSLSINSV NGQGLNQIVP ASKEILQEKF DATA SEQUENCE DRMRAKGVKP RAIRALIIGI PNVGKSTLIN RLAKKNIAXX XXXXXXXXXX DATA SEQUENCE QWVKVGKELE LLDTPGILWP KFEDELVGLR LAVTGAIKDS IINLQDVAVF DATA SEQUENCE GLRFLEEHYP ERLKERYGLD EIPEDIAELF DAIGEKRGCL MSGGLINYDK DATA SEQUENCE TTEVIIRDIR TEKFGRLSFE QPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 H HA 0.000 nan 4.556 nan 0.000 0.296 9 H C 0.000 175.332 175.328 0.006 0.000 0.993 9 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 9 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 10 M N 1.044 120.751 119.600 0.178 0.000 2.435 10 M HA 0.228 4.708 4.480 -0.000 0.000 0.262 10 M C 1.525 177.868 176.300 0.072 0.000 1.065 10 M CA 2.411 57.777 55.300 0.110 0.000 1.076 10 M CB -0.083 32.578 32.600 0.101 0.000 1.403 10 M HN 0.214 nan 8.290 nan 0.000 0.454 11 A N 0.580 123.430 122.820 0.049 0.000 1.988 11 A HA 0.138 4.458 4.320 -0.000 0.000 0.198 11 A C 2.056 179.639 177.584 -0.002 0.000 1.507 11 A CA 0.421 52.469 52.037 0.020 0.000 0.901 11 A CB -0.278 18.728 19.000 0.011 0.000 1.007 11 A HN 0.390 nan 8.150 nan 0.000 0.502 12 K N 0.466 120.849 120.400 -0.027 0.000 1.987 12 K HA -0.152 4.168 4.320 -0.000 0.000 0.216 12 K C 2.065 178.646 176.600 -0.033 0.000 1.051 12 K CA 1.753 58.008 56.287 -0.053 0.000 0.942 12 K CB -0.373 32.057 32.500 -0.117 0.000 0.722 12 K HN 0.319 nan 8.250 nan 0.000 0.444 13 A N 1.351 124.163 122.820 -0.014 0.000 1.972 13 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 13 A C 2.153 179.739 177.584 0.003 0.000 1.169 13 A CA 1.638 53.676 52.037 0.002 0.000 0.635 13 A CB -0.573 18.450 19.000 0.037 0.000 0.810 13 A HN 0.499 nan 8.150 nan 0.000 0.446 14 R N 0.380 120.888 120.500 0.013 0.000 2.081 14 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 14 R C 2.385 178.682 176.300 -0.005 0.000 1.131 14 R CA 1.768 57.875 56.100 0.011 0.000 0.960 14 R CB -0.283 30.031 30.300 0.023 0.000 0.856 14 R HN 0.670 nan 8.270 nan 0.000 0.436 15 R N 0.018 120.512 120.500 -0.011 0.000 2.148 15 R HA -0.033 4.307 4.340 -0.000 0.000 0.223 15 R C 1.663 177.946 176.300 -0.029 0.000 1.088 15 R CA 1.509 57.598 56.100 -0.018 0.000 0.985 15 R CB -0.358 29.931 30.300 -0.019 0.000 0.880 15 R HN 0.331 nan 8.270 nan 0.000 0.451 16 E N 1.068 121.249 120.200 -0.033 0.000 2.110 16 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 16 E C 1.946 178.514 176.600 -0.052 0.000 0.988 16 E CA 1.506 57.879 56.400 -0.046 0.000 0.804 16 E CB 0.058 29.730 29.700 -0.046 0.000 0.745 16 E HN 0.194 nan 8.360 nan 0.000 0.458 17 V N 0.862 120.752 119.914 -0.039 0.000 2.407 17 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 17 V C 2.237 178.308 176.094 -0.038 0.000 1.041 17 V CA 1.887 64.163 62.300 -0.040 0.000 1.040 17 V CB -0.547 31.260 31.823 -0.026 0.000 0.671 17 V HN 0.297 nan 8.190 nan 0.000 0.455 18 T N -0.188 114.349 114.554 -0.029 0.000 2.759 18 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 18 T C 1.837 176.520 174.700 -0.029 0.000 1.042 18 T CA 1.460 63.545 62.100 -0.024 0.000 1.140 18 T CB -0.194 68.664 68.868 -0.017 0.000 0.864 18 T HN 0.469 nan 8.240 nan 0.000 0.455 19 E N 1.610 121.788 120.200 -0.037 0.000 2.028 19 E HA -0.020 4.330 4.350 -0.000 0.000 0.190 19 E C 2.224 178.791 176.600 -0.055 0.000 0.984 19 E CA 0.958 57.332 56.400 -0.043 0.000 0.800 19 E CB -0.245 29.425 29.700 -0.050 0.000 0.758 19 E HN 0.487 nan 8.360 nan 0.000 0.448 20 K N 0.732 121.084 120.400 -0.080 0.000 2.280 20 K HA -0.016 4.304 4.320 -0.000 0.000 0.202 20 K C 2.262 178.817 176.600 -0.074 0.000 1.047 20 K CA 0.398 56.617 56.287 -0.113 0.000 0.942 20 K CB -0.116 32.290 32.500 -0.156 0.000 0.739 20 K HN 0.072 nan 8.250 nan 0.000 0.457 21 L N 1.045 122.240 121.223 -0.047 0.000 2.201 21 L HA -0.174 4.165 4.340 -0.000 0.000 0.212 21 L C 1.875 178.743 176.870 -0.004 0.000 1.105 21 L CA 1.248 56.073 54.840 -0.025 0.000 0.775 21 L CB -0.212 41.834 42.059 -0.021 0.000 0.913 21 L HN 0.137 nan 8.230 nan 0.000 0.440 22 K N 0.001 120.398 120.400 -0.004 0.000 2.365 22 K HA -0.040 4.279 4.320 -0.000 0.000 0.199 22 K C 1.517 178.139 176.600 0.037 0.000 1.045 22 K CA 0.782 57.077 56.287 0.012 0.000 0.962 22 K CB 0.091 32.594 32.500 0.005 0.000 0.759 22 K HN 0.348 nan 8.250 nan 0.000 0.469 23 L N 0.897 122.147 121.223 0.045 0.000 2.693 23 L HA 0.247 4.587 4.340 -0.000 0.000 0.235 23 L C 0.320 177.314 176.870 0.205 0.000 1.127 23 L CA -0.479 54.436 54.840 0.125 0.000 0.914 23 L CB -0.006 42.121 42.059 0.113 0.000 1.193 23 L HN 0.115 nan 8.230 nan 0.000 0.502 24 I N -5.293 115.352 120.570 0.125 0.000 2.797 24 I HA 0.426 4.596 4.170 -0.000 0.000 0.307 24 I C 0.316 176.488 176.117 0.092 0.000 1.033 24 I CA -0.333 61.050 61.300 0.138 0.000 1.071 24 I CB 1.187 39.226 38.000 0.065 0.000 1.255 24 I HN -0.172 nan 8.210 nan 0.000 0.445 25 D N 2.633 123.088 120.400 0.092 0.000 2.277 25 D HA 0.281 4.921 4.640 -0.000 0.000 0.209 25 D C 0.184 176.504 176.300 0.033 0.000 0.970 25 D CA 1.286 55.344 54.000 0.097 0.000 0.874 25 D CB 1.173 42.079 40.800 0.177 0.000 0.982 25 D HN 0.548 nan 8.370 nan 0.000 0.504 26 I N 0.468 121.021 120.570 -0.028 0.000 2.913 26 I HA 0.202 4.372 4.170 -0.000 0.000 0.302 26 I C -1.688 174.347 176.117 -0.137 0.000 1.246 26 I CA -0.793 60.472 61.300 -0.058 0.000 1.010 26 I CB 2.681 40.658 38.000 -0.039 0.000 1.259 26 I HN -0.401 nan 8.210 nan 0.000 0.434 27 V N 6.471 126.352 119.914 -0.054 0.000 2.483 27 V HA 0.355 4.474 4.120 -0.000 0.000 0.295 27 V C -0.934 175.235 176.094 0.125 0.000 1.035 27 V CA -0.215 62.062 62.300 -0.040 0.000 0.896 27 V CB 1.506 33.324 31.823 -0.007 0.000 0.986 27 V HN 0.503 nan 8.190 nan 0.000 0.447 28 Y N 2.924 123.221 120.300 -0.004 0.000 2.593 28 Y HA 0.357 4.907 4.550 -0.000 0.000 0.331 28 Y C 0.569 176.457 175.900 -0.021 0.000 0.986 28 Y CA -0.601 57.494 58.100 -0.009 0.000 1.262 28 Y CB 1.157 39.620 38.460 0.005 0.000 1.098 28 Y HN 0.640 nan 8.280 nan 0.000 0.506 29 E N 4.250 124.515 120.200 0.110 0.000 2.052 29 E HA 0.215 4.565 4.350 -0.000 0.000 0.283 29 E C -1.344 175.257 176.600 0.002 0.000 1.071 29 E CA -0.747 55.667 56.400 0.024 0.000 0.851 29 E CB 0.617 30.294 29.700 -0.038 0.000 1.066 29 E HN 0.535 nan 8.360 nan 0.000 0.396 30 L N 5.406 126.637 121.223 0.013 0.000 2.290 30 L HA 0.253 4.593 4.340 -0.000 0.000 0.284 30 L C -0.246 176.615 176.870 -0.015 0.000 1.078 30 L CA -0.197 54.644 54.840 0.002 0.000 0.815 30 L CB 1.304 43.373 42.059 0.016 0.000 1.162 30 L HN 0.366 nan 8.230 nan 0.000 0.435 31 V N -0.892 119.010 119.914 -0.021 0.000 3.074 31 V HA 0.604 4.724 4.120 -0.000 0.000 0.314 31 V C -0.635 175.450 176.094 -0.014 0.000 1.117 31 V CA -0.986 61.297 62.300 -0.028 0.000 1.014 31 V CB 2.065 33.854 31.823 -0.057 0.000 1.057 31 V HN 0.605 nan 8.190 nan 0.000 0.438 32 D N 1.533 121.922 120.400 -0.019 0.000 2.325 32 D HA 0.472 5.112 4.640 -0.000 0.000 0.251 32 D C 1.118 177.409 176.300 -0.016 0.000 1.196 32 D CA 0.469 54.465 54.000 -0.006 0.000 0.866 32 D CB 1.831 42.627 40.800 -0.005 0.000 1.101 32 D HN 0.896 nan 8.370 nan 0.000 0.476 33 A N 5.117 127.943 122.820 0.009 0.000 2.076 33 A HA -0.204 4.115 4.320 -0.000 0.000 0.220 33 A C 2.038 179.634 177.584 0.021 0.000 1.160 33 A CA 1.141 53.185 52.037 0.013 0.000 0.653 33 A CB -0.166 18.864 19.000 0.049 0.000 0.801 33 A HN 0.661 nan 8.150 nan 0.000 0.455 34 R N -0.727 119.812 120.500 0.066 0.000 2.189 34 R HA 0.054 4.393 4.340 -0.000 0.000 0.223 34 R C 0.240 176.636 176.300 0.159 0.000 1.092 34 R CA 1.352 57.547 56.100 0.158 0.000 0.989 34 R CB -0.253 30.203 30.300 0.261 0.000 0.876 34 R HN 0.760 nan 8.270 nan 0.000 0.457 35 I N -4.823 115.754 120.570 0.011 0.000 2.901 35 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 35 I C -2.623 173.350 176.117 -0.239 0.000 1.553 35 I CA -2.098 59.157 61.300 -0.074 0.000 0.829 35 I CB 2.041 40.033 38.000 -0.014 0.000 1.840 35 I HN -0.322 nan 8.210 nan 0.000 0.606 36 P HA -0.169 nan 4.420 nan 0.000 0.217 36 P C 1.631 178.720 177.300 -0.352 0.000 1.148 36 P CA 1.521 64.333 63.100 -0.481 0.000 0.828 36 P CB 0.298 31.480 31.700 -0.864 0.000 0.783 37 M N -1.553 117.723 119.600 -0.541 0.000 2.398 37 M HA -0.006 4.474 4.480 -0.000 0.000 0.261 37 M C 1.757 178.019 176.300 -0.063 0.000 1.125 37 M CA 1.590 56.774 55.300 -0.194 0.000 1.183 37 M CB -0.131 32.413 32.600 -0.092 0.000 1.322 37 M HN -0.260 nan 8.290 nan 0.000 0.467 38 S N 0.839 116.522 115.700 -0.028 0.000 2.469 38 S HA -0.073 4.397 4.470 -0.000 0.000 0.238 38 S C 1.647 176.328 174.600 0.136 0.000 0.998 38 S CA 1.369 59.619 58.200 0.083 0.000 0.957 38 S CB -0.458 62.786 63.200 0.074 0.000 0.764 38 S HN 0.733 nan 8.310 nan 0.000 0.514 39 S N 0.604 116.323 115.700 0.032 0.000 2.577 39 S HA 0.257 4.727 4.470 -0.000 0.000 0.219 39 S C 0.328 174.929 174.600 0.001 0.000 0.962 39 S CA -0.571 57.666 58.200 0.062 0.000 0.921 39 S CB 0.091 63.291 63.200 0.000 0.000 0.789 39 S HN 0.249 nan 8.310 nan 0.000 0.497 40 R N 2.425 122.861 120.500 -0.107 0.000 2.254 40 R HA 0.322 4.662 4.340 -0.000 0.000 0.318 40 R C -0.525 175.473 176.300 -0.505 0.000 1.031 40 R CA -0.421 55.543 56.100 -0.227 0.000 0.905 40 R CB 0.386 30.552 30.300 -0.223 0.000 1.050 40 R HN 0.175 nan 8.270 nan 0.000 0.456 41 N N 5.167 123.602 118.700 -0.441 0.000 