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 1mld_1_D DATA FIRST_RESID 1 DATA SEQUENCE AKVAVLGASG GIGQPLSLLL KNSPLVSRLT LYDIAHTPGV AADLSHIETR DATA SEQUENCE ATVKGYLGPE QLPDCLKGCD VVVIPAGVPR KPGMTRDDLF NTNATIVATL DATA SEQUENCE TAACAQHCPD AMICIISNPV NSTIPITAEV FKKHGVYNPN KIFGVTTLDI DATA SEQUENCE VRANAFVAEL KGLDPARVSV PVIGGHAGKT IIPLISQCTP KVDFPQDQLS DATA SEQUENCE TLTGRIQEAG TEVVKAKAGA GSATLSMAYA GARFVFSLVD AMNGKEGVVE DATA SEQUENCE CSFVKSQETD CPYFSTPLLL GKKGIEKNLG IGKISPFEEK MIAEAIPELK DATA SEQUENCE ASIKKGEEFV KNM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.610 177.584 0.044 0.000 1.274 1 A CA 0.000 52.058 52.037 0.036 0.000 0.836 1 A CB 0.000 19.025 19.000 0.042 0.000 0.831 2 K N 0.913 121.339 120.400 0.044 0.000 2.293 2 K HA 0.616 4.936 4.320 -0.000 0.000 0.267 2 K C -1.065 175.567 176.600 0.054 0.000 1.010 2 K CA -0.466 55.851 56.287 0.050 0.000 0.875 2 K CB 1.996 34.523 32.500 0.044 0.000 1.106 2 K HN 0.418 nan 8.250 nan 0.000 0.450 3 V N 2.165 122.116 119.914 0.062 0.000 2.555 3 V HA 0.625 4.745 4.120 -0.000 0.000 0.302 3 V C -0.412 175.723 176.094 0.067 0.000 1.038 3 V CA -0.936 61.401 62.300 0.061 0.000 0.887 3 V CB 1.689 33.550 31.823 0.063 0.000 0.991 3 V HN 0.872 nan 8.190 nan 0.000 0.434 4 A N 4.208 127.066 122.820 0.064 0.000 2.317 4 A HA 0.849 5.168 4.320 -0.000 0.000 0.327 4 A C -0.822 176.810 177.584 0.079 0.000 1.178 4 A CA -0.536 51.545 52.037 0.074 0.000 0.817 4 A CB 1.482 20.512 19.000 0.050 0.000 1.189 4 A HN 0.665 nan 8.150 nan 0.000 0.489 5 V N 3.680 123.652 119.914 0.096 0.000 2.384 5 V HA 0.327 4.446 4.120 -0.000 0.000 0.287 5 V C -0.370 175.799 176.094 0.125 0.000 1.020 5 V CA -0.236 62.115 62.300 0.085 0.000 0.850 5 V CB 1.162 33.022 31.823 0.062 0.000 0.987 5 V HN 0.732 nan 8.190 nan 0.000 0.436 6 L N 4.734 126.033 121.223 0.127 0.000 2.262 6 L HA 0.717 5.057 4.340 -0.000 0.000 0.288 6 L C 0.978 177.925 176.870 0.128 0.000 1.035 6 L CA -0.144 54.818 54.840 0.204 0.000 0.820 6 L CB 1.115 43.286 42.059 0.187 0.000 1.204 6 L HN 0.944 nan 8.230 nan 0.000 0.424 7 G N 2.182 111.029 108.800 0.078 0.000 2.226 7 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.176 7 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.176 7 G C 0.656 175.557 174.900 0.002 0.000 1.042 7 G CA -0.001 45.106 45.100 0.013 0.000 0.732 7 G HN 0.785 nan 8.290 nan 0.000 0.494 8 A N -0.263 122.555 122.820 -0.003 0.000 2.066 8 A HA 0.382 4.701 4.320 -0.000 0.000 0.218 8 A C 2.390 179.972 177.584 -0.002 0.000 1.157 8 A CA 2.369 54.411 52.037 0.008 0.000 0.670 8 A CB -0.157 18.858 19.000 0.024 0.000 0.804 8 A HN 0.977 nan 8.150 nan 0.000 0.453 9 S N -0.352 115.342 115.700 -0.010 0.000 2.528 9 S HA 0.234 4.704 4.470 -0.000 0.000 0.219 9 S C 1.314 175.915 174.600 0.001 0.000 0.985 9 S CA 0.191 58.395 58.200 0.007 0.000 0.914 9 S CB -0.093 63.140 63.200 0.055 0.000 0.776 9 S HN 0.734 nan 8.310 nan 0.000 0.526 10 G N 0.748 109.547 108.800 -0.003 0.000 2.583 10 G HA2 0.390 4.350 3.960 -0.000 0.000 0.275 10 G HA3 0.390 4.350 3.960 -0.000 0.000 0.275 10 G C 1.110 176.002 174.900 -0.013 0.000 1.342 10 G CA -0.052 45.044 45.100 -0.006 0.000 1.030 10 G HN 0.309 nan 8.290 nan 0.000 0.520 11 G N -0.998 107.794 108.800 -0.013 0.000 2.408 11 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.217 11 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.217 11 G C 1.641 176.536 174.900 -0.009 0.000 1.150 11 G CA 0.805 45.897 45.100 -0.013 0.000 0.776 11 G HN 0.459 nan 8.290 nan 0.000 0.542 12 I N 0.946 121.510 120.570 -0.010 0.000 2.277 12 I HA 0.025 4.195 4.170 -0.000 0.000 0.243 12 I C 3.099 179.212 176.117 -0.007 0.000 1.094 12 I CA 0.812 62.106 61.300 -0.010 0.000 1.393 12 I CB -0.491 37.499 38.000 -0.018 0.000 1.078 12 I HN 0.219 nan 8.210 nan 0.000 0.417 13 G N 0.374 109.170 108.800 -0.006 0.000 2.469 13 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.219 13 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.219 13 G C 1.567 176.468 174.900 0.001 0.000 1.150 13 G CA 0.572 45.671 45.100 -0.001 0.000 0.763 13 G HN 0.393 nan 8.290 nan 0.000 0.561 14 Q N 0.328 120.126 119.800 -0.004 0.000 1.990 14 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 14 Q C 0.160 176.162 176.000 0.005 0.000 0.980 14 Q CA 1.574 57.375 55.803 -0.004 0.000 0.832 14 Q CB -0.882 27.847 28.738 -0.015 0.000 0.897 14 Q HN 0.433 nan 8.270 nan 0.000 0.427 15 P HA -0.173 nan 4.420 nan 0.000 0.218 15 P C 1.539 178.853 177.300 0.023 0.000 1.148 15 P CA 1.021 64.133 63.100 0.020 0.000 0.822 15 P CB -0.009 31.704 31.700 0.022 0.000 0.784 16 L N 0.421 121.650 121.223 0.010 0.000 2.017 16 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 16 L C 2.410 179.288 