2.439 41 N HA 0.071 4.811 4.740 -0.000 0.000 0.243 41 N C -1.677 173.491 175.510 -0.570 0.000 1.088 41 N CA -1.964 50.696 53.050 -0.651 0.000 0.940 41 N CB 1.186 39.602 38.487 -0.118 0.000 1.180 41 N HN 0.373 nan 8.380 nan 0.000 0.505 42 P HA -0.193 nan 4.420 nan 0.000 0.216 42 P C 1.622 178.771 177.300 -0.251 0.000 1.150 42 P CA 1.008 63.833 63.100 -0.459 0.000 0.837 42 P CB 0.413 31.815 31.700 -0.497 0.000 0.786 43 M N -0.515 118.967 119.600 -0.197 0.000 2.080 43 M HA -0.146 4.334 4.480 -0.000 0.000 0.260 43 M C 2.190 178.468 176.300 -0.037 0.000 1.068 43 M CA 1.998 57.278 55.300 -0.033 0.000 1.109 43 M CB -0.475 32.182 32.600 0.095 0.000 1.342 43 M HN -0.205 nan 8.290 nan 0.000 0.405 44 I N -0.103 120.438 120.570 -0.050 0.000 2.286 44 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 44 I C 2.096 178.177 176.117 -0.062 0.000 1.104 44 I CA 1.263 62.539 61.300 -0.040 0.000 1.397 44 I CB -0.656 37.326 38.000 -0.030 0.000 1.072 44 I HN 0.357 nan 8.210 nan 0.000 0.417 45 E N 0.713 120.853 120.200 -0.099 0.000 2.160 45 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 45 E C 1.642 178.201 176.600 -0.069 0.000 0.991 45 E CA 1.121 57.465 56.400 -0.095 0.000 0.810 45 E CB -0.183 29.439 29.700 -0.130 0.000 0.742 45 E HN 0.462 nan 8.360 nan 0.000 0.466 46 D N 0.720 121.082 120.400 -0.064 0.000 2.144 46 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 46 D C 1.864 178.146 176.300 -0.029 0.000 0.984 46 D CA 0.826 54.800 54.000 -0.042 0.000 0.834 46 D CB 0.073 40.852 40.800 -0.035 0.000 0.955 46 D HN 0.215 nan 8.370 nan 0.000 0.465 47 I N 0.207 120.761 120.570 -0.027 0.000 2.761 47 I HA -0.170 4.000 4.170 -0.000 0.000 0.261 47 I C 0.979 177.083 176.117 -0.022 0.000 1.198 47 I CA 0.165 61.453 61.300 -0.020 0.000 1.482 47 I CB 0.147 38.136 38.000 -0.017 0.000 1.100 47 I HN -0.101 nan 8.210 nan 0.000 0.445 48 L N 1.608 122.814 121.223 -0.029 0.000 2.939 48 L HA 0.153 4.492 4.340 -0.000 0.000 0.239 48 L C 0.690 177.546 176.870 -0.023 0.000 1.325 48 L CA 0.499 55.322 54.840 -0.027 0.000 1.170 48 L CB -0.971 41.066 42.059 -0.035 0.000 1.538 48 L HN 0.030 nan 8.230 nan 0.000 0.452 49 K N 0.662 121.051 120.400 -0.018 0.000 2.276 49 K HA 0.133 4.452 4.320 -0.000 0.000 0.283 49 K C 0.553 177.149 176.600 -0.008 0.000 1.044 49 K CA -0.054 56.224 56.287 -0.014 0.000 0.944 49 K CB 0.334 32.827 32.500 -0.012 0.000 1.012 49 K HN 0.245 nan 8.250 nan 0.000 0.472 50 N N 0.865 119.561 118.700 -0.006 0.000 2.924 50 N HA -0.210 4.529 4.740 -0.000 0.000 0.210 50 N C -0.610 174.902 175.510 0.003 0.000 0.902 50 N CA 1.169 54.218 53.050 -0.000 0.000 1.061 50 N CB -0.911 37.578 38.487 0.003 0.000 0.985 50 N HN 0.535 nan 8.380 nan 0.000 0.600 51 K N 3.707 124.108 120.400 0.000 0.000 2.412 51 K HA 0.266 4.586 4.320 -0.000 0.000 0.281 51 K C -2.400 174.203 176.600 0.004 0.000 1.027 51 K CA -1.027 55.263 56.287 0.004 0.000 0.989 51 K CB 0.451 32.950 32.500 -0.001 0.000 0.935 51 K HN -0.023 nan 8.250 nan 0.000 0.475 52 P HA 0.071 nan 4.420 nan 0.000 0.267 52 P C -1.275 176.035 177.300 0.017 0.000 1.200 52 P CA 0.138 63.245 63.100 0.012 0.000 0.772 52 P CB 0.521 32.228 31.700 0.012 0.000 0.855 53 R N 1.029 121.545 120.500 0.027 0.000 2.690 53 R HA 0.733 5.073 4.340 -0.000 0.000 0.269 53 R C -1.700 174.634 176.300 0.058 0.000 1.037 53 R CA -0.868 55.262 56.100 0.049 0.000 0.877 53 R CB 0.958 31.267 30.300 0.015 0.000 1.255 53 R HN 0.219 nan 8.270 nan 0.000 0.467 54 I N 1.817 122.445 120.570 0.097 0.000 2.533 54 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 54 I C -0.848 175.275 176.117 0.010 0.000 1.056 54 I CA -1.195 60.133 61.300 0.047 0.000 1.057 54 I CB 2.291 40.311 38.000 0.033 0.000 1.240 54 I HN 0.626 nan 8.210 nan 0.000 0.423 55 M N 7.357 126.937 119.600 -0.032 0.000 2.120 55 M HA 0.417 4.896 4.480 -0.000 0.000 0.354 55 M C -1.354 174.932 176.300 -0.023 0.000 1.287 55 M CA 0.167 55.423 55.300 -0.072 0.000 1.103 55 M CB 0.412 32.901 32.600 -0.187 0.000 1.623 55 M HN 0.386 nan 8.290 nan 0.000 0.471 56 L N 6.759 127.965 121.223 -0.029 0.000 2.277 56 L HA 0.374 4.713 4.340 -0.000 0.000 0.284 56 L C -1.067 175.807 176.870 0.006 0.000 1.028 56 L CA -0.823 54.003 54.840 -0.023 0.000 0.835 56 L CB 0.737 42.760 42.059 -0.060 0.000 1.215 56 L HN 0.580 nan 8.230 nan 0.000 0.425 57 L N 4.268 125.517 121.223 0.043 0.000 2.401 57 L HA 0.198 4.538 4.340 -0.000 0.000 0.283 57 L C 0.699 177.588 176.870 0.032 0.000 1.151 57 L CA 0.583 55.456 54.840 0.055 0.000 0.942 57 L CB -0.420 41.701 42.059 0.103 0.000 1.283 57 L HN 0.560 nan 8.230 nan 0.000 0.442 58 N N 2.549 121.260 118.700 0.018 0.000 2.381 58 N HA 0.094 4.833 4.740 -0.000 0.000 0.254 58 N C 0.032 175.555 175.510 0.022 0.000 1.264 58 N CA -0.478 52.580 53.050 0.014 0.000 0.942 58 N CB 0.527 39.020 38.487 0.009 0.000 1.190 58 N HN 0.454 nan 8.380 nan 0.000 0.495 59 K N -0.650 119.763 120.400 0.022 0.000 3.069 59 K HA -0.236 4.084 4.320 -0.000 0.000 0.267 59 K C 0.697 177.318 176.600 0.035 0.000 1.082 59 K CA 0.403 56.707 56.287 0.027 0.000 0.782 59 K CB -1.700 30.818 32.500 0.031 0.000 1.230 59 K HN 0.621 nan 8.250 nan 0.000 0.488 60 A N 1.506 124.346 122.820 0.034 0.000 2.070 60 A HA -0.215 4.104 4.320 -0.000 0.000 0.220 60 A C 1.890 179.497 177.584 0.038 0.000 1.159 60 A CA 1.825 53.888 52.037 0.042 0.000 0.656 60 A CB -0.236 18.789 19.000 0.041 0.000 0.800 60 A HN 0.630 nan 8.150 nan 0.000 0.453 61 D N -0.042 120.375 120.400 0.029 0.000 2.269 61 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 61 D C 1.336 177.650 176.300 0.023 0.000 0.963 61 D CA 1.120 55.133 54.000 0.023 0.000 0.864 61 D CB -0.281 40.529 40.800 0.016 0.000 0.936 61 D HN 0.514 nan 8.370 nan 0.000 0.505 62 K N 0.098 120.517 120.400 0.031 0.000 2.379 62 K HA 0.311 4.631 4.320 -0.000 0.000 0.194 62 K C 0.868 177.492 176.600 0.041 0.000 1.031 62 K CA -0.013 56.295 56.287 0.036 0.000 1.037 62 K CB 0.939 33.469 32.500 0.050 0.000 0.824 62 K HN 0.101 nan 8.250 nan 0.000 0.516 63 A N 1.379 124.229 122.820 0.049 0.000 2.269 63 A HA 0.166 4.486 4.320 -0.000 0.000 0.327 63 A C -0.752 176.867 177.584 0.058 0.000 1.112 63 A CA -0.665 51.409 52.037 0.062 0.000 0.865 63 A CB 0.578 19.629 19.000 0.086 0.000 1.227 63 A HN 0.104 nan 8.150 nan 0.000 0.498 64 D N 1.159 121.608 120.400 0.082 0.000 2.358 64 D HA 0.290 4.929 4.640 -0.000 0.000 0.258 64 D C 1.317 177.672 176.300 0.091 0.000 1.223 64 D CA 0.586 54.642 54.000 0.093 0.000 0.886 64 D CB 1.281 42.169 40.800 0.147 0.000 1.120 64 D HN 0.490 nan 8.370 nan 0.000 0.482 65 A N 4.505 127.365 122.820 0.068 0.000 1.917 65 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 65 A C 2.145 179.765 177.584 0.060 0.000 1.182 65 A CA 2.073 54.147 52.037 0.061 0.000 0.633 65 A CB -0.521 18.505 19.000 0.043 0.000 0.819 65 A HN 0.689 nan 8.150 nan 0.000 0.448 66 A N -0.793 122.058 122.820 0.053 0.000 1.898 66 A HA 0.027 4.346 4.320 -0.000 0.000 0.216 66 A C 2.225 179.829 177.584 0.033 0.000 1.181 66 A CA 1.743 53.801 52.037 0.034 0.000 0.620 66 A CB -0.860 18.154 19.000 0.024 0.000 0.819 66 A HN 0.410 nan 8.150 nan 0.000 0.442 67 V N -0.328 119.625 119.914 0.065 0.000 2.427 67 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 67 V C 2.712 178.905 176.094 0.166 0.000 1.051 67 V CA 2.371 64.718 62.300 0.078 0.000 1.048 67 V CB -1.190 30.724 31.823 0.152 0.000 0.666 67 V HN 0.594 nan 8.190 nan 0.000 0.456 68 T N -0.496 114.173 114.554 0.191 0.000 2.720 68 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 68 T C 1.957 176.752 174.700 0.158 0.000 1.037 68 T CA 1.957 64.188 62.100 0.218 0.000 1.144 68 T CB -0.250 68.704 68.868 0.143 0.000 0.864 68 T HN 0.445 nan 8.240 nan 0.000 0.444 69 Q N 1.034 120.885 119.800 0.085 0.000 2.124 69 Q HA -0.106 4.233 4.340 -0.000 0.000 0.202 69 Q C 2.329 178.334 176.000 0.009 0.000 0.977 69 Q CA 1.559 57.391 55.803 0.048 0.000 0.850 69 Q CB -0.357 28.396 28.738 0.026 0.000 0.901 69 Q HN 0.453 nan 8.270 nan 0.000 0.429 70 Q N -1.191 118.581 119.800 -0.048 0.000 2.084 70 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 70 Q C 1.953 177.808 176.000 -0.241 0.000 0.978 70 Q CA 1.524 57.222 55.803 -0.174 0.000 0.844 70 Q CB -0.463 28.100 28.738 -0.292 0.000 0.898 70 Q HN 0.551 nan 8.270 nan 0.000 0.426 71 W N 1.490 122.686 121.300 -0.173 0.000 2.388 71 W HA -0.108 4.551 4.660 -0.001 0.000 0.294 71 W C 2.363 178.635 176.519 -0.412 0.000 1.212 71 W CA 0.674 57.789 57.345 -0.384 0.000 1.271 71 W CB 0.053 29.309 29.460 -0.341 0.000 1.126 71 W HN 0.105 nan 8.180 nan 0.000 0.535 72 K N 0.306 120.761 120.400 0.092 0.000 2.057 72 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 72 K C 1.679 178.338 176.600 0.098 0.000 1.050 72 K CA 1.583 57.954 56.287 0.140 0.000 0.935 72 K CB -0.302 32.279 32.500 0.135 0.000 0.715 72 K HN 0.239 nan 8.250 nan 0.000 0.439 73 E N -0.291 119.932 120.200 0.038 0.000 2.077 73 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 73 E C 1.986 178.604 176.600 0.030 0.000 0.989 73 E CA 1.162 57.578 56.400 0.027 0.000 0.800 73 E CB -0.133 29.564 29.700 -0.006 0.000 0.746 73 E HN 0.352 nan 8.360 nan 0.000 0.452 74 H N -0.070 118.923 119.070 -0.127 0.000 2.319 74 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 74 H C 1.665 