176.870 0.012 0.000 1.073 16 L CA 2.025 56.863 54.840 -0.004 0.000 0.745 16 L CB -1.364 40.684 42.059 -0.018 0.000 0.894 16 L HN -0.139 nan 8.230 nan 0.000 0.432 17 S N -0.581 115.131 115.700 0.020 0.000 2.402 17 S HA -0.131 4.339 4.470 -0.000 0.000 0.229 17 S C 1.777 176.403 174.600 0.045 0.000 1.021 17 S CA 1.276 59.496 58.200 0.033 0.000 0.974 17 S CB -0.496 62.721 63.200 0.029 0.000 0.800 17 S HN 0.457 nan 8.310 nan 0.000 0.484 18 L N 1.407 122.654 121.223 0.040 0.000 1.994 18 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 18 L C 1.915 178.829 176.870 0.074 0.000 1.071 18 L CA 1.617 56.485 54.840 0.047 0.000 0.745 18 L CB -0.639 41.444 42.059 0.039 0.000 0.892 18 L HN 0.156 nan 8.230 nan 0.000 0.431 19 L N -1.019 120.256 121.223 0.088 0.000 2.083 19 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 19 L C 2.357 179.372 176.870 0.241 0.000 1.083 19 L CA 1.387 56.315 54.840 0.145 0.000 0.752 19 L CB -1.094 41.037 42.059 0.121 0.000 0.899 19 L HN 0.257 nan 8.230 nan 0.000 0.433 20 L N -0.649 120.687 121.223 0.189 0.000 2.027 20 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 20 L C 2.513 179.483 176.870 0.167 0.000 1.074 20 L CA 1.534 56.516 54.840 0.237 0.000 0.745 20 L CB -0.978 41.152 42.059 0.119 0.000 0.898 20 L HN 0.203 nan 8.230 nan 0.000 0.433 21 K N -0.033 120.429 120.400 0.103 0.000 2.152 21 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 21 K C 1.701 178.333 176.600 0.054 0.000 1.048 21 K CA 1.341 57.670 56.287 0.070 0.000 0.933 21 K CB -0.336 32.196 32.500 0.053 0.000 0.721 21 K HN 0.259 nan 8.250 nan 0.000 0.447 22 N N -0.051 118.687 118.700 0.062 0.000 2.459 22 N HA -0.058 4.682 4.740 -0.000 0.000 0.181 22 N C -0.070 175.428 175.510 -0.021 0.000 1.046 22 N CA 0.419 53.487 53.050 0.030 0.000 0.904 22 N CB -0.071 38.444 38.487 0.045 0.000 0.964 22 N HN 0.134 nan 8.380 nan 0.000 0.444 23 S N 0.556 116.233 115.700 -0.038 0.000 2.537 23 S HA 0.284 4.754 4.470 -0.000 0.000 0.275 23 S C -1.677 172.837 174.600 -0.142 0.000 1.272 23 S CA -1.526 56.550 58.200 -0.207 0.000 1.050 23 S CB 1.304 64.232 63.200 -0.454 0.000 0.961 23 S HN -0.075 nan 8.310 nan 0.000 0.496 24 P HA 0.030 nan 4.420 nan 0.000 0.223 24 P C 1.063 178.310 177.300 -0.089 0.000 1.151 24 P CA 0.735 63.774 63.100 -0.101 0.000 0.787 24 P CB 0.029 31.670 31.700 -0.100 0.000 0.788 25 L N -1.786 119.355 121.223 -0.137 0.000 2.353 25 L HA -0.039 4.301 4.340 -0.000 0.000 0.220 25 L C 0.551 177.422 176.870 0.001 0.000 1.133 25 L CA 0.568 55.365 54.840 -0.071 0.000 0.798 25 L CB -0.603 41.406 42.059 -0.083 0.000 0.922 25 L HN -0.161 nan 8.230 nan 0.000 0.445 26 V N -0.230 119.694 119.914 0.018 0.000 2.347 26 V HA 0.134 4.254 4.120 -0.000 0.000 0.280 26 V C 0.949 177.065 176.094 0.036 0.000 1.021 26 V CA -0.048 62.287 62.300 0.057 0.000 0.847 26 V CB 1.563 33.447 31.823 0.102 0.000 0.990 26 V HN 0.145 nan 8.190 nan 0.000 0.444 27 S N 4.120 119.842 115.700 0.036 0.000 2.406 27 S HA 0.102 4.572 4.470 -0.000 0.000 0.224 27 S C 0.822 175.446 174.600 0.039 0.000 1.030 27 S CA 0.290 58.508 58.200 0.030 0.000 0.958 27 S CB 0.128 63.344 63.200 0.027 0.000 0.811 27 S HN 0.731 nan 8.310 nan 0.000 0.489 28 R N 0.048 120.578 120.500 0.049 0.000 2.604 28 R HA 0.580 4.919 4.340 -0.000 0.000 0.281 28 R C -2.339 174.003 176.300 0.071 0.000 1.020 28 R CA -0.746 55.390 56.100 0.059 0.000 0.899 28 R CB 1.220 31.556 30.300 0.060 0.000 1.205 28 R HN 0.157 nan 8.270 nan 0.000 0.450 29 L N 3.831 125.101 121.223 0.079 0.000 2.372 29 L HA 0.481 4.821 4.340 -0.000 0.000 0.273 29 L C -1.113 175.827 176.870 0.117 0.000 0.989 29 L CA -0.016 54.877 54.840 0.088 0.000 0.841 29 L CB 1.965 44.070 42.059 0.076 0.000 1.225 29 L HN 0.801 nan 8.230 nan 0.000 0.414 30 T N 3.318 117.960 114.554 0.148 0.000 2.771 30 T HA 0.700 5.050 4.350 -0.000 0.000 0.281 30 T C -0.519 174.319 174.700 0.230 0.000 0.982 30 T CA -0.778 61.475 62.100 0.254 0.000 0.978 30 T CB 1.292 70.308 68.868 0.247 0.000 0.930 30 T HN 0.257 nan 8.240 nan 0.000 0.447 31 L N 3.637 125.020 121.223 0.268 0.000 2.313 31 L HA 0.528 4.867 4.340 -0.000 0.000 0.283 31 L C -0.672 176.375 176.870 0.295 0.000 1.013 31 L CA -1.184 53.776 54.840 0.200 0.000 0.816 31 L CB 0.911 43.030 42.059 0.101 0.000 1.236 31 L HN 0.837 nan 8.230 nan 0.000 0.419 32 Y N 3.210 123.585 120.300 0.124 0.000 2.409 32 Y HA 0.705 5.254 4.550 -0.000 0.000 0.343 32 Y C -0.746 175.195 175.900 0.069 0.000 0.973 32 Y CA -0.500 57.670 58.100 0.115 0.000 1.064 32 Y CB 1.540 40.041 38.460 0.069 0.000 1.207 32 Y HN 0.680 nan 8.280 nan 0.000 0.452 33 D N 3.722 123.551 120.400 -0.952 0.000 2.692 33 D HA 0.174 4.813 4.640 -0.000 0.000 0.290 33 D C -0.299 175.533 