177.025 175.328 0.053 0.000 1.092 74 H CA 1.893 57.862 56.048 -0.132 0.000 1.302 74 H CB -0.218 29.344 29.762 -0.333 0.000 1.373 74 H HN 0.132 nan 8.280 nan 0.000 0.497 75 F N 0.314 120.362 119.950 0.164 0.000 2.163 75 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 75 F C 2.610 178.420 175.800 0.016 0.000 1.094 75 F CA 0.456 58.508 58.000 0.086 0.000 1.290 75 F CB 0.030 39.121 39.000 0.152 0.000 1.017 75 F HN 0.206 nan 8.300 nan 0.000 0.483 76 E N 0.556 120.888 120.200 0.219 0.000 2.085 76 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 76 E C 1.589 178.223 176.600 0.057 0.000 0.994 76 E CA 0.971 57.440 56.400 0.115 0.000 0.801 76 E CB -0.621 29.132 29.700 0.087 0.000 0.743 76 E HN 0.397 nan 8.360 nan 0.000 0.453 77 N N 0.921 119.635 118.700 0.024 0.000 2.520 77 N HA -0.110 4.629 4.740 -0.000 0.000 0.185 77 N C 1.207 176.701 175.510 -0.026 0.000 1.068 77 N CA 0.624 53.666 53.050 -0.013 0.000 0.911 77 N CB -0.016 38.446 38.487 -0.042 0.000 0.961 77 N HN 0.332 nan 8.380 nan 0.000 0.446 78 Q N -1.025 118.767 119.800 -0.013 0.000 2.282 78 Q HA 0.253 4.593 4.340 -0.000 0.000 0.206 78 Q C 0.429 176.438 176.000 0.014 0.000 0.878 78 Q CA 0.048 55.845 55.803 -0.010 0.000 0.944 78 Q CB 0.727 29.462 28.738 -0.006 0.000 1.100 78 Q HN 0.337 nan 8.270 nan 0.000 0.509 79 G N 1.331 110.145 108.800 0.025 0.000 2.132 79 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.234 79 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.234 79 G C -0.046 174.869 174.900 0.026 0.000 0.989 79 G CA -0.296 44.817 45.100 0.021 0.000 0.676 79 G HN 0.305 nan 8.290 nan 0.000 0.522 80 I N 1.767 122.367 120.570 0.049 0.000 2.359 80 I HA 0.358 4.528 4.170 -0.000 0.000 0.284 80 I C 0.428 176.585 176.117 0.067 0.000 1.018 80 I CA -1.142 60.179 61.300 0.036 0.000 1.173 80 I CB 0.937 38.937 38.000 0.000 0.000 1.326 80 I HN -0.089 nan 8.210 nan 0.000 0.462 81 R N 4.214 124.738 120.500 0.041 0.000 2.484 81 R HA 0.292 4.632 4.340 -0.000 0.000 0.293 81 R C -0.520 175.814 176.300 0.058 0.000 1.023 81 R CA -0.043 56.086 56.100 0.048 0.000 1.037 81 R CB 0.352 30.668 30.300 0.027 0.000 0.951 81 R HN 0.478 nan 8.270 nan 0.000 0.418 82 S N 3.087 118.843 115.700 0.093 0.000 2.526 82 S HA 0.674 5.144 4.470 -0.000 0.000 0.293 82 S C -0.428 174.223 174.600 0.084 0.000 1.092 82 S CA -0.790 57.482 58.200 0.120 0.000 0.980 82 S CB 1.968 65.331 63.200 0.272 0.000 1.048 82 S HN 0.355 nan 8.310 nan 0.000 0.483 83 L N 2.285 123.543 121.223 0.058 0.000 2.436 83 L HA 0.547 4.887 4.340 -0.000 0.000 0.268 83 L C -0.271 176.622 176.870 0.039 0.000 0.974 83 L CA -0.674 54.184 54.840 0.030 0.000 0.826 83 L CB 2.367 44.414 42.059 -0.021 0.000 1.291 83 L HN 0.755 nan 8.230 nan 0.000 0.406 84 S N 3.754 119.482 115.700 0.046 0.000 2.480 84 S HA 0.860 5.330 4.470 -0.000 0.000 0.286 84 S C -0.443 174.171 174.600 0.023 0.000 1.180 84 S CA -0.621 57.608 58.200 0.048 0.000 1.075 84 S CB 1.165 64.404 63.200 0.065 0.000 0.996 84 S HN 0.557 nan 8.310 nan 0.000 0.487 85 I N -0.690 119.889 120.570 0.015 0.000 3.191 85 I HA 0.684 4.854 4.170 -0.000 0.000 0.313 85 I C -1.307 174.815 176.117 0.008 0.000 1.193 85 I CA -1.171 60.131 61.300 0.003 0.000 0.968 85 I CB 2.337 40.326 38.000 -0.017 0.000 1.262 85 I HN 0.556 nan 8.210 nan 0.000 0.456 86 N N 1.602 120.306 118.700 0.005 0.000 2.531 86 N HA 0.343 5.083 4.740 -0.000 0.000 0.268 86 N C -0.288 175.225 175.510 0.005 0.000 1.023 86 N CA -0.406 52.649 53.050 0.008 0.000 0.896 86 N CB 1.765 40.258 38.487 0.010 0.000 1.233 86 N HN 0.682 nan 8.380 nan 0.000 0.512 87 S N 1.426 117.129 115.700 0.005 0.000 2.481 87 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 87 S C 1.731 176.336 174.600 0.008 0.000 0.996 87 S CA 0.289 58.493 58.200 0.006 0.000 0.942 87 S CB 0.288 63.493 63.200 0.008 0.000 0.768 87 S HN 0.441 nan 8.310 nan 0.000 0.520 88 V N 2.522 122.441 119.914 0.008 0.000 2.346 88 V HA -0.028 4.092 4.120 -0.000 0.000 0.244 88 V C 1.632 177.730 176.094 0.007 0.000 1.037 88 V CA 1.274 63.578 62.300 0.008 0.000 1.029 88 V CB -0.318 31.509 31.823 0.008 0.000 0.663 88 V HN 0.468 nan 8.190 nan 0.000 0.454 89 N N -0.631 118.072 118.700 0.006 0.000 2.254 89 N HA 0.164 4.904 4.740 -0.000 0.000 0.190 89 N C 1.475 176.988 175.510 0.004 0.000 1.107 89 N CA 1.034 54.087 53.050 0.005 0.000 0.869 89 N CB 1.399 39.889 38.487 0.004 0.000 0.983 89 N HN 0.544 nan 8.380 nan 0.000 0.487 90 G N 1.371 110.173 108.800 0.004 0.000 2.194 90 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.236 90 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.236 90 G C 0.183 175.083 174.900 -0.001 0.000 0.987 90 G CA 0.214 45.315 45.100 0.001 0.000 0.635 90 G HN 0.458 nan 8.290 nan 0.000 0.520 91 Q N 0.684 120.485 119.800 0.001 0.000 2.339 91 Q HA 0.408 4.748 4.340 -0.000 0.000 0.308 91 Q C 1.518 177.517 176.000 -0.002 0.000 1.097 91 Q CA 1.807 57.611 55.803 0.002 0.000 1.007 91 Q CB 0.109 28.850 28.738 0.006 0.000 1.051 91 Q HN 1.989 nan 8.270 nan 0.000 0.381 92 G N 3.528 112.325 108.800 -0.005 0.000 2.205 92 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.261 92 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.261 92 G C 0.557 175.441 174.900 -0.026 0.000 0.980 92 G CA 0.350 45.443 45.100 -0.012 0.000 0.632 92 G HN 0.613 nan 8.290 nan 0.000 0.533 93 L N 1.409 122.618 121.223 -0.024 0.000 2.275 93 L HA -0.030 4.309 4.340 -0.000 0.000 0.215 93 L C 2.616 179.466 176.870 -0.033 0.000 1.119 93 L CA 1.504 56.323 54.840 -0.036 0.000 0.790 93 L CB -0.566 41.480 42.059 -0.021 0.000 0.919 93 L HN 0.608 nan 8.230 nan 0.000 0.443 94 N N -0.325 118.363 118.700 -0.020 0.000 2.550 94 N HA -0.172 4.567 4.740 -0.000 0.000 0.186 94 N C 1.328 176.826 175.510 -0.020 0.000 1.110 94 N CA 0.645 53.687 53.050 -0.015 0.000 0.912 94 N CB -0.016 38.466 38.487 -0.007 0.000 0.968 94 N HN 0.427 nan 8.380 nan 0.000 0.448 95 Q N 0.202 119.984 119.800 -0.031 0.000 2.384 95 Q HA 0.272 4.611 4.340 -0.000 0.000 0.207 95 Q C 2.066 178.033 176.000 -0.055 0.000 0.904 95 Q CA -0.137 55.646 55.803 -0.033 0.000 0.933 95 Q CB 0.401 29.122 28.738 -0.028 0.000 1.077 95 Q HN 0.461 nan 8.270 nan 0.000 0.522 96 I N 0.027 120.546 120.570 -0.085 0.000 2.142 96 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 96 I C 2.196 178.273 176.117 -0.066 0.000 1.078 96 I CA 1.044 62.255 61.300 -0.148 0.000 1.343 96 I CB -0.349 37.506 38.000 -0.241 0.000 1.046 96 I HN -0.049 nan 8.210 nan 0.000 0.405 97 V N 1.241 121.146 119.914 -0.016 0.000 2.295 97 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 97 V C -0.271 175.823 176.094 0.001 0.000 1.049 97 V CA 2.152 64.466 62.300 0.023 0.000 1.024 97 V CB -1.820 30.019 31.823 0.026 0.000 0.648 97 V HN 0.287 nan 8.190 nan 0.000 0.447 98 P HA -0.167 nan 4.420 nan 0.000 0.215 98 P C 1.747 179.035 177.300 -0.021 0.000 1.157 98 P CA 2.116 65.207 63.100 -0.015 0.000 0.868 98 P CB -0.173 31.519 31.700 -0.013 0.000 0.788 99 A N -0.707 122.100 122.820 -0.021 0.000 1.902 99 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 99 A C 2.339 179.915 177.584 -0.014 0.000 1.181 99 A CA 2.267 54.293 52.037 -0.019 0.000 0.623 99 A CB -1.587 17.398 19.000 -0.025 0.000 0.818 99 A HN 0.125 nan 8.150 nan 0.000 0.443 100 S N -0.141 115.562 115.700 0.005 0.000 2.370 100 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 100 S C 1.920 176.465 174.600 -0.092 0.000 1.033 100 S CA 1.703 59.914 58.200 0.018 0.000 1.011 100 S CB -0.239 63.028 63.200 0.111 0.000 0.852 100 S HN 0.643 nan 8.310 nan 0.000 0.457 101 K N 0.997 121.337 120.400 -0.101 0.000 2.097 101 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 101 K C 2.163 178.679 176.600 -0.140 0.000 1.050 101 K CA 1.167 57.354 56.287 -0.166 0.000 0.938 101 K CB -0.116 32.326 32.500 -0.096 0.000 0.718 101 K HN 0.450 nan 8.250 nan 0.000 0.442 102 E N 0.836 120.989 120.200 -0.078 0.000 2.072 102 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 102 E C 2.043 178.608 176.600 -0.058 0.000 0.985 102 E CA 0.947 57.315 56.400 -0.054 0.000 0.801 102 E CB -0.097 29.585 29.700 -0.029 0.000 0.750 102 E HN 0.263 nan 8.360 nan 0.000 0.452 103 I N 0.878 121.413 120.570 -0.059 0.000 2.286 103 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 103 I C 1.926 177.998 176.117 -0.075 0.000 1.115 103 I CA 1.078 62.350 61.300 -0.047 0.000 1.392 103 I CB -0.016 37.970 38.000 -0.024 0.000 1.065 103 I HN 0.095 nan 8.210 nan 0.000 0.418 104 L N -0.018 121.106 121.223 -0.164 0.000 2.607 104 L HA 0.035 4.375 4.340 -0.000 0.000 0.228 104 L C 2.240 178.981 176.870 -0.215 0.000 1.123 104 L CA 0.050 54.742 54.840 -0.246 0.000 0.890 104 L CB -0.359 41.356 42.059 -0.573 0.000 1.103 104 L HN 0.287 nan 8.230 nan 0.000 0.468 105 Q N 1.279 121.000 119.800 -0.132 0.000 2.045 105 Q HA -0.313 4.027 4.340 -0.000 0.000 0.206 105 Q C 2.033 178.059 176.000 0.042 0.000 0.991 105 Q CA 2.437 58.215 55.803 -0.042 0.000 0.851 105 Q CB 0.052 28.775 28.738 -0.025 0.000 0.911 105 Q HN 0.598 nan 8.270 nan 0.000 0.418 106 E N 0.228 120.448 120.200 0.034 0.000 2.051 106 E HA -0.252 4.097 4.350 -0.000 0.000 0.192 106 E C 2.053 178.710 176.600 0.096 0.000 0.991 106 E CA 1.408 57.841 56.400 0.055 0.000 0.799 106 E CB -0.092 29.629 29.700 0.036 0.000 0.748 106 E