176.300 -0.781 0.000 1.281 33 D CA -0.451 53.056 54.000 -0.822 0.000 0.804 33 D CB 2.029 42.649 40.800 -0.300 0.000 1.331 33 D HN 0.736 nan 8.370 nan 0.000 0.432 34 I N 0.205 120.510 120.570 -0.443 0.000 3.603 34 I HA 0.302 4.472 4.170 -0.000 0.000 0.297 34 I C 0.087 176.087 176.117 -0.195 0.000 1.269 34 I CA 0.515 61.672 61.300 -0.237 0.000 1.361 34 I CB 0.093 38.022 38.000 -0.118 0.000 1.063 34 I HN 0.371 nan 8.210 nan 0.000 0.448 35 A N -0.943 121.741 122.820 -0.226 0.000 2.549 35 A HA 0.506 4.826 4.320 -0.000 0.000 0.297 35 A C 0.237 177.638 177.584 -0.305 0.000 1.061 35 A CA -0.298 51.530 52.037 -0.348 0.000 0.690 35 A CB 0.671 19.398 19.000 -0.456 0.000 1.287 35 A HN 0.439 nan 8.150 nan 0.000 0.402 36 H N -0.032 118.999 119.070 -0.066 0.000 4.188 36 H HA -0.247 4.309 4.556 -0.000 0.000 0.157 36 H C 1.658 176.947 175.328 -0.066 0.000 0.845 36 H CA 2.228 58.240 56.048 -0.060 0.000 1.246 36 H CB -2.322 27.408 29.762 -0.054 0.000 0.933 36 H HN 0.960 nan 8.280 nan 0.000 0.413 37 T N -0.749 113.806 114.554 0.002 0.000 2.760 37 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 37 T C -0.761 173.923 174.700 -0.026 0.000 1.047 37 T CA 1.599 63.688 62.100 -0.019 0.000 1.139 37 T CB -1.040 67.797 68.868 -0.052 0.000 0.855 37 T HN 0.351 nan 8.240 nan 0.000 0.471 38 P HA -0.007 nan 4.420 nan 0.000 0.215 38 P C 1.986 179.265 177.300 -0.036 0.000 1.157 38 P CA 1.376 64.450 63.100 -0.042 0.000 0.868 38 P CB -0.626 31.052 31.700 -0.037 0.000 0.788 39 G N -0.565 108.226 108.800 -0.014 0.000 2.408 39 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 39 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 39 G C 1.621 176.494 174.900 -0.045 0.000 1.150 39 G CA 0.589 45.673 45.100 -0.026 0.000 0.776 39 G HN 0.131 nan 8.290 nan 0.000 0.542 40 V N 1.587 121.485 119.914 -0.026 0.000 2.295 40 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 40 V C 3.329 179.396 176.094 -0.045 0.000 1.049 40 V CA 2.127 64.407 62.300 -0.033 0.000 1.024 40 V CB -0.885 30.930 31.823 -0.013 0.000 0.648 40 V HN 0.461 nan 8.190 nan 0.000 0.447 41 A N -0.199 122.595 122.820 -0.043 0.000 1.930 41 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 41 A C 2.401 179.942 177.584 -0.072 0.000 1.175 41 A CA 1.915 53.924 52.037 -0.047 0.000 0.627 41 A CB -0.712 18.255 19.000 -0.055 0.000 0.815 41 A HN 0.573 nan 8.150 nan 0.000 0.443 42 A N -0.101 122.662 122.820 -0.095 0.000 1.933 42 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 42 A C 1.920 179.315 177.584 -0.315 0.000 1.175 42 A CA 2.020 53.967 52.037 -0.150 0.000 0.628 42 A CB -0.555 18.371 19.000 -0.123 0.000 0.814 42 A HN 0.503 nan 8.150 nan 0.000 0.444 43 D N 0.210 120.470 120.400 -0.233 0.000 2.078 43 D HA -0.123 4.517 4.640 -0.000 0.000 0.193 43 D C 1.811 178.006 176.300 -0.175 0.000 0.990 43 D CA 1.376 55.236 54.000 -0.234 0.000 0.827 43 D CB -0.294 40.434 40.800 -0.120 0.000 0.975 43 D HN 0.399 nan 8.370 nan 0.000 0.451 44 L N 0.519 121.688 121.223 -0.089 0.000 2.291 44 L HA -0.077 4.263 4.340 -0.000 0.000 0.214 44 L C 2.345 179.217 176.870 0.003 0.000 1.120 44 L CA 1.030 55.854 54.840 -0.027 0.000 0.799 44 L CB -0.322 41.734 42.059 -0.005 0.000 0.925 44 L HN 0.079 nan 8.230 nan 0.000 0.446 45 S N -2.402 113.293 115.700 -0.008 0.000 2.561 45 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 45 S C 1.499 176.209 174.600 0.184 0.000 0.977 45 S CA 0.361 58.603 58.200 0.070 0.000 0.926 45 S CB -0.601 62.640 63.200 0.068 0.000 0.769 45 S HN 0.551 nan 8.310 nan 0.000 0.533 46 H N 0.021 119.093 119.070 0.002 0.000 2.551 46 H HA 0.359 4.915 4.556 -0.000 0.000 0.266 46 H C 0.089 175.419 175.328 0.003 0.000 0.964 46 H CA -0.303 55.746 56.048 0.002 0.000 1.180 46 H CB 0.222 29.985 29.762 0.001 0.000 1.408 46 H HN 0.394 nan 8.280 nan 0.000 0.563 47 I N 2.858 123.499 120.570 0.118 0.000 2.556 47 I HA -0.089 4.081 4.170 -0.000 0.000 0.284 47 I C 1.044 177.190 176.117 0.048 0.000 1.114 47 I CA 0.206 61.547 61.300 0.067 0.000 1.418 47 I CB 0.835 38.865 38.000 0.050 0.000 1.394 47 I HN 0.355 nan 8.210 nan 0.000 0.552 48 E N 4.585 124.804 120.200 0.032 0.000 2.651 48 E HA 0.018 4.368 4.350 -0.000 0.000 0.236 48 E C -0.173 176.436 176.600 0.014 0.000 1.422 48 E CA -0.342 56.069 56.400 0.018 0.000 1.534 48 E CB -0.578 29.128 29.700 0.011 0.000 1.381 48 E HN 0.675 nan 8.360 nan 0.000 0.435 49 T N -2.732 111.832 114.554 0.017 0.000 2.938 49 T HA 0.355 4.705 4.350 -0.000 0.000 0.285 49 T C 0.949 175.656 174.700 0.011 0.000 1.028 49 T CA -1.022 61.083 62.100 0.009 0.000 1.005 49 T CB 1.949 70.822 68.868 0.009 0.000 1.157 49 T HN 0.084 nan 8.240 nan 0.000 0.550 50 R N 0.345 120.847 120.500 0.005 0.000 2.075 50 R HA 0.142 4.482 4.340 -0.000 0.000 0.232 50 R C 1.394 177.704 176.300 0.016 0.000 1.126 50 R CA 0.911 57.016 56.100 0.008 0.000 0.963 50 R CB -0.765 29.535 30.300 0.000 0.000 0.858 50 R HN 0.820 nan 8.270 nan 0.000 0.435 51 A N 1.905 124.738 122.820 0.021 0.000 2.565 51 A HA 0.024 4.343 4.320 -0.000 0.000 0.237 51 A C 0.517 178.123 177.584 0.035 0.000 1.053 51 A CA 0.407 52.463 52.037 0.032 0.000 0.755 51 A CB -0.015 19.010 19.000 0.042 0.000 0.980 51 A HN 0.404 nan 8.150 nan 0.000 0.506 52 T N 0.068 114.645 114.554 0.038 0.000 2.909 52 T HA 0.542 4.892 4.350 -0.000 0.000 0.289 52 T C -0.278 174.450 174.700 0.046 0.000 1.005 52 T CA -0.663 61.460 62.100 0.039 0.000 1.084 52 T CB 0.978 69.868 68.868 0.037 0.000 0.975 52 T HN 0.645 nan 8.240 nan 0.000 0.509 53 V N 3.667 123.604 119.914 0.038 0.000 2.448 53 V HA 0.556 4.676 4.120 -0.000 0.000 0.295 53 V C -0.131 175.970 176.094 0.012 0.000 1.025 53 V CA -0.807 61.514 62.300 0.035 0.000 0.859 53 V CB 1.338 33.176 31.823 0.025 0.000 0.988 53 V HN 0.934 nan 8.190 nan 0.000 0.431 54 K N 3.016 123.423 120.400 0.012 0.000 2.482 54 K HA 0.669 4.989 4.320 -0.000 0.000 0.251 54 K C -0.060 176.439 176.600 -0.170 0.000 0.936 54 K CA -0.563 55.664 56.287 -0.101 0.000 0.791 54 K CB 2.676 35.107 32.500 -0.116 0.000 1.213 54 K HN 0.837 nan 8.250 nan 0.000 0.428 55 G N 1.751 110.391 108.800 -0.268 0.000 2.389 55 G HA2 0.539 4.499 3.960 -0.000 0.000 0.317 55 G HA3 0.539 4.499 3.960 -0.000 0.000 0.317 55 G C -1.348 173.298 174.900 -0.424 0.000 1.137 55 G CA -0.245 44.738 45.100 -0.194 0.000 0.870 55 G HN 0.406 nan 8.290 nan 0.000 0.496 56 Y N 0.030 120.375 120.300 0.075 0.000 2.442 56 Y HA 0.517 5.066 4.550 -0.000 0.000 0.344 56 Y C -0.163 175.802 175.900 0.109 0.000 0.976 56 Y CA -0.860 57.311 58.100 0.119 0.000 1.040 56 Y CB 2.685 41.261 38.460 0.193 0.000 1.228 56 Y HN 0.352 nan 8.280 nan 0.000 0.451 57 L N 2.903 124.246 121.223 0.199 0.000 2.356 57 L HA 0.795 5.135 4.340 -0.000 0.000 0.277 57 L C 0.042 177.005 176.870 0.154 0.000 0.996 57 L CA -0.275 54.608 54.840 0.071 0.000 0.822 57 L CB 1.259 43.318 42.059 -0.000 0.000 1.256 57 L HN 0.895 nan 8.230 nan 0.000 0.413 58 G N 4.981 113.870 108.800 0.148 0.000 2.755 58 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 58 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 58 G C -2.226 172.866 174.900 0.320 0.000 1.427 58 G CA -0.331 44.892 45.100 0.204 0.000 0.873 58 G HN 0.548 nan 8.290 nan 0.000 0.580 59 P HA -0.144 nan 4.420 nan 0.000 0.218 59 P C 1.609 178.921 177.300 0.019 0.000 1.148 59 P CA 1.976 65.137 63.100 0.103 0.000 0.822 59 P CB 0.023 31.770 31.700 0.079 0.000 0.784 60 E N 1.221 121.449 120.200 0.046 0.000 2.110 60 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 60 E C 1.715 178.321 176.600 0.010 0.000 0.988 60 E CA 1.285 57.698 56.400 0.022 0.000 0.804 60 E CB -1.256 28.466 29.700 0.036 0.000 0.745 60 E HN 0.421 nan 8.360 nan 0.000 0.458 61 Q N 0.163 120.001 119.800 0.065 0.000 2.403 61 Q HA 0.224 4.564 4.340 -0.000 0.000 0.203 61 Q C 2.255 178.222 176.000 -0.056 0.000 0.932 61 Q CA -0.175 55.684 55.803 0.094 0.000 0.945 61 Q CB 0.190 29.088 28.738 0.265 0.000 1.045 61 Q HN 0.267 nan 8.270 nan 0.000 0.511 62 L N 1.109 122.205 121.223 -0.211 0.000 2.046 62 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 62 L C -0.770 175.782 176.870 -0.530 0.000 1.077 62 L CA 1.424 55.939 54.840 -0.542 0.000 0.747 62 L CB -0.824 40.835 42.059 -0.667 0.000 0.896 62 L HN 0.142 nan 8.230 nan 0.000 0.432 63 P HA -0.147 nan 4.420 nan 0.000 0.215 63 P C 0.686 177.662 177.300 -0.540 0.000 1.153 63 P CA 1.512 64.115 63.100 -0.828 0.000 0.853 63 P CB -0.006 31.216 31.700 -0.796 0.000 0.788 64 D N -1.579 118.563 120.400 -0.431 0.000 2.178 64 D HA -0.144 4.496 4.640 -0.000 0.000 0.202 64 D C 1.913 177.776 176.300 -0.728 0.000 0.974 64 D CA 0.756 54.523 54.000 -0.388 0.000 0.841 64 D CB -1.314 39.376 40.800 -0.184 0.000 0.953 64 D HN 0.155 nan 8.370 nan 0.000 0.478 65 C N -0.053 118.591 119.300 -1.092 0.000 2.419 65 C HA 0.033 4.493 4.460 -0.000 0.000 0.281 65 C C 2.141 176.869 174.990 -0.436 0.000 1.336 65 C CA 0.462 58.822 59.018 -1.096 0.000 1.770 65 C CB -1.115 26.215 27.740 -0.684 0.000 1.929 65 C HN 0.304 nan 8.230 nan 0.000 0.509 66 L N -0.433 120.585 121.223 -0.341 0.000 2.515 66 L HA 0.180 4.519 4.340 -0.000 0.000 0.223 66 L C 0.950 177.774 176.870 -0.076 0.000 1.079 66 L CA 0.256 54.998 54.840 -0.163 0.000 0.857 66 L CB -0.244 41.732 42.059 -0.139 0.000 1.050 66 L HN 0.094 nan 8.230 nan 0.000 0.476 67 K N 0.822 121.163 120.400 -0.099 0.000 2.383 67 K HA 0.303 4.623 4.320 -0.000 0.000 0.286 67 K C 0.881 177.477 176.600 -0.007 0.000 1.051 67 K CA 0.720 