HN 0.250 nan 8.360 nan 0.000 0.449 107 K N -0.426 120.051 120.400 0.128 0.000 2.009 107 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 107 K C 2.011 178.779 176.600 0.281 0.000 1.049 107 K CA 1.700 58.102 56.287 0.193 0.000 0.929 107 K CB -0.276 32.369 32.500 0.241 0.000 0.714 107 K HN 0.091 nan 8.250 nan 0.000 0.440 108 F N 2.358 122.309 119.950 0.002 0.000 2.134 108 F HA -0.187 4.339 4.527 -0.000 0.000 0.299 108 F C 2.171 177.970 175.800 -0.001 0.000 1.097 108 F CA 1.334 59.334 58.000 -0.001 0.000 1.264 108 F CB -0.727 38.273 39.000 -0.000 0.000 1.001 108 F HN 0.182 nan 8.300 nan 0.000 0.479 109 D N -0.505 120.011 120.400 0.194 0.000 2.178 109 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 109 D C 2.423 178.759 176.300 0.059 0.000 0.980 109 D CA 0.816 54.876 54.000 0.099 0.000 0.842 109 D CB -0.351 40.494 40.800 0.075 0.000 0.948 109 D HN 0.222 nan 8.370 nan 0.000 0.472 110 R N 0.008 120.546 120.500 0.063 0.000 2.075 110 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 110 R C 2.298 178.605 176.300 0.011 0.000 1.126 110 R CA 0.738 56.859 56.100 0.035 0.000 0.963 110 R CB -0.064 30.260 30.300 0.040 0.000 0.858 110 R HN 0.135 nan 8.270 nan 0.000 0.435 111 M N -0.222 119.376 119.600 -0.003 0.000 2.132 111 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 111 M C 2.318 178.588 176.300 -0.051 0.000 1.065 111 M CA 1.690 56.958 55.300 -0.052 0.000 1.122 111 M CB -0.182 32.338 32.600 -0.134 0.000 1.365 111 M HN 0.107 nan 8.290 nan 0.000 0.411 112 R N 0.161 120.639 120.500 -0.038 0.000 2.083 112 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 112 R C 2.255 178.547 176.300 -0.015 0.000 1.137 112 R CA 1.612 57.696 56.100 -0.027 0.000 0.951 112 R CB -0.629 29.670 30.300 -0.002 0.000 0.851 112 R HN 0.376 nan 8.270 nan 0.000 0.434 113 A N 1.272 124.090 122.820 -0.003 0.000 2.070 113 A HA -0.137 4.182 4.320 -0.000 0.000 0.220 113 A C 1.605 179.185 177.584 -0.007 0.000 1.159 113 A CA 1.202 53.238 52.037 -0.001 0.000 0.656 113 A CB -0.119 18.885 19.000 0.006 0.000 0.800 113 A HN 0.217 nan 8.150 nan 0.000 0.453 114 K N -1.638 118.755 120.400 -0.013 0.000 2.404 114 K HA 0.251 4.571 4.320 -0.000 0.000 0.194 114 K C 1.036 177.624 176.600 -0.021 0.000 1.023 114 K CA 0.471 56.748 56.287 -0.015 0.000 1.094 114 K CB 0.148 32.638 32.500 -0.016 0.000 0.841 114 K HN 0.598 nan 8.250 nan 0.000 0.523 115 G N 0.911 109.696 108.800 -0.024 0.000 2.179 115 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 115 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 115 G C 0.049 174.926 174.900 -0.039 0.000 0.990 115 G CA -0.263 44.821 45.100 -0.027 0.000 0.646 115 G HN 0.095 nan 8.290 nan 0.000 0.517 116 V N 2.580 122.463 119.914 -0.052 0.000 2.389 116 V HA 0.318 4.438 4.120 -0.000 0.000 0.264 116 V C 0.997 177.036 176.094 -0.093 0.000 1.049 116 V CA -0.471 61.785 62.300 -0.073 0.000 0.932 116 V CB 1.152 32.922 31.823 -0.089 0.000 1.011 116 V HN 0.319 nan 8.190 nan 0.000 0.475 117 K N 6.326 126.676 120.400 -0.084 0.000 2.414 117 K HA 0.202 4.522 4.320 -0.000 0.000 0.272 117 K C -1.988 174.532 176.600 -0.133 0.000 0.993 117 K CA -0.978 55.258 56.287 -0.085 0.000 0.964 117 K CB 0.312 32.774 32.500 -0.063 0.000 0.925 117 K HN 0.504 nan 8.250 nan 0.000 0.487 118 P HA 0.072 nan 4.420 nan 0.000 0.268 118 P C -0.830 176.389 177.300 -0.136 0.000 1.205 118 P CA 0.083 63.084 63.100 -0.163 0.000 0.771 118 P CB 0.921 32.600 31.700 -0.036 0.000 0.858 119 R N 1.289 121.679 120.500 -0.182 0.000 2.912 119 R HA 0.663 5.003 4.340 -0.000 0.000 0.262 119 R C -0.645 175.645 176.300 -0.018 0.000 1.057 119 R CA -0.968 55.063 56.100 -0.115 0.000 0.981 119 R CB 1.837 32.039 30.300 -0.163 0.000 1.201 119 R HN 0.542 nan 8.270 nan 0.000 0.484 120 A N 2.345 125.140 122.820 -0.041 0.000 2.477 120 A HA 0.208 4.528 4.320 -0.000 0.000 0.246 120 A C 0.278 177.884 177.584 0.036 0.000 1.078 120 A CA -0.135 51.898 52.037 -0.005 0.000 0.770 120 A CB -0.188 18.765 19.000 -0.079 0.000 1.011 120 A HN 0.640 nan 8.150 nan 0.000 0.494 121 I N 2.087 122.726 120.570 0.115 0.000 2.775 121 I HA -0.008 4.162 4.170 -0.000 0.000 0.290 121 I C 0.832 176.969 176.117 0.032 0.000 1.203 121 I CA 0.876 62.258 61.300 0.136 0.000 1.433 121 I CB 0.254 38.291 38.000 0.061 0.000 1.354 121 I HN 0.608 nan 8.210 nan 0.000 0.579 122 R N 5.703 126.234 120.500 0.053 0.000 2.310 122 R HA 0.706 5.046 4.340 -0.000 0.000 0.324 122 R C -0.762 175.576 176.300 0.064 0.000 0.955 122 R CA -0.557 55.586 56.100 0.073 0.000 0.830 122 R CB 1.660 32.040 30.300 0.133 0.000 1.154 122 R HN 0.722 nan 8.270 nan 0.000 0.458 123 A N 3.188 126.003 122.820 -0.009 0.000 2.374 123 A HA 0.596 4.916 4.320 -0.000 0.000 0.317 123 A C -1.422 176.049 177.584 -0.189 0.000 1.094 123 A CA -0.702 51.157 52.037 -0.297 0.000 0.765 123 A CB 1.402 19.838 19.000 -0.941 0.000 1.268 123 A HN 0.531 nan 8.150 nan 0.000 0.438 124 L N 2.606 123.694 121.223 -0.225 0.000 2.307 124 L HA 0.567 4.907 4.340 -0.000 0.000 0.284 124 L C -0.985 175.836 176.870 -0.082 0.000 1.023 124 L CA -0.446 54.322 54.840 -0.120 0.000 0.810 124 L CB 1.192 43.199 42.059 -0.086 0.000 1.231 124 L HN 0.536 nan 8.230 nan 0.000 0.423 125 I N 6.795 127.357 120.570 -0.013 0.000 2.304 125 I HA 0.376 4.545 4.170 -0.000 0.000 0.291 125 I C 0.088 176.223 176.117 0.029 0.000 1.018 125 I CA -0.236 61.100 61.300 0.061 0.000 1.260 125 I CB 0.762 38.812 38.000 0.084 0.000 1.390 125 I HN 0.612 nan 8.210 nan 0.000 0.475 126 I N 2.798 123.390 120.570 0.036 0.000 2.934 126 I HA 1.063 5.233 4.170 -0.000 0.000 0.306 126 I C -0.039 176.088 176.117 0.017 0.000 1.110 126 I CA -0.624 60.685 61.300 0.015 0.000 1.019 126 I CB 2.666 40.666 38.000 -0.001 0.000 1.227 126 I HN 0.595 nan 8.210 nan 0.000 0.434 127 G N 3.261 112.069 108.800 0.013 0.000 2.347 127 G HA2 0.313 4.273 3.960 -0.000 0.000 0.303 127 G HA3 0.313 4.273 3.960 -0.000 0.000 0.303 127 G C -0.974 173.942 174.900 0.027 0.000 1.481 127 G CA -0.641 44.468 45.100 0.014 0.000 0.914 127 G HN 1.163 nan 8.290 nan 0.000 0.638 128 I N -1.049 119.546 120.570 0.040 0.000 3.060 128 I HA 0.504 4.673 4.170 -0.000 0.000 0.285 128 I C -2.236 173.885 176.117 0.006 0.000 1.190 128 I CA -1.631 59.696 61.300 0.045 0.000 1.363 128 I CB 0.506 38.552 38.000 0.076 0.000 1.396 128 I HN 0.197 nan 8.210 nan 0.000 0.607 129 P HA -0.041 nan 4.420 nan 0.000 0.265 129 P C 0.161 177.445 177.300 -0.028 0.000 1.187 129 P CA 0.451 63.533 63.100 -0.030 0.000 0.766 129 P CB 0.245 31.909 31.700 -0.060 0.000 0.820 130 N N 0.968 119.657 118.700 -0.019 0.000 2.778 130 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 130 N C 0.649 176.155 175.510 -0.007 0.000 1.069 130 N CA 0.444 53.486 53.050 -0.014 0.000 0.831 130 N CB -0.703 37.770 38.487 -0.023 0.000 1.142 130 N HN 0.238 nan 8.380 nan 0.000 0.573 131 V N -0.077 119.835 119.914 -0.003 0.000 2.970 131 V HA 0.118 4.238 4.120 -0.000 0.000 0.260 131 V C 1.643 177.741 176.094 0.007 0.000 1.100 131 V CA 2.373 64.675 62.300 0.002 0.000 1.122 131 V CB -0.347 31.479 31.823 0.005 0.000 0.721 131 V HN 0.671 nan 8.190 nan 0.000 0.483 132 G N -0.410 108.396 108.800 0.009 0.000 2.145 132 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.145 132 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.145 132 G C 0.607 175.518 174.900 0.018 0.000 1.017 132 G CA 0.344 45.451 45.100 0.012 0.000 0.682 132 G HN 0.446 nan 8.290 nan 0.000 0.504 133 K N 0.432 120.844 120.400 0.021 0.000 2.032 133 K HA -0.052 4.268 4.320 -0.000 0.000 0.209 133 K C 2.580 179.200 176.600 0.032 0.000 1.048 133 K CA 1.731 58.037 56.287 0.030 0.000 0.927 133 K CB -0.219 32.298 32.500 0.027 0.000 0.712 133 K HN 0.291 nan 8.250 nan 0.000 0.441 134 S N 0.300 116.015 115.700 0.024 0.000 2.368 134 S HA -0.095 4.374 4.470 -0.000 0.000 0.224 134 S C 1.993 176.608 174.600 0.025 0.000 1.029 134 S CA 1.496 59.710 58.200 0.024 0.000 0.988 134 S CB -0.240 62.970 63.200 0.017 0.000 0.838 134 S HN 0.345 nan 8.310 nan 0.000 0.462 135 T N 2.839 117.406 114.554 0.021 0.000 2.684 135 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 135 T C 1.770 176.484 174.700 0.023 0.000 1.036 135 T CA 1.306 63.417 62.100 0.019 0.000 1.148 135 T CB -0.516 68.361 68.868 0.015 0.000 0.863 135 T HN 0.213 nan 8.240 nan 0.000 0.436 136 L N 1.041 122.280 121.223 0.027 0.000 2.012 136 L HA -0.009 4.331 4.340 -0.000 0.000 0.210 136 L C 2.174 179.071 176.870 0.045 0.000 1.073 136 L CA 1.554 56.413 54.840 0.030 0.000 0.748 136 L CB -0.712 41.367 42.059 0.033 0.000 0.891 136 L HN 0.288 nan 8.230 nan 0.000 0.431 137 I N -0.213 120.389 120.570 0.054 0.000 2.179 137 I HA -0.313 3.857 4.170 -0.000 0.000 0.242 137 I C 2.117 178.265 176.117 0.051 0.000 1.088 137 I CA 1.339 62.677 61.300 0.064 0.000 1.357 137 I CB -0.599 37.439 38.000 0.062 0.000 1.051 137 I HN 0.372 nan 8.210 nan 0.000 0.409 138 N N 0.694 119.418 118.700 0.039 0.000 2.120 138 N HA -0.213 4.526 4.740 -0.000 0.000 0.188 138 N C 1.913 177.440 175.510 0.029 0.000 1.024 138 N CA 1.211 54.280 53.050 0.032 0.000 0.852 138 N CB -0.436 38.066 38.487 0.025 0.000 1.003 138 N HN 0.246 nan 8.380 nan 0.000 0.424 139 R N 0.978 121.494 120.500 0.027 0.000 2.062 139 R HA 0.094 4.434 4.340 -0.000 0.000 0.231 139 R C 2.210 