56.991 56.287 -0.028 0.000 0.974 67 K CB 0.512 32.991 32.500 -0.035 0.000 0.968 67 K HN 0.209 nan 8.250 nan 0.000 0.475 68 G N 2.177 110.986 108.800 0.016 0.000 2.159 68 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.227 68 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.227 68 G C 0.228 175.146 174.900 0.029 0.000 0.986 68 G CA -0.522 44.592 45.100 0.023 0.000 0.651 68 G HN 0.639 nan 8.290 nan 0.000 0.523 69 C N 1.367 120.685 119.300 0.030 0.000 2.637 69 C HA 0.409 4.869 4.460 -0.000 0.000 0.418 69 C C 1.623 176.643 174.990 0.050 0.000 1.319 69 C CA 0.260 59.302 59.018 0.039 0.000 1.949 69 C CB 0.601 28.364 27.740 0.038 0.000 2.639 69 C HN 0.498 nan 8.230 nan 0.000 0.594 70 D N 0.770 121.200 120.400 0.049 0.000 2.262 70 D HA 0.082 4.722 4.640 -0.000 0.000 0.212 70 D C 0.081 176.418 176.300 0.062 0.000 0.964 70 D CA 1.185 55.216 54.000 0.051 0.000 0.875 70 D CB 0.375 41.200 40.800 0.040 0.000 0.996 70 D HN 0.352 nan 8.370 nan 0.000 0.497 71 V N 1.302 121.252 119.914 0.061 0.000 2.760 71 V HA 0.339 4.459 4.120 -0.000 0.000 0.309 71 V C -0.354 175.782 176.094 0.071 0.000 1.077 71 V CA -0.812 61.529 62.300 0.068 0.000 0.910 71 V CB 2.996 34.844 31.823 0.042 0.000 1.008 71 V HN -0.261 nan 8.190 nan 0.000 0.424 72 V N 4.813 124.779 119.914 0.087 0.000 2.495 72 V HA 0.596 4.715 4.120 -0.000 0.000 0.298 72 V C -0.507 175.634 176.094 0.078 0.000 1.031 72 V CA -0.522 61.825 62.300 0.079 0.000 0.871 72 V CB 2.219 34.094 31.823 0.086 0.000 0.988 72 V HN 0.657 nan 8.190 nan 0.000 0.432 73 V N 6.014 125.966 119.914 0.063 0.000 2.448 73 V HA 0.549 4.668 4.120 -0.000 0.000 0.295 73 V C -0.256 175.866 176.094 0.046 0.000 1.025 73 V CA -0.494 61.836 62.300 0.049 0.000 0.859 73 V CB 1.867 33.705 31.823 0.025 0.000 0.988 73 V HN 0.676 nan 8.190 nan 0.000 0.431 74 I N 6.853 127.443 120.570 0.034 0.000 2.460 74 I HA 0.315 4.485 4.170 -0.000 0.000 0.277 74 I C -1.777 174.342 176.117 0.004 0.000 1.057 74 I CA -1.478 59.840 61.300 0.031 0.000 1.179 74 I CB 2.308 40.328 38.000 0.032 0.000 1.329 74 I HN 0.479 nan 8.210 nan 0.000 0.478 75 P HA 0.101 nan 4.420 nan 0.000 0.261 75 P C 0.619 177.912 177.300 -0.013 0.000 1.268 75 P CA 0.153 63.244 63.100 -0.016 0.000 0.833 75 P CB 0.485 32.176 31.700 -0.016 0.000 1.231 76 A N 0.529 123.351 122.820 0.002 0.000 2.507 76 A HA 0.477 4.797 4.320 -0.000 0.000 0.235 76 A C 0.855 178.427 177.584 -0.020 0.000 1.070 76 A CA 1.027 53.064 52.037 0.001 0.000 0.768 76 A CB -0.815 18.201 19.000 0.026 0.000 1.011 76 A HN 0.393 nan 8.150 nan 0.000 0.502 77 G N -0.859 107.927 108.800 -0.024 0.000 2.317 77 G HA2 0.426 4.386 3.960 -0.000 0.000 0.445 77 G HA3 0.426 4.386 3.960 -0.000 0.000 0.445 77 G C -1.010 173.872 174.900 -0.031 0.000 1.486 77 G CA -0.424 44.652 45.100 -0.039 0.000 0.991 77 G HN 1.370 nan 8.290 nan 0.000 0.660 78 V N 2.716 122.609 119.914 -0.035 0.000 2.583 78 V HA 0.495 4.614 4.120 -0.000 0.000 0.287 78 V C -1.033 175.048 176.094 -0.022 0.000 1.051 78 V CA -0.797 61.488 62.300 -0.025 0.000 1.010 78 V CB 1.188 32.996 31.823 -0.026 0.000 0.988 78 V HN 0.751 nan 8.190 nan 0.000 0.478 79 P HA 0.244 nan 4.420 nan 0.000 0.274 79 P C -0.408 176.886 177.300 -0.010 0.000 1.237 79 P CA -0.522 62.571 63.100 -0.012 0.000 0.793 79 P CB 0.912 32.606 31.700 -0.009 0.000 0.977 80 R N 0.981 121.476 120.500 -0.008 0.000 2.582 80 R HA 0.284 4.624 4.340 -0.000 0.000 0.271 80 R C 0.316 176.613 176.300 -0.006 0.000 1.078 80 R CA -0.229 55.867 56.100 -0.008 0.000 1.127 80 R CB 0.402 30.697 30.300 -0.008 0.000 1.038 80 R HN 0.383 nan 8.270 nan 0.000 0.500 81 K N 1.793 122.190 120.400 -0.005 0.000 2.156 81 K HA 0.362 4.682 4.320 -0.000 0.000 0.250 81 K C -2.529 174.068 176.600 -0.004 0.000 0.955 81 K CA -2.371 53.913 56.287 -0.004 0.000 0.855 81 K CB 1.171 33.669 32.500 -0.004 0.000 1.101 81 K HN 0.175 nan 8.250 nan 0.000 0.434 82 P HA 0.025 nan 4.420 nan 0.000 0.261 82 P C 0.313 177.610 177.300 -0.005 0.000 1.173 82 P CA 1.061 64.159 63.100 -0.004 0.000 0.760 82 P CB 0.472 32.170 31.700 -0.003 0.000 0.783 83 G N 2.076 110.872 108.800 -0.006 0.000 2.268 83 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.240 83 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.240 83 G C 0.257 175.153 174.900 -0.008 0.000 1.010 83 G CA -0.079 45.017 45.100 -0.007 0.000 0.618 83 G HN 0.463 nan 8.290 nan 0.000 0.516 84 M N 1.389 120.985 119.600 -0.007 0.000 2.202 84 M HA 0.464 4.944 4.480 -0.000 0.000 0.316 84 M C 0.771 177.063 176.300 -0.012 0.000 1.138 84 M CA 0.278 55.573 55.300 -0.008 0.000 1.151 84 M CB 0.679 33.276 32.600 -0.006 0.000 1.422 84 M HN 0.117 nan 8.290 nan 0.000 0.471 85 T N 0.439 114.985 114.554 -0.012 0.000 2.918 85 T HA 0.288 4.638 4.350 -0.000 0.000 0.283 85 T C 1.193 175.882 174.700 -0.018 0.000 1.001 85 T CA -0.606 61.483 62.100 -0.020 0.000 1.041 85 T CB 1.157 70.014 68.868 -0.019 0.000 1.028 85 T HN 0.571 nan 8.240 nan 0.000 0.511 86 R N 0.736 121.218 120.500 -0.030 0.000 2.092 86 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 86 R C 1.714 178.015 176.300 0.002 0.000 1.119 86 R CA 1.176 57.261 56.100 -0.025 0.000 0.970 86 R CB -0.074 30.195 30.300 -0.052 0.000 0.864 86 R HN 0.644 nan 8.270 nan 0.000 0.440 87 D N 0.870 121.270 120.400 0.000 0.000 2.149 87 D HA -0.156 4.483 4.640 -0.000 0.000 0.198 87 D C 1.134 177.473 176.300 0.065 0.000 0.990 87 D CA 1.177 55.195 54.000 0.031 0.000 0.839 87 D CB -0.134 40.653 40.800 -0.020 0.000 0.948 87 D HN 0.155 nan 8.370 nan 0.000 0.460 88 D N 0.284 120.703 120.400 0.032 0.000 2.280 88 D HA -0.142 4.498 4.640 -0.000 0.000 0.206 88 D C 1.816 178.138 176.300 0.038 0.000 0.988 88 D CA 0.428 54.449 54.000 0.033 0.000 0.886 88 D CB 0.010 40.818 40.800 0.012 0.000 0.914 88 D HN 0.213 nan 8.370 nan 0.000 0.473 89 L N -0.646 120.596 121.223 0.032 0.000 2.509 89 L HA 0.074 4.413 4.340 -0.000 0.000 0.222 89 L C 1.729 178.584 176.870 -0.025 0.000 1.123 89 L CA 0.222 55.061 54.840 -0.002 0.000 0.856 89 L CB -0.652 41.396 42.059 -0.019 0.000 0.985 89 L HN -0.061 nan 8.230 nan 0.000 0.456 90 F N 1.258 121.154 119.950 -0.089 0.000 2.063 90 F HA -0.322 4.205 4.527 -0.000 0.000 0.298 90 F C 2.312 178.015 175.800 -0.161 0.000 1.109 90 F CA 1.904 59.827 58.000 -0.128 0.000 1.212 90 F CB -0.152 38.786 39.000 -0.104 0.000 0.973 90 F HN 0.237 nan 8.300 nan 0.000 0.480 91 N N -0.740 117.906 118.700 -0.091 0.000 2.188 91 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 91 N C 2.029 177.405 175.510 -0.224 0.000 1.018 91 N CA 1.778 54.727 53.050 -0.169 0.000 0.858 91 N CB -1.013 37.494 38.487 0.035 0.000 0.989 91 N HN 0.371 nan 8.380 nan 0.000 0.426 92 T N 0.753 115.218 114.554 -0.149 0.000 2.857 92 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 92 T C 1.390 175.978 174.700 -0.186 0.000 1.048 92 T CA 0.983 63.008 62.100 -0.124 0.000 1.139 92 T CB 0.021 68.849 68.868 -0.067 0.000 0.874 92 T HN 0.077 nan 8.240 nan 0.000 0.455 93 N N 0.857 119.409 118.700 -0.248 0.000 2.415 93 N HA 0.267 5.007 4.740 -0.000 0.000 0.176 93 N C 1.936 177.219 175.510 -0.378 0.000 1.042 93 N CA 0.897 53.800 53.050 -0.245 0.000 0.902 93 N CB -0.398 37.980 38.487 -0.183 0.000 0.986 93 N HN 0.476 nan 8.380 nan 0.000 0.447 94 A N 0.317 122.723 122.820 -0.691 0.000 1.902 94 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 94 A C 2.235 179.410 177.584 -0.681 0.000 1.181 94 A CA 1.867 53.303 52.037 -1.003 0.000 0.623 94 A CB -1.058 16.703 19.000 -2.065 0.000 0.818 94 A HN 0.255 nan 8.150 nan 0.000 0.443 95 T N 0.382 114.654 114.554 -0.470 0.000 2.759 95 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 95 T C 1.771 176.447 174.700 -0.041 0.000 1.042 95 T CA 1.568 63.615 62.100 -0.088 0.000 1.140 95 T CB -0.404 68.453 68.868 -0.018 0.000 0.864 95 T HN 0.435 nan 8.240 nan 0.000 0.455 96 I N 0.484 120.998 120.570 -0.094 0.000 2.202 96 I HA -0.132 4.038 4.170 -0.000 0.000 0.242 96 I C 2.483 178.586 176.117 -0.024 0.000 1.091 96 I CA 0.833 62.109 61.300 -0.039 0.000 1.368 96 I CB -0.429 37.541 38.000 -0.050 0.000 1.058 96 I HN 0.083 nan 8.210 nan 0.000 0.410 97 V N 1.200 121.073 119.914 -0.068 0.000 2.233 97 V HA -0.331 3.788 4.120 -0.000 0.000 0.247 97 V C 2.772 178.870 176.094 0.007 0.000 1.050 97 V CA 2.147 64.423 62.300 -0.040 0.000 1.010 97 V CB -1.160 30.610 31.823 -0.088 0.000 0.637 97 V HN 0.507 nan 8.190 nan 0.000 0.444 98 A N -0.479 122.353 122.820 0.020 0.000 1.927 98 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 98 A C 2.368 179.997 177.584 0.076 0.000 1.185 98 A CA 2.870 54.965 52.037 0.096 0.000 0.639 98 A CB -1.043 18.093 19.000 0.227 0.000 0.820 98 A HN 0.548 nan 8.150 nan 0.000 0.451 99 T N 0.036 114.626 114.554 0.061 0.000 2.770 99 T HA 0.013 4.362 4.350 -0.000 0.000 0.263 99 T C 1.831 176.547 174.700 0.027 0.000 1.039 99 T CA 1.330 63.458 62.100 0.046 0.000 1.142 99 T CB -0.313 68.585 68.868 0.050 0.000 0.868 99 T HN 0.374 nan 8.240 nan 0.000 0.435 100 L N 1.294 122.536 121.223 0.033 0.000 2.056 100 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 100 L C 3.060 179.952 176.870 0.037 0.000 1.078 100 L CA 1.595 56.450 54.840 0.025 0.000 0.749 100 L CB -1.150 40.939 42.059 0.051 0.000 0.901 100 L HN 0.445 nan 8.230 nan 0.000 0.433 101 T N -2.561 112.035 114.554 0.069 0.000 2.857 101 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 101 T C 2.003 176.741 174.700 0.063 0.000 1.048 101 T CA 0.775 62.967 