178.526 176.300 0.026 0.000 1.136 139 R CA 0.920 57.033 56.100 0.022 0.000 0.948 139 R CB -0.600 29.710 30.300 0.017 0.000 0.845 139 R HN 0.166 nan 8.270 nan 0.000 0.430 140 L N -0.238 121.006 121.223 0.034 0.000 2.017 140 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 140 L C 2.402 179.298 176.870 0.043 0.000 1.073 140 L CA 1.478 56.343 54.840 0.041 0.000 0.745 140 L CB -0.568 41.529 42.059 0.062 0.000 0.894 140 L HN 0.353 nan 8.230 nan 0.000 0.432 141 A N -0.868 121.980 122.820 0.047 0.000 2.168 141 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 141 A C 1.130 178.733 177.584 0.033 0.000 1.152 141 A CA 0.415 52.478 52.037 0.044 0.000 0.716 141 A CB -0.246 18.784 19.000 0.050 0.000 0.794 141 A HN 0.427 nan 8.150 nan 0.000 0.465 142 K N -1.099 119.318 120.400 0.028 0.000 3.096 142 K HA -0.213 4.107 4.320 -0.000 0.000 0.266 142 K C -0.543 176.069 176.600 0.021 0.000 1.043 142 K CA 1.366 57.666 56.287 0.022 0.000 0.758 142 K CB -1.735 30.777 32.500 0.019 0.000 1.260 142 K HN 0.923 nan 8.250 nan 0.000 0.481 143 K N -1.454 118.960 120.400 0.023 0.000 2.610 143 K HA 0.272 4.592 4.320 -0.000 0.000 0.278 143 K C -1.307 175.307 176.600 0.022 0.000 0.964 143 K CA -1.131 55.169 56.287 0.022 0.000 0.859 143 K CB 0.912 33.426 32.500 0.023 0.000 1.434 143 K HN -0.108 nan 8.250 nan 0.000 0.410 144 N N 2.309 121.020 118.700 0.019 0.000 2.605 144 N HA 0.117 4.857 4.740 -0.000 0.000 0.258 144 N C -0.272 175.249 175.510 0.020 0.000 1.156 144 N CA -0.003 53.058 53.050 0.018 0.000 1.008 144 N CB 0.662 39.158 38.487 0.014 0.000 1.354 144 N HN 0.595 nan 8.380 nan 0.000 0.509 145 I N 0.969 121.553 120.570 0.024 0.000 4.032 145 I HA 0.251 4.421 4.170 -0.000 0.000 0.313 145 I C 0.643 176.773 176.117 0.022 0.000 1.272 145 I CA 0.205 61.520 61.300 0.025 0.000 1.307 145 I CB 0.347 38.367 38.000 0.034 0.000 1.155 145 I HN 0.274 nan 8.210 nan 0.000 0.431 160 W N 1.624 122.922 121.300 -0.004 0.000 3.794 160 W HA -0.122 4.538 4.660 -0.000 0.000 0.441 160 W C -0.485 176.035 176.519 0.003 0.000 1.789 160 W CA -0.183 57.160 57.345 -0.003 0.000 0.611 160 W CB -1.006 28.452 29.460 -0.003 0.000 2.886 160 W HN 0.035 nan 8.180 nan 0.000 0.701 161 V N 3.327 123.420 119.914 0.298 0.000 2.432 161 V HA 0.166 4.286 4.120 -0.000 0.000 0.271 161 V C 0.801 176.982 176.094 0.145 0.000 1.046 161 V CA -0.360 62.043 62.300 0.171 0.000 0.945 161 V CB 1.187 33.084 31.823 0.124 0.000 0.992 161 V HN 0.070 nan 8.190 nan 0.000 0.471 162 K N 3.592 124.048 120.400 0.092 0.000 2.249 162 K HA 0.530 4.850 4.320 -0.000 0.000 0.280 162 K C -0.804 175.824 176.600 0.048 0.000 1.033 162 K CA -0.364 55.952 56.287 0.048 0.000 0.946 162 K CB 1.534 34.046 32.500 0.021 0.000 1.005 162 K HN 0.456 nan 8.250 nan 0.000 0.469 163 V N 3.231 123.170 119.914 0.041 0.000 2.380 163 V HA 0.307 4.427 4.120 -0.000 0.000 0.268 163 V C 0.523 176.635 176.094 0.030 0.000 1.008 163 V CA -0.139 62.187 62.300 0.045 0.000 0.823 163 V CB 0.170 32.034 31.823 0.067 0.000 1.053 163 V HN 1.166 nan 8.190 nan 0.000 0.446 164 G N 5.120 113.932 108.800 0.021 0.000 2.528 164 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.262 164 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.262 164 G C 0.162 175.065 174.900 0.005 0.000 1.200 164 G CA 0.489 45.597 45.100 0.014 0.000 0.951 164 G HN 0.713 nan 8.290 nan 0.000 0.566 165 K N 0.535 120.937 120.400 0.004 0.000 2.438 165 K HA 0.472 4.792 4.320 -0.000 0.000 0.205 165 K C 1.084 177.684 176.600 0.001 0.000 1.033 165 K CA 0.730 57.014 56.287 -0.005 0.000 1.089 165 K CB 1.159 33.656 32.500 -0.004 0.000 0.857 165 K HN 0.546 nan 8.250 nan 0.000 0.522 166 E N -0.102 120.105 120.200 0.012 0.000 2.485 166 E HA 0.204 4.554 4.350 -0.000 0.000 0.213 166 E C -0.618 176.001 176.600 0.031 0.000 0.923 166 E CA -0.110 56.306 56.400 0.026 0.000 1.054 166 E CB 0.717 30.436 29.700 0.031 0.000 1.077 166 E HN -0.001 nan 8.360 nan 0.000 0.509 167 L N 1.061 122.298 121.223 0.023 0.000 2.434 167 L HA 0.426 4.766 4.340 -0.000 0.000 0.260 167 L C -1.797 175.077 176.870 0.007 0.000 0.983 167 L CA -0.483 54.376 54.840 0.033 0.000 0.820 167 L CB 1.961 44.071 42.059 0.085 0.000 1.361 167 L HN -0.186 nan 8.230 nan 0.000 0.410 168 E N 5.033 125.227 120.200 -0.010 0.000 2.263 168 E HA 0.559 4.909 4.350 -0.000 0.000 0.268 168 E C -1.540 175.181 176.600 0.202 0.000 0.884 168 E CA -0.645 55.752 56.400 -0.004 0.000 0.766 168 E CB 2.475 31.956 29.700 -0.366 0.000 1.196 168 E HN 0.455 nan 8.360 nan 0.000 0.416 169 L N 2.733 124.134 121.223 0.296 0.000 2.333 169 L HA 0.606 4.946 4.340 -0.000 0.000 0.269 169 L C -0.558 176.468 176.870 0.259 0.000 1.010 169 L CA -1.013 53.983 54.840 0.260 0.000 0.818 169 L CB 1.374 43.529 42.059 0.161 0.000 1.306 169 L HN 0.344 nan 8.230 nan 0.000 0.430 170 L N 1.534 122.798 121.223 0.069 0.000 2.376 170 L HA 0.417 4.757 4.340 -0.000 0.000 0.275 170 L C -1.072 175.760 176.870 -0.062 0.000 0.987 170 L CA -0.515 54.258 54.840 -0.112 0.000 0.828 170 L CB 2.124 43.982 42.059 -0.335 0.000 1.249 170 L HN 0.528 nan 8.230 nan 0.000 0.409 171 D N 1.858 122.228 120.400 -0.050 0.000 2.193 171 D HA 0.538 5.178 4.640 -0.000 0.000 0.249 171 D C -0.497 175.777 176.300 -0.043 0.000 1.034 171 D CA 0.100 54.086 54.000 -0.024 0.000 0.902 171 D CB 1.670 42.468 40.800 -0.003 0.000 1.182 171 D HN 0.530 nan 8.370 nan 0.000 0.436 172 T N 0.281 114.820 114.554 -0.026 0.000 2.906 172 T HA 0.676 5.025 4.350 -0.000 0.000 0.295 172 T C -2.707 171.988 174.700 -0.009 0.000 1.061 172 T CA -1.725 60.359 62.100 -0.027 0.000 1.000 172 T CB 1.838 70.689 68.868 -0.028 0.000 1.103 172 T HN 0.210 nan 8.240 nan 0.000 0.486 173 P HA 0.288 nan 4.420 nan 0.000 0.272 173 P C 0.576 177.884 177.300 0.012 0.000 1.223 173 P CA -0.058 63.045 63.100 0.005 0.000 0.784 173 P CB 0.283 31.989 31.700 0.011 0.000 0.923 174 G N 2.046 110.852 108.800 0.010 0.000 2.353 174 G HA2 0.379 4.339 3.960 -0.000 0.000 0.239 174 G HA3 0.379 4.339 3.960 -0.000 0.000 0.239 174 G C -0.224 174.684 174.900 0.014 0.000 1.295 174 G CA -0.340 44.764 45.100 0.007 0.000 0.884 174 G HN 0.452 nan 8.290 nan 0.000 0.537 175 I N 1.352 121.938 120.570 0.027 0.000 2.686 175 I HA 0.396 4.565 4.170 -0.000 0.000 0.295 175 I C -0.008 176.152 176.117 0.072 0.000 1.114 175 I CA -0.691 60.635 61.300 0.044 0.000 1.038 175 I CB 2.123 40.162 38.000 0.065 0.000 1.238 175 I HN 0.287 nan 8.210 nan 0.000 0.420 176 L N 2.749 123.986 121.223 0.023 0.000 2.793 176 L HA 0.633 4.972 4.340 -0.000 0.000 0.242 176 L C -1.286 175.718 176.870 0.223 0.000 1.315 176 L CA -0.634 54.200 54.840 -0.010 0.000 1.263 176 L CB 1.306 43.113 42.059 -0.420 0.000 2.076 176 L HN 0.738 nan 8.230 nan 0.000 0.575 177 W N -2.348 118.893 121.300 -0.098 0.000 3.217 177 W HA 0.549 5.209 4.660 -0.000 0.000 0.323 177 W C -2.713 173.877 176.519 0.117 0.000 1.216 177 W CA -1.318 56.033 57.345 0.009 0.000 1.194 177 W CB -0.315 29.161 29.460 0.028 0.000 1.397 177 W HN 0.044 nan 8.180 nan 0.000 0.537 178 P HA -0.210 nan 4.420 nan 0.000 0.205 178 P C -0.015 177.437 177.300 0.253 0.000 1.164 178 P CA 1.813 65.041 63.100 0.213 0.000 0.938 178 P CB 0.149 31.952 31.700 0.172 0.000 0.777 179 K N 0.203 120.769 120.400 0.278 0.000 2.278 179 K HA 0.106 4.426 4.320 -0.000 0.000 0.237 179 K C 0.135 176.925 176.600 0.315 0.000 1.229 179 K CA -0.063 56.336 56.287 0.186 0.000 1.155 179 K CB -0.901 31.683 32.500 0.139 0.000 1.590 179 K HN 0.309 nan 8.250 nan 0.000 0.290 180 F N -0.129 119.820 119.950 -0.003 0.000 2.639 180 F HA 0.169 4.696 4.527 -0.000 0.000 0.300 180 F C 1.303 177.091 175.800 -0.019 0.000 1.109 180 F CA -0.705 57.303 58.000 0.013 0.000 1.335 180 F CB -0.165 38.417 39.000 -0.697 0.000 1.014 180 F HN 0.269 nan 8.300 nan 0.000 0.537 181 E N -0.088 119.834 120.200 -0.464 0.000 2.271 181 E HA -0.337 4.013 4.350 -0.000 0.000 0.209 181 E C 0.200 176.645 176.600 -0.258 0.000 1.046 181 E CA 1.508 57.645 56.400 -0.438 0.000 0.840 181 E CB -0.850 28.718 29.700 -0.219 0.000 0.738 181 E HN 0.523 nan 8.360 nan 0.000 0.470 182 D N 1.917 122.259 120.400 -0.096 0.000 2.402 182 D HA -0.092 4.548 4.640 -0.000 0.000 0.268 182 D C 0.782 177.048 176.300 -0.056 0.000 1.294 182 D CA 0.377 54.360 54.000 -0.028 0.000 0.945 182 D CB 0.782 41.617 40.800 0.059 0.000 1.112 182 D HN 0.317 nan 8.370 nan 0.000 0.517 183 E N 3.076 123.227 120.200 -0.082 0.000 2.171 183 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 183 E C 1.742 178.278 176.600 -0.108 0.000 0.997 183 E CA 0.667 57.009 56.400 -0.096 0.000 0.810 183 E CB 0.160 29.813 29.700 -0.078 0.000 0.738 183 E HN 0.443 nan 8.360 nan 0.000 0.467 184 L N -0.005 121.178 121.223 -0.067 0.000 2.056 184 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 184 L C 2.315 179.116 176.870 -0.116 0.000 1.078 184 L CA 1.153 55.936 54.840 -0.095 0.000 0.749 184 L CB -0.454 41.623 42.059 0.030 0.000 0.901 184 L HN 0.052 nan 8.230 nan 0.000 0.433 185 V N -0.497 119.415 119.914 -0.003 0.000 2.343 185 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 185 V C 2.533 178.627 176.094 -0.001 0.000 1.051 185 V CA 1.737 64.070 62.300 0.056 0.000 1.036 185 V CB -1.407 30.541 31.823 0.208 0.000 0.654 185 V HN 0.602 nan 8.190 nan 0.000 0.451 186 G N -0.339 108.478 108.800 0.028 