62.100 0.152 0.000 1.139 101 T CB -0.373 68.616 68.868 0.202 0.000 0.874 101 T HN 0.284 nan 8.240 nan 0.000 0.455 102 A N 2.060 124.851 122.820 -0.048 0.000 1.948 102 A HA 0.173 4.493 4.320 -0.000 0.000 0.220 102 A C 2.778 180.216 177.584 -0.244 0.000 1.177 102 A CA 2.047 53.936 52.037 -0.247 0.000 0.636 102 A CB -1.371 17.564 19.000 -0.108 0.000 0.815 102 A HN 0.769 nan 8.150 nan 0.000 0.449 103 A N -1.384 121.387 122.820 -0.083 0.000 1.968 103 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 103 A C 2.239 179.850 177.584 0.045 0.000 1.169 103 A CA 1.496 53.537 52.037 0.007 0.000 0.638 103 A CB -1.054 17.942 19.000 -0.007 0.000 0.812 103 A HN 0.612 nan 8.150 nan 0.000 0.446 104 C N -1.040 118.268 119.300 0.013 0.000 2.466 104 C HA 0.123 4.583 4.460 -0.000 0.000 0.278 104 C C 3.265 178.203 174.990 -0.086 0.000 1.288 104 C CA 0.602 59.661 59.018 0.067 0.000 1.722 104 C CB -1.239 26.635 27.740 0.224 0.000 2.017 104 C HN 0.706 nan 8.230 nan 0.000 0.488 105 A N 0.030 122.587 122.820 -0.438 0.000 1.972 105 A HA -0.244 4.075 4.320 -0.000 0.000 0.219 105 A C 1.994 179.283 177.584 -0.492 0.000 1.169 105 A CA 1.607 53.118 52.037 -0.876 0.000 0.635 105 A CB -0.515 17.701 19.000 -1.307 0.000 0.810 105 A HN 0.755 nan 8.150 nan 0.000 0.446 106 Q N -2.160 117.378 119.800 -0.436 0.000 2.424 106 Q HA 0.020 4.360 4.340 -0.000 0.000 0.204 106 Q C 0.704 176.334 176.000 -0.616 0.000 0.933 106 Q CA 0.966 56.488 55.803 -0.469 0.000 0.929 106 Q CB 0.174 28.578 28.738 -0.556 0.000 1.037 106 Q HN 0.937 nan 8.270 nan 0.000 0.511 107 H N -2.861 116.152 119.070 -0.096 0.000 3.622 107 H HA 0.220 4.776 4.556 -0.000 0.000 0.259 107 H C -0.140 175.162 175.328 -0.043 0.000 1.145 107 H CA -0.123 55.885 56.048 -0.068 0.000 1.178 107 H CB 1.141 30.853 29.762 -0.084 0.000 1.542 107 H HN 0.243 nan 8.280 nan 0.000 0.586 108 C N 0.007 119.346 119.300 0.064 0.000 3.421 108 C HA 0.325 4.785 4.460 -0.000 0.000 0.194 108 C C -1.815 173.226 174.990 0.086 0.000 1.418 108 C CA -1.589 57.470 59.018 0.069 0.000 1.226 108 C CB 0.882 28.669 27.740 0.078 0.000 1.875 108 C HN 0.149 nan 8.230 nan 0.000 0.561 109 P HA -0.140 nan 4.420 nan 0.000 0.219 109 P C 0.890 178.308 177.300 0.196 0.000 1.146 109 P CA 1.593 64.741 63.100 0.081 0.000 0.808 109 P CB 0.315 32.004 31.700 -0.018 0.000 0.779 110 D N -0.455 120.019 120.400 0.123 0.000 2.348 110 D HA 0.117 4.757 4.640 -0.000 0.000 0.211 110 D C 0.998 177.366 176.300 0.113 0.000 0.998 110 D CA 0.093 54.158 54.000 0.109 0.000 0.873 110 D CB 0.300 41.141 40.800 0.069 0.000 0.925 110 D HN 0.119 nan 8.370 nan 0.000 0.524 111 A N 0.879 123.776 122.820 0.129 0.000 2.406 111 A HA 0.228 4.548 4.320 -0.000 0.000 0.243 111 A C 0.645 178.307 177.584 0.130 0.000 1.082 111 A CA -0.068 52.040 52.037 0.117 0.000 0.786 111 A CB 0.364 19.433 19.000 0.115 0.000 1.029 111 A HN 0.022 nan 8.150 nan 0.000 0.495 112 M N 1.896 121.580 119.600 0.139 0.000 2.162 112 M HA 0.274 4.753 4.480 -0.000 0.000 0.356 112 M C -0.593 175.828 176.300 0.202 0.000 1.303 112 M CA 0.092 55.519 55.300 0.212 0.000 1.116 112 M CB 0.332 33.076 32.600 0.239 0.000 1.632 112 M HN 0.334 nan 8.290 nan 0.000 0.469 113 I N 3.415 124.100 120.570 0.191 0.000 2.354 113 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 113 I C -0.521 175.727 176.117 0.219 0.000 0.989 113 I CA -0.484 60.885 61.300 0.116 0.000 1.188 113 I CB 1.273 39.227 38.000 -0.076 0.000 1.342 113 I HN 0.634 nan 8.210 nan 0.000 0.457 114 C N 7.138 126.546 119.300 0.181 0.000 2.321 114 C HA 0.491 4.950 4.460 -0.000 0.000 0.323 114 C C 0.293 175.316 174.990 0.055 0.000 1.191 114 C CA -0.744 58.378 59.018 0.175 0.000 1.455 114 C CB 0.230 28.097 27.740 0.212 0.000 2.083 114 C HN 0.415 nan 8.230 nan 0.000 0.442 115 I N 4.364 124.947 120.570 0.021 0.000 2.312 115 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 115 I C 0.735 176.810 176.117 -0.069 0.000 1.031 115 I CA 0.145 61.434 61.300 -0.019 0.000 1.293 115 I CB 0.991 38.982 38.000 -0.015 0.000 1.403 115 I HN 0.693 nan 8.210 nan 0.000 0.484 116 I N 2.910 123.436 120.570 -0.073 0.000 3.939 116 I HA 0.001 4.171 4.170 -0.000 0.000 0.313 116 I C 1.004 177.069 176.117 -0.088 0.000 1.274 116 I CA 0.337 61.574 61.300 -0.105 0.000 1.301 116 I CB 0.312 38.258 38.000 -0.091 0.000 1.105 116 I HN 0.441 nan 8.210 nan 0.000 0.427 117 S N 2.707 118.368 115.700 -0.066 0.000 2.575 117 S HA -0.048 4.421 4.470 -0.000 0.000 0.295 117 S C 0.247 174.803 174.600 -0.074 0.000 1.267 117 S CA 0.018 58.178 58.200 -0.066 0.000 1.074 117 S CB -0.146 63.013 63.200 -0.068 0.000 0.829 117 S HN 0.243 nan 8.310 nan 0.000 0.497 118 N N 3.792 122.456 118.700 -0.060 0.000 2.520 118 N HA 0.249 4.988 4.740 -0.000 