0.000 2.418 186 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 186 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 186 G C 1.587 176.389 174.900 -0.163 0.000 1.158 186 G CA 0.842 45.964 45.100 0.037 0.000 0.771 186 G HN 0.464 nan 8.290 nan 0.000 0.545 187 L N -0.379 120.649 121.223 -0.326 0.000 2.083 187 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 187 L C 3.168 179.659 176.870 -0.632 0.000 1.083 187 L CA 0.901 55.381 54.840 -0.601 0.000 0.752 187 L CB -0.274 41.093 42.059 -1.154 0.000 0.899 187 L HN 0.152 nan 8.230 nan 0.000 0.433 188 R N -0.195 119.992 120.500 -0.521 0.000 2.092 188 R HA -0.094 4.246 4.340 -0.000 0.000 0.231 188 R C 2.282 178.394 176.300 -0.314 0.000 1.119 188 R CA 1.057 56.923 56.100 -0.391 0.000 0.970 188 R CB -0.269 29.902 30.300 -0.216 0.000 0.864 188 R HN 0.299 nan 8.270 nan 0.000 0.440 189 L N -0.070 121.017 121.223 -0.227 0.000 2.056 189 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 189 L C 2.638 179.393 176.870 -0.191 0.000 1.078 189 L CA 1.149 55.873 54.840 -0.192 0.000 0.749 189 L CB -0.517 41.410 42.059 -0.219 0.000 0.901 189 L HN 0.243 nan 8.230 nan 0.000 0.433 190 A N -0.615 122.090 122.820 -0.192 0.000 1.873 190 A HA -0.175 4.144 4.320 -0.000 0.000 0.215 190 A C 2.385 179.903 177.584 -0.110 0.000 1.186 190 A CA 1.760 53.713 52.037 -0.139 0.000 0.616 190 A CB -0.921 18.009 19.000 -0.116 0.000 0.823 190 A HN 0.187 nan 8.150 nan 0.000 0.442 191 V N 0.866 120.698 119.914 -0.137 0.000 2.490 191 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 191 V C 2.727 178.748 176.094 -0.122 0.000 1.061 191 V CA 2.795 65.039 62.300 -0.093 0.000 1.064 191 V CB -0.746 31.025 31.823 -0.087 0.000 0.670 191 V HN 0.828 nan 8.190 nan 0.000 0.461 192 T N -2.832 111.605 114.554 -0.196 0.000 3.085 192 T HA 0.231 4.581 4.350 -0.000 0.000 0.263 192 T C 1.475 176.139 174.700 -0.060 0.000 1.127 192 T CA 0.930 62.958 62.100 -0.121 0.000 1.103 192 T CB 0.302 69.085 68.868 -0.141 0.000 0.921 192 T HN 1.298 nan 8.240 nan 0.000 0.510 193 G N 0.511 109.270 108.800 -0.068 0.000 2.144 193 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.218 193 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.218 193 G C 0.884 175.745 174.900 -0.065 0.000 0.988 193 G CA -0.054 45.016 45.100 -0.050 0.000 0.659 193 G HN 0.990 nan 8.290 nan 0.000 0.522 194 A N -0.712 122.053 122.820 -0.093 0.000 2.167 194 A HA 0.619 4.939 4.320 -0.000 0.000 0.214 194 A C 1.040 178.541 177.584 -0.138 0.000 1.151 194 A CA 1.045 53.018 52.037 -0.106 0.000 0.735 194 A CB 0.010 18.938 19.000 -0.121 0.000 0.802 194 A HN 0.763 nan 8.150 nan 0.000 0.467 195 I N 0.432 120.919 120.570 -0.138 0.000 2.509 195 I HA 0.197 4.366 4.170 -0.000 0.000 0.293 195 I C -0.324 175.734 176.117 -0.098 0.000 1.020 195 I CA -1.093 60.118 61.300 -0.148 0.000 1.088 195 I CB 2.044 39.938 38.000 -0.178 0.000 1.267 195 I HN 0.195 nan 8.210 nan 0.000 0.430 196 K N 3.870 124.216 120.400 -0.091 0.000 2.436 196 K HA 0.080 4.400 4.320 -0.000 0.000 0.282 196 K C -0.407 176.165 176.600 -0.048 0.000 1.044 196 K CA -0.290 55.961 56.287 -0.060 0.000 1.028 196 K CB 0.608 33.075 32.500 -0.056 0.000 0.919 196 K HN 0.433 nan 8.250 nan 0.000 0.474 197 D N 2.118 122.500 120.400 -0.029 0.000 2.392 197 D HA -0.119 4.520 4.640 -0.000 0.000 0.228 197 D C 1.394 177.688 176.300 -0.009 0.000 1.003 197 D CA 1.079 55.071 54.000 -0.015 0.000 0.917 197 D CB 0.072 40.873 40.800 0.002 0.000 0.890 197 D HN 0.724 nan 8.370 nan 0.000 0.532 198 S N -0.215 115.475 115.700 -0.016 0.000 2.470 198 S HA 0.024 4.494 4.470 -0.000 0.000 0.225 198 S C 1.576 176.167 174.600 -0.015 0.000 1.006 198 S CA 0.008 58.202 58.200 -0.011 0.000 0.934 198 S CB -0.132 63.060 63.200 -0.012 0.000 0.778 198 S HN 0.245 nan 8.310 nan 0.000 0.517 199 I N 2.679 123.233 120.570 -0.026 0.000 3.889 199 I HA 0.439 4.609 4.170 -0.000 0.000 0.332 199 I C -0.010 176.092 176.117 -0.025 0.000 1.493 199 I CA -0.266 61.017 61.300 -0.027 0.000 1.158 199 I CB -0.225 37.751 38.000 -0.040 0.000 1.117 199 I HN 0.382 nan 8.210 nan 0.000 0.411 200 I N -3.239 117.320 120.570 -0.019 0.000 2.994 200 I HA 0.484 4.654 4.170 -0.000 0.000 0.306 200 I C -0.618 175.498 176.117 -0.002 0.000 1.195 200 I CA -0.934 60.357 61.300 -0.014 0.000 1.001 200 I CB 1.969 39.955 38.000 -0.023 0.000 1.244 200 I HN -0.190 nan 8.210 nan 0.000 0.437 201 N N 3.792 122.492 118.700 0.001 0.000 2.508 201 N HA 0.249 4.989 4.740 -0.000 0.000 0.253 201 N C 0.665 176.192 175.510 0.029 0.000 1.145 201 N CA 0.040 53.096 53.050 0.010 0.000 0.973 201 N CB 0.624 39.112 38.487 0.002 0.000 1.305 201 N HN 0.792 nan 8.380 nan 0.000 0.506 202 L N 2.168 123.416 121.223 0.042 0.000 2.127 202 L HA -0.226 4.114 4.340 -0.000 0.000 0.211 202 L C 2.349 179.287 176.870 0.114 0.000 1.089 202 L CA 1.240 56.122 54.840 0.071 0.000 0.757 202 L CB -0.125 41.979 42.059 0.074 0.000 0.899 202 L HN 0.609 nan 8.230 nan 0.000 0.434 203 Q N -0.120 119.741 119.800 0.103 0.000 2.119 203 Q HA -0.221 4.119 4.340 -0.000 0.000 0.201 203 Q C 1.624 177.711 176.000 0.145 0.000 0.972 203 Q CA 1.588 57.472 55.803 0.135 0.000 0.847 203 Q CB 0.164 28.908 28.738 0.011 0.000 0.903 203 Q HN 0.448 nan 8.270 nan 0.000 0.433 204 D N -0.504 119.950 120.400 0.090 0.000 2.178 204 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 204 D C 1.849 178.251 176.300 0.170 0.000 0.980 204 D CA 1.018 55.079 54.000 0.102 0.000 0.842 204 D CB 0.031 40.861 40.800 0.051 0.000 0.948 204 D HN 0.160 nan 8.370 nan 0.000 0.472 205 V N 1.248 121.254 119.914 0.154 0.000 2.453 205 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 205 V C 2.508 178.769 176.094 0.279 0.000 1.048 205 V CA 1.561 63.977 62.300 0.194 0.000 1.049 205 V CB -0.710 31.179 31.823 0.110 0.000 0.672 205 V HN 0.159 nan 8.190 nan 0.000 0.457 206 A N -0.114 122.866 122.820 0.266 0.000 1.930 206 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 206 A C 2.384 180.151 177.584 0.305 0.000 1.175 206 A CA 1.766 53.971 52.037 0.280 0.000 0.627 206 A CB -0.560 18.662 19.000 0.369 0.000 0.815 206 A HN 0.324 nan 8.150 nan 0.000 0.443 207 V N -1.002 119.145 119.914 0.388 0.000 2.343 207 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 207 V C 2.280 178.532 176.094 0.264 0.000 1.051 207 V CA 2.113 64.629 62.300 0.359 0.000 1.036 207 V CB -0.945 31.044 31.823 0.277 0.000 0.654 207 V HN 0.677 nan 8.190 nan 0.000 0.451 208 F N 2.086 122.130 119.950 0.156 0.000 2.134 208 F HA -0.038 4.489 4.527 -0.001 0.000 0.299 208 F C 2.153 178.077 175.800 0.207 0.000 1.097 208 F CA 1.702 59.793 58.000 0.153 0.000 1.264 208 F CB -0.948 38.110 39.000 0.097 0.000 1.001 208 F HN 0.122 nan 8.300 nan 0.000 0.479 209 G N 1.065 109.875 108.800 0.017 0.000 2.446 209 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 209 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 209 G C 1.796 176.686 174.900 -0.017 0.000 1.168 209 G CA 1.190 46.277 45.100 -0.022 0.000 0.771 209 G HN 0.454 nan 8.290 nan 0.000 0.551 210 L N -0.393 120.824 121.223 -0.011 0.000 2.046 210 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 210 L C 3.176 180.026 176.870 -0.034 0.000 1.077 210 L CA 1.080 55.891 54.840 -0.048 0.000 0.747 210 L CB -0.357 41.670 42.059 -0.052 0.000 0.896 210 L HN 0.142 nan 8.230 nan 0.000 0.432 211 R N -0.829 119.668 120.500 -0.005 0.000 2.096 211 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 211 R C 2.265 178.540 176.300 -0.041 0.000 1.127 211 R CA 1.632 57.726 56.100 -0.010 0.000 0.968 211 R CB -0.447 29.878 30.300 0.041 0.000 0.861 211 R HN 0.202 nan 8.270 nan 0.000 0.440 212 F N 1.460 121.287 119.950 -0.204 0.000 2.102 212 F HA -0.163 4.364 4.527 -0.001 0.000 0.298 212 F C 1.811 177.611 175.800 -0.000 0.000 1.105 212 F CA 1.455 59.395 58.000 -0.100 0.000 1.239 212 F CB -0.243 38.612 39.000 -0.242 0.000 0.991 212 F HN -0.108 nan 8.300 nan 0.000 0.474 213 L N 0.106 121.289 121.223 -0.066 0.000 2.046 213 L HA -0.215 4.124 4.340 -0.000 0.000 0.208 213 L C 2.385 179.147 176.870 -0.180 0.000 1.077 213 L CA 1.753 56.512 54.840 -0.135 0.000 0.747 213 L CB -0.862 41.062 42.059 -0.225 0.000 0.896 213 L HN 0.196 nan 8.230 nan 0.000 0.432 214 E N -0.194 119.910 120.200 -0.159 0.000 2.153 214 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 214 E C 2.010 178.469 176.600 -0.235 0.000 0.988 214 E CA 1.302 57.614 56.400 -0.146 0.000 0.811 214 E CB 0.020 29.663 29.700 -0.096 0.000 0.746 214 E HN 0.509 nan 8.360 nan 0.000 0.466 215 E N -0.342 119.638 120.200 -0.365 0.000 2.190 215 E HA -0.107 4.242 4.350 -0.000 0.000 0.191 215 E C 1.586 177.665 176.600 -0.868 0.000 0.978 215 E CA 0.605 56.660 56.400 -0.575 0.000 0.839 215 E CB 0.311 29.627 29.700 -0.640 0.000 0.787 215 E HN 0.314 nan 8.360 nan 0.000 0.473 216 H N -1.942 116.759 119.070 -0.615 0.000 2.788 216 H HA 0.105 4.660 4.556 -0.000 0.000 0.262 216 H C -0.047 174.712 175.328 -0.948 0.000 0.968 216 H CA 0.423 55.944 56.048 -0.879 0.000 1.218 216 H CB 0.648 29.601 29.762 -1.348 0.000 1.443 216 H HN 0.139 nan 8.280 nan 0.000 0.478 217 Y N 1.380 121.529 120.300 -0.253 0.000 2.501 217 Y HA 0.218 4.768 4.550 -0.000 0.000 0.331 217 Y C -1.827 173.996 175.900 -0.128 0.000 0.950 217 Y CA -1.697 56.310 58.100 -0.155 0.000 1.120 217 Y CB 1.081 39.463 38.460 -0.130 0.000 1.154 217 Y HN 0.060 nan 8.280 nan 0.000 0.630 218 P HA -0.199 nan 4.420 nan 0.000 0.215 218 P C 0.923 178.236 177.300 0.023 0.000 1.153 218 P CA 1.701 64.785 63.100 -0.026 0.000 0.853 218 P CB 0.613 32.275 31.700 -0.064 0.000 0.788 219 E N 0.528 120.747 120.200 0.032 0.000 2.110 219 E HA -0.160 4.189 4.350 -0.000 0.000 0.193 219 E C 2.220 178.858 176.600 0.065 0.000 0.988 219 E CA 1.045 57.469 56.400 0.041 0.000 0.804 219 E CB -0.633 29.088 29.700 0.034 0.000 0.745 219 E HN 0.431 nan 8.360 nan 0.000 0.458 220 R N 0.313 120.873 120.500 0.100 0.000 2.092 220 R HA -0.063 4.276 4.340 -0.000 0.000 0.231 220 R C 2.506 178.924 176.300 0.196 0.000 1.119 220 R CA 0.741 56.921 56.100 0.134 0.000 0.970 220 R CB -0.458 29.942 30.300 0.167 0.000 0.864 220 R HN 0.086 nan 8.270 nan 0.000 0.440 221 L N 1.753 123.075 121.223 0.164 0.000 2.046 221 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 221 L C 1.790 178.776 176.870 0.194 0.000 1.077 221 L CA 1.864 56.824 54.840 0.200 0.000 0.747 221 L CB -0.228 41.874 42.059 0.071 0.000 0.896 221 L HN -0.062 nan 8.230 nan 0.000 0.432 222 K N -0.583 119.888 120.400 0.118 0.000 2.002 222 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 222 K C 2.112 178.753 176.600 0.070 0.000 1.048 222 K CA 1.568 57.914 56.287 0.098 0.000 0.930 222 K CB -0.274 32.262 32.500 0.059 0.000 0.714 222 K HN 0.236 nan 8.250 nan 0.000 0.438 223 E N 1.104 121.325 120.200 0.036 0.000 2.077 223 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 223 E C 1.979 178.541 176.600 -0.064 0.000 0.989 223 E CA 1.293 57.691 56.400 -0.005 0.000 0.800 223 E CB -0.011 29.683 29.700 -0.011 0.000 0.746 223 E HN 0.025 nan 8.360 nan 0.000 0.452 224 R N -0.483 119.938 120.500 -0.132 0.000 2.083 224 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 224 R C 1.214 177.252 176.300 -0.436 0.000 1.137 224 R CA 1.676 57.537 56.100 -0.398 0.000 0.951 224 R CB -0.525 29.386 30.300 -0.648 0.000 0.851 224 R HN 0.398 nan 8.270 nan 0.000 0.434 225 Y N -0.750 119.578 120.300 0.048 0.000 2.658 225 Y HA 0.251 4.801 4.550 -0.000 0.000 0.276 225 Y C 1.095 177.007 175.900 0.021 0.000 1.167 225 Y CA -0.001 58.117 58.100 0.030 0.000 1.230 225 Y CB 0.471 38.960 38.460 0.049 0.000 1.144 225 Y HN 0.255 nan 8.280 nan 0.000 0.529 226 G N 1.749 110.608 108.800 0.098 0.000 2.395 226 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.300 226 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.300 226 G C -0.318 174.631 174.900 0.082 0.000 0.998 226 G CA 0.004 45.145 45.100 0.069 0.000 1.046 226 G HN 0.386 nan 8.290 nan 0.000 0.513 227 L N 0.216 121.498 121.223 0.098 0.000 2.257 227 L HA 0.282 4.622 4.340 -0.000 0.000 0.290 227 L C 1.442 178.344 176.870 0.054 0.000 1.044 227 L CA -0.740 54.150 54.840 0.083 0.000 0.810 227 L CB 1.247 43.370 42.059 0.106 0.000 1.193 227 L HN 0.187 nan 8.230 nan 0.000 0.425 228 D N 2.251 122.675 120.400 0.040 0.000 2.178 228 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 228 D C 0.395 176.710 176.300 0.025 0.000 0.974 228 D CA 1.167 55.183 54.000 0.028 0.000 0.841 228 D CB 0.716 41.529 40.800 0.022 0.000 0.953 228 D HN 0.643 nan 8.370 nan 0.000 0.478 229 E N -0.499 119.717 120.200 0.028 0.000 2.366 229 E HA 0.285 4.635 4.350 -0.000 0.000 0.278 229 E C -0.986 175.632 176.600 0.028 0.000 0.923 229 E CA -0.625 55.788 56.400 0.022 0.000 0.761 229 E CB 1.711 31.420 29.700 0.016 0.000 1.231 229 E HN -0.075 nan 8.360 nan 0.000 0.443 230 I N 4.289 124.873 120.570 0.023 0.000 2.396 230 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 230 I C -2.009 174.120 176.117 0.020 0.000 1.056 230 I CA -1.842 59.473 61.300 0.025 0.000 1.365 230 I CB 0.677 38.686 38.000 0.014 0.000 1.407 230 I HN 0.323 nan 8.210 nan 0.000 0.509 231 P HA 0.039 nan 4.420 nan 0.000 0.266 231 P C 0.225 177.540 177.300 0.024 0.000 1.195 231 P CA -0.016 63.100 63.100 0.027 0.000 0.768 231 P CB 0.639 32.361 31.700 0.037 0.000 0.838 232 E N 0.261 120.474 120.200 0.021 0.000 2.208 232 E HA -0.101 4.248 4.350 -0.000 0.000 0.193 232 E C 0.427 177.043 176.600 0.026 0.000 0.988 232 E CA 0.677 57.087 56.400 0.017 0.000 0.828 232 E CB 0.119 29.826 29.700 0.011 0.000 0.763 232 E HN 0.498 nan 8.360 nan 0.000 0.478 233 D N 0.474 120.895 120.400 0.036 0.000 2.317 233 D HA 0.001 4.641 4.640 -0.000 0.000 0.234 233 D C 0.869 177.213 176.300 0.073 0.000 1.112 233 D CA -0.233 53.794 54.000 0.045 0.000 0.840 233 D CB 1.391 42.215 40.800 0.040 0.000 1.078 233 D HN -0.071 nan 8.370 nan 0.000 0.486 234 I N 5.148 125.770 120.570 0.087 0.000 2.194 234 I HA -0.286 3.884 4.170 -0.000 0.000 0.246 234 I C 1.992 178.254 176.117 0.242 0.000 1.093 234 I CA 2.023 63.414 61.300 0.151 0.000 1.355 234 I CB -0.098 37.995 38.000 0.154 0.000 1.046 234 I HN 0.515 nan 8.210 nan 0.000 0.413 235 A N -0.418 122.492 122.820 0.149 0.000 1.933 235 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 235 A C 2.266 179.975 177.584 0.208 0.000 1.175 235 A CA 1.877 53.995 52.037 0.135 0.000 0.628 235 A CB -0.791 18.208 19.000 -0.003 0.000 0.814 235 A HN 0.604 nan 8.150 nan 0.000 0.444 236 E N -0.870 119.414 120.200 0.141 0.000 2.110 236 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 236 E C 1.897 178.571 176.600 0.123 0.000 0.988 236 E CA 1.099 57.571 56.400 0.120 0.000 0.804 236 E CB -0.196 29.548 29.700 0.074 0.000 0.745 236 E HN 0.517 nan 8.360 nan 0.000 0.458 237 L N 0.094 121.391 121.223 0.123 0.000 2.083 237 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 237 L C 1.836 178.722 176.870 0.027 0.000 1.083 237 L CA 1.564 56.436 54.840 0.052 0.000 0.752 237 L CB -0.484 41.590 42.059 0.025 0.000 0.899 237 L HN 0.027 nan 8.230 nan 0.000 0.433 238 F N 0.368 120.340 119.950 0.037 0.000 2.134 238 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 238 F C 2.316 178.136 175.800 0.033 0.000 1.097 238 F CA 1.928 59.968 58.000 0.067 0.000 1.264 238 F CB -0.398 38.729 39.000 0.212 0.000 1.001 238 F HN 0.214 nan 8.300 nan 0.000 0.479 239 D N -0.053 120.508 120.400 0.268 0.000 2.117 239 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 239 D C 2.360 178.671 176.300 0.019 0.000 0.987 239 D CA 1.383 55.453 54.000 0.118 0.000 0.829 239 D CB -0.721 40.160 40.800 0.134 0.000 0.961 239 D HN 0.269 nan 8.370 nan 0.000 0.460 240 A N 1.078 123.905 122.820 0.011 0.000 1.883 240 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 240 A C 2.396 179.923 177.584 -0.095 0.000 1.186 240 A CA 1.131 53.151 52.037 -0.028 0.000 0.624 240 A CB -0.784 18.205 19.000 -0.017 0.000 0.822 240 A HN 0.207 nan 8.150 nan 0.000 0.444 241 I N -0.517 119.928 120.570 -0.208 0.000 2.252 241 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 241 I C 2.717 178.716 176.117 -0.197 0.000 1.102 241 I CA 0.963 62.034 61.300 -0.382 0.000 1.385 241 I CB -0.789 36.798 38.000 -0.688 0.000 1.064 241 I HN 0.397 nan 8.210 nan 0.000 0.414 242 G N 1.685 110.408 108.800 -0.129 0.000 2.480 242 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.216 242 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.216 242 G C 1.475 176.331 174.900 -0.074 0.000 1.200 242 G CA 1.101 46.142 45.100 -0.099 0.000 0.782 242 G HN 0.614 nan 8.290 nan 0.000 0.554 243 E N 0.462 120.626 120.200 -0.061 0.000 2.153 243 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 243 E C 2.244 178.833 176.600 -0.019 0.000 0.988 243 E CA 1.371 57.750 56.400 -0.036 0.000 0.811 243 E CB -0.213 29.474 29.700 -0.023 0.000 0.746 243 E HN 0.393 nan 8.360 nan 0.000 0.466 244 K N 1.282 121.671 120.400 -0.018 0.000 2.063 244 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 244 K C 1.971 178.586 176.600 0.026 0.000 1.048 244 K CA 1.346 57.642 56.287 0.015 0.000 0.928 244 K CB 0.148 32.670 32.500 0.036 0.000 0.713 244 K HN -0.023 nan 8.250 nan 0.000 0.442 245 R N -0.841 119.667 120.500 0.013 0.000 2.300 245 R HA 0.230 4.570 4.340 -0.000 0.000 0.199 245 R C 0.510 176.813 176.300 0.005 0.000 0.920 245 R CA 0.745 56.859 56.100 0.024 0.000 1.046 245 R CB -0.112 30.210 30.300 0.036 0.000 0.984 245 R HN 0.462 nan 8.270 nan 0.000 0.493 246 G N 1.184 109.978 108.800 -0.010 0.000 2.303 246 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 246 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 246 G C 0.010 174.897 174.900 -0.022 0.000 1.106 246 G CA -0.024 45.067 45.100 -0.015 0.000 0.900 246 G HN 0.323 nan 8.290 nan 0.000 0.495 247 C N 1.616 120.893 119.300 -0.038 0.000 2.379 247 C HA 0.574 5.034 4.460 -0.000 0.000 0.476 247 C C 1.064 176.010 174.990 -0.073 0.000 1.068 247 C CA -0.705 58.285 59.018 -0.047 0.000 1.406 247 C CB -1.725 25.984 27.740 -0.051 0.000 1.496 247 C HN 0.492 nan 8.230 nan 0.000 0.551 248 L N 2.766 123.958 121.223 -0.051 0.000 2.334 248 L HA 0.596 4.935 4.340 -0.000 0.000 0.272 248 L C 0.857 177.705 176.870 -0.037 0.000 1.020 248 L CA -0.435 54.373 54.840 -0.054 0.000 0.812 248 L CB 1.436 43.473 42.059 -0.037 0.000 1.264 248 L HN 0.579 nan 8.230 nan 0.000 0.439 249 M N -0.632 118.947 119.600 -0.034 0.000 3.160 249 M HA 0.246 4.726 4.480 -0.000 0.000 0.222 249 M C 0.697 176.993 176.300 -0.006 0.000 1.703 249 M CA 0.157 55.448 55.300 -0.015 0.000 1.354 249 M CB 0.326 32.921 32.600 -0.008 0.000 1.115 249 M HN 0.384 nan 8.290 nan 0.000 0.594 250 S N 1.643 117.341 115.700 -0.004 0.000 2.835 250 S HA 0.504 4.974 4.470 -0.000 0.000 0.286 250 S C 0.760 175.360 174.600 -0.001 0.000 1.194 250 S CA 0.121 58.322 58.200 0.001 0.000 1.031 250 S CB -0.820 62.385 63.200 0.008 0.000 1.216 250 S HN 0.879 nan 8.310 nan 0.000 0.502 251 G N 2.868 111.666 108.800 -0.002 0.000 2.424 251 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.294 251 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.294 251 G C 1.032 175.930 174.900 -0.004 0.000 0.939 251 G CA 0.446 45.545 45.100 -0.002 0.000 1.143 251 G HN 1.875 nan 8.290 nan 0.000 0.507 252 G N -1.429 107.365 108.800 -0.009 0.000 2.541 252 G HA2 -0.152 3.807 3.960 -0.000 0.000 0.201 252 G HA3 -0.152 3.807 3.960 -0.000 0.000 0.201 252 G C 0.561 175.450 174.900 -0.019 0.000 1.026 252 G CA -0.105 44.989 45.100 -0.011 0.000 0.687 252 G HN 1.073 nan 8.290 nan 0.000 0.492 253 L N 2.900 124.114 121.223 -0.015 0.000 2.485 253 L HA 0.259 4.599 4.340 -0.000 0.000 0.275 253 L C 0.945 177.773 176.870 -0.071 0.000 1.207 253 L CA -0.563 54.264 54.840 -0.021 0.000 0.855 253 L CB 0.369 42.431 42.059 0.005 0.000 1.114 253 L HN 0.130 nan 8.230 nan 0.000 0.485 254 I N 3.049 123.537 120.570 -0.137 0.000 2.556 254 I HA -0.026 4.144 4.170 -0.000 0.000 0.284 254 I C 0.492 176.375 176.117 -0.390 0.000 1.114 254 I CA 0.261 61.376 61.300 -0.309 0.000 1.418 254 I CB 0.370 38.055 38.000 -0.525 0.000 1.394 254 I HN 0.591 nan 8.210 nan 0.000 0.552 255 N N 6.274 124.805 118.700 -0.282 0.000 2.500 255 N HA 0.085 4.825 4.740 -0.000 0.000 0.236 255 N C 0.437 175.844 175.510 -0.171 0.000 1.022 255 N CA -0.199 52.758 53.050 -0.154 0.000 0.935 255 N CB 0.417 38.870 38.487 -0.056 0.000 1.147 255 N HN 0.318 nan 8.380 nan 0.000 0.512 256 Y N 1.338 121.665 120.300 0.046 0.000 2.352 256 Y HA -0.093 4.457 4.550 -0.000 0.000 0.292 256 Y C 1.600 177.555 175.900 0.093 0.000 1.136 256 Y CA 0.622 58.765 58.100 0.072 0.000 1.227 256 Y CB 0.276 38.711 38.460 -0.041 0.000 0.991 256 Y HN 0.440 nan 8.280 nan 0.000 0.545 257 D N 0.210 120.715 120.400 0.175 0.000 2.097 257 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 257 D C 1.858 178.225 176.300 0.113 0.000 0.984 257 D CA 1.284 55.361 54.000 0.129 0.000 0.826 257 D CB -0.158 40.693 40.800 0.085 0.000 0.973 257 D HN 0.265 nan 8.370 nan 0.000 0.460 258 K N -0.157 120.289 120.400 0.077 0.000 2.148 258 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 258 K C 2.048 178.692 176.600 0.072 0.000 1.050 258 K CA 1.017 57.339 56.287 0.058 0.000 0.942 258 K CB 0.000 32.515 32.500 0.025 0.000 0.724 258 K HN 0.051 nan 8.250 nan 0.000 0.446 259 T N 0.528 115.136 114.554 0.090 0.000 2.777 259 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 259 T C 1.880 176.675 174.700 0.159 0.000 1.040 259 T CA 1.609 63.770 62.100 0.101 0.000 1.141 259 T CB -0.300 68.658 68.868 0.149 0.000 0.868 259 T HN 0.234 nan 8.240 nan 0.000 0.444 260 T N 2.107 116.830 114.554 0.282 0.000 2.684 260 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 260 T C 1.952 176.755 174.700 0.172 0.000 1.036 260 T CA 1.414 63.695 62.100 0.301 0.000 1.148 260 T CB -0.331 68.715 68.868 0.296 0.000 0.863 260 T HN 0.534 nan 8.240 nan 0.000 0.436 261 E N 0.236 120.516 120.200 0.133 0.000 2.085 261 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 261 E C 2.346 179.005 176.600 0.098 0.000 0.994 261 E CA 1.027 57.487 56.400 0.100 0.000 0.801 261 E CB -0.273 29.472 29.700 0.076 0.000 0.743 261 E HN 0.228 nan 8.360 nan 0.000 0.453 262 V N 1.399 121.369 119.914 0.093 0.000 2.287 262 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 262 V C 2.233 178.418 176.094 0.152 0.000 1.053 262 V CA 1.721 64.082 62.300 0.100 0.000 1.027 262 V CB -0.415 31.458 31.823 0.084 0.000 0.646 262 V HN 0.280 nan 8.190 nan 0.000 0.447 263 I N -0.457 120.204 120.570 0.151 0.000 2.163 263 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 263 I C 2.349 178.615 176.117 0.249 0.000 1.085 263 I CA 1.449 62.883 61.300 0.223 0.000 1.347 263 I CB -0.407 37.632 38.000 0.066 0.000 1.044 263 I HN 0.226 nan 8.210 nan 0.000 0.408 264 I N 0.550 121.226 120.570 0.177 0.000 2.226 264 I HA -0.270 3.899 4.170 -0.000 0.000 0.245 264 I C 2.661 178.867 176.117 0.148 0.000 1.100 264 I CA 1.497 62.892 61.300 0.159 0.000 1.374 264 I CB -1.299 36.773 38.000 0.120 0.000 1.057 264 I HN 0.319 nan 8.210 nan 0.000 0.413 265 R N 0.939 121.512 120.500 0.122 0.000 2.073 265 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 265 R C 1.950 178.301 176.300 0.086 0.000 1.134 265 R CA 1.959 58.111 56.100 0.086 0.000 0.952 265 R CB -0.123 30.214 30.300 0.063 0.000 0.850 265 R HN 0.253 nan 8.270 nan 0.000 0.433 266 D N 0.461 120.924 120.400 0.105 0.000 2.133 266 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 266 D C 1.917 178.290 176.300 0.121 0.000 0.997 266 D CA 1.435 55.437 54.000 0.004 0.000 0.840 266 D CB -0.180 40.576 40.800 -0.073 0.000 0.947 266 D HN 0.335 nan 8.370 nan 0.000 0.452 267 I N 0.425 121.221 120.570 0.375 0.000 2.179 267 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 267 I C 2.427 178.690 176.117 0.243 0.000 1.088 267 I CA 1.057 62.615 61.300 0.430 0.000 1.357 267 I CB -0.111 38.114 38.000 0.374 0.000 1.051 267 I HN -0.082 nan 8.210 nan 0.000 0.409 268 R N 0.152 120.752 120.500 0.167 0.000 2.148 268 R HA -0.085 4.255 4.340 -0.000 0.000 0.227 268 R C 1.715 178.058 176.300 0.071 0.000 1.103 268 R CA 1.709 57.875 56.100 0.109 0.000 0.983 268 R CB -0.440 29.907 30.300 0.078 0.000 0.874 268 R HN 0.457 nan 8.270 nan 0.000 0.451 269 T N -1.906 112.677 114.554 0.049 0.000 3.244 269 T HA 0.174 4.524 4.350 -0.000 0.000 0.254 269 T C -0.060 174.633 174.700 -0.012 0.000 1.024 269 T CA -0.297 61.809 62.100 0.011 0.000 0.920 269 T CB -0.072 68.791 68.868 -0.008 0.000 1.042 269 T HN 0.240 nan 8.240 nan 0.000 0.572 270 E N 0.215 120.422 120.200 0.012 0.000 2.791 270 E HA -0.197 4.153 4.350 -0.000 0.000 0.271 270 E C 0.851 177.397 176.600 -0.089 0.000 1.044 270 E CA 0.297 56.690 56.400 -0.010 0.000 0.814 270 E CB -0.810 28.882 29.700 -0.014 0.000 1.400 270 E HN 0.331 nan 8.360 nan 0.000 0.423 271 K N -0.607 119.683 120.400 -0.183 0.000 2.283 271 K HA -0.035 4.284 4.320 -0.000 0.000 0.202 271 K C 1.015 177.289 176.600 -0.543 0.000 1.048 271 K CA 1.017 57.065 56.287 -0.397 0.000 0.948 271 K CB -0.037 32.129 32.500 -0.556 0.000 0.742 271 K HN 0.311 nan 8.250 nan 0.000 0.458 272 F N 0.418 120.307 119.950 -0.102 0.000 2.684 272 F HA 0.242 4.769 4.527 -0.000 0.000 0.298 272 F C 1.320 177.014 175.800 -0.176 0.000 1.120 272 F CA -0.065 57.852 58.000 -0.138 0.000 1.332 272 F CB 0.147 39.073 39.000 -0.122 0.000 0.986 272 F HN 0.080 nan 8.300 nan 0.000 0.524 273 G N 1.191 109.969 108.800 -0.036 0.000 2.645 273 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.239 273 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.239 273 G C -0.229 174.621 174.900 -0.082 0.000 1.331 273 G CA -0.969 44.094 45.100 -0.062 0.000 0.890 273 G HN 0.315 nan 8.290 nan 0.000 0.572 274 R N -0.540 119.906 120.500 -0.089 0.000 2.449 274 R HA 0.486 4.826 4.340 -0.000 0.000 0.296 274 R C 0.133 176.316 176.300 -0.195 0.000 1.047 274 R CA 0.166 56.218 56.100 -0.080 0.000 1.018 274 R CB 0.148 30.433 30.300 -0.026 0.000 0.962 274 R HN 0.429 nan 8.270 nan 0.000 0.428 275 L N 1.284 122.412 121.223 -0.158 0.000 2.381 275 L HA 0.454 4.794 4.340 -0.000 0.000 0.268 275 L C -0.441 176.359 176.870 -0.117 0.000 0.997 275 L CA -0.672 54.004 54.840 -0.273 0.000 0.818 275 L CB 2.439 44.258 42.059 -0.400 0.000 1.310 275 L HN 0.542 nan 8.230 nan 0.000 0.416 276 S N 1.122 116.807 115.700 -0.025 0.000 2.647 276 S HA 0.456 4.926 4.470 -0.000 0.000 0.300 276 S C 0.024 174.647 174.600 0.038 0.000 1.129 276 S CA -0.475 57.773 58.200 0.081 0.000 1.029 276 S CB 0.976 64.296 63.200 0.201 0.000 1.007 276 S HN 0.429 nan 8.310 nan 0.000 0.484 277 F N 1.996 121.989 119.950 0.071 0.000 2.797 277 F HA 0.205 4.732 4.527 -0.001 0.000 0.302 277 F C 1.316 177.177 175.800 0.102 0.000 1.130 277 F CA -0.072 57.849 58.000 -0.131 0.000 1.387 277 F CB 0.302 39.091 39.000 -0.351 0.000 1.107 277 F HN 0.565 nan 8.300 nan 0.000 0.577 278 E N -0.889 119.514 120.200 0.337 0.000 2.390 278 E HA 0.477 4.827 4.350 -0.000 0.000 0.280 278 E C -1.451 175.467 176.600 0.529 0.000 0.992 278 E CA -1.072 55.556 56.400 0.381 0.000 0.790 278 E CB 1.532 31.469 29.700 0.395 0.000 1.248 278 E HN 0.120 nan 8.360 nan 0.000 0.447 279 Q N 0.966 120.941 119.800 0.292 0.000 2.413 279 Q HA 0.492 4.832 4.340 -0.000 0.000 0.276 279 Q C -2.435 173.202 176.000 -0.604 0.000 1.099 279 Q CA -2.240 53.477 55.803 -0.143 0.000 0.814 279 Q CB 2.539 31.176 28.738 -0.168 0.000 1.379 279 Q HN 0.464 nan 8.270 nan 0.000 0.436 280 P HA 0.044 nan 4.420 nan 0.000 0.273 280 P C -0.543 176.359 177.300 -0.663 0.000 1.250 280 P CA 0.136 62.348 63.100 -1.480 0.000 0.793 280 P CB 0.421 31.032 31.700 -1.815 0.000 1.011 281 T N 0.000 114.259 114.554 -0.492 0.000 3.816 281 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 281 T CA 0.000 61.993 62.100 -0.179 0.000 1.349 281 T CB 0.000 68.787 68.868 -0.136 0.000 0.612 281 T HN 0.000 nan 8.240 nan 0.000 0.658