0.000 0.273 118 N C -2.502 172.977 175.510 -0.053 0.000 1.155 118 N CA -1.767 51.259 53.050 -0.041 0.000 0.967 118 N CB 0.522 38.997 38.487 -0.020 0.000 1.092 118 N HN 0.268 nan 8.380 nan 0.000 0.457 119 P HA 0.072 nan 4.420 nan 0.000 0.292 119 P C 0.804 178.060 177.300 -0.074 0.000 1.326 119 P CA -0.308 62.775 63.100 -0.029 0.000 0.787 119 P CB 1.205 32.905 31.700 -0.001 0.000 0.903 120 V N 3.865 123.709 119.914 -0.116 0.000 2.324 120 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 120 V C 2.019 177.912 176.094 -0.335 0.000 1.060 120 V CA 2.073 64.258 62.300 -0.193 0.000 1.042 120 V CB -1.194 30.495 31.823 -0.223 0.000 0.650 120 V HN 0.525 nan 8.190 nan 0.000 0.450 121 N N 0.015 118.414 118.700 -0.502 0.000 2.430 121 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 121 N C 1.751 177.174 175.510 -0.145 0.000 1.032 121 N CA 1.668 54.375 53.050 -0.572 0.000 0.893 121 N CB -0.165 38.089 38.487 -0.389 0.000 0.957 121 N HN 0.497 nan 8.380 nan 0.000 0.442 122 S N -1.692 113.971 115.700 -0.061 0.000 2.554 122 S HA 0.025 4.494 4.470 -0.000 0.000 0.227 122 S C 1.766 176.381 174.600 0.025 0.000 1.050 122 S CA 0.331 58.562 58.200 0.052 0.000 0.927 122 S CB 0.307 63.654 63.200 0.245 0.000 0.859 122 S HN 0.544 nan 8.310 nan 0.000 0.494 123 T N 0.450 114.982 114.554 -0.036 0.000 3.067 123 T HA 0.220 4.570 4.350 -0.000 0.000 0.261 123 T C 1.568 176.238 174.700 -0.050 0.000 1.110 123 T CA 0.235 62.295 62.100 -0.066 0.000 1.113 123 T CB -0.183 68.629 68.868 -0.093 0.000 0.917 123 T HN 0.122 nan 8.240 nan 0.000 0.499 124 I N 2.303 122.854 120.570 -0.032 0.000 2.235 124 I HA 0.093 4.263 4.170 -0.000 0.000 0.241 124 I C -0.616 175.397 176.117 -0.174 0.000 1.085 124 I CA 0.219 61.505 61.300 -0.023 0.000 1.378 124 I CB -1.766 36.344 38.000 0.184 0.000 1.076 124 I HN 0.137 nan 8.210 nan 0.000 0.415 125 P HA -0.162 nan 4.420 nan 0.000 0.217 125 P C 2.096 179.321 177.300 -0.125 0.000 1.151 125 P CA 1.593 64.441 63.100 -0.421 0.000 0.849 125 P CB 0.037 31.525 31.700 -0.353 0.000 0.787 126 I N -1.469 119.077 120.570 -0.039 0.000 2.226 126 I HA -0.235 3.934 4.170 -0.000 0.000 0.245 126 I C 2.050 178.182 176.117 0.024 0.000 1.100 126 I CA 1.602 62.922 61.300 0.034 0.000 1.374 126 I CB -0.957 37.067 38.000 0.040 0.000 1.057 126 I HN 0.008 nan 8.210 nan 0.000 0.413 127 T N 0.737 115.285 114.554 -0.009 0.000 2.708 127 T HA -0.167 4.182 4.350 -0.000 0.000 0.266 127 T C 2.099 176.791 174.700 -0.013 0.000 1.037 127 T CA 1.420 63.524 62.100 0.007 0.000 1.146 127 T CB -0.389 68.440 68.868 -0.065 0.000 0.865 127 T HN 0.471 nan 8.240 nan 0.000 0.435 128 A N 1.882 124.636 122.820 -0.110 0.000 1.892 128 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 128 A C 2.329 179.682 177.584 -0.385 0.000 1.188 128 A CA 1.568 53.380 52.037 -0.374 0.000 0.631 128 A CB -0.491 18.359 19.000 -0.250 0.000 0.822 128 A HN 0.379 nan 8.150 nan 0.000 0.447 129 E N -0.395 119.720 120.200 -0.142 0.000 2.106 129 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 129 E C 2.209 178.829 176.600 0.033 0.000 0.984 129 E CA 1.230 57.595 56.400 -0.058 0.000 0.806 129 E CB -0.444 29.261 29.700 0.007 0.000 0.750 129 E HN 0.405 nan 8.360 nan 0.000 0.458 130 V N 0.842 120.817 119.914 0.101 0.000 2.427 130 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 130 V C 2.067 178.269 176.094 0.181 0.000 1.051 130 V CA 1.381 63.771 62.300 0.151 0.000 1.048 130 V CB -0.528 31.383 31.823 0.147 0.000 0.666 130 V HN 0.102 nan 8.190 nan 0.000 0.456 131 F N 0.665 120.605 119.950 -0.015 0.000 2.146 131 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 131 F C 2.340 178.201 175.800 0.101 0.000 1.096 131 F CA 1.405 59.436 58.000 0.051 0.000 1.275 131 F CB -0.426 38.649 39.000 0.124 0.000 1.008 131 F HN 0.043 nan 8.300 nan 0.000 0.480 132 K N -0.122 120.366 120.400 0.148 0.000 2.063 132 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 132 K C 1.880 178.536 176.600 0.095 0.000 1.048 132 K CA 1.178 57.530 56.287 0.108 0.000 0.928 132 K CB -0.123 32.372 32.500 -0.009 0.000 0.713 132 K HN 0.015 nan 8.250 nan 0.000 0.442 133 K N 0.279 120.737 120.400 0.096 0.000 2.362 133 K HA -0.090 4.230 4.320 -0.000 0.000 0.200 133 K C 1.444 178.030 176.600 -0.024 0.000 1.046 133 K CA 1.231 57.550 56.287 0.052 0.000 0.952 133 K CB -0.226 32.319 32.500 0.074 0.000 0.753 133 K HN 0.441 nan 8.250 nan 0.000 0.466 134 H N -0.558 118.477 119.070 -0.059 0.000 2.551 134 H HA 0.110 4.666 4.556 -0.000 0.000 0.271 134 H C 0.457 175.746 175.328 -0.065 0.000 0.984 134 H CA 0.385 56.374 56.048 -0.099 0.000 1.164 134 H CB 0.545 30.184 29.762 -0.205 0.000 1.437 134 H HN 0.303 nan 8.280 nan 0.000 0.550 135 G N 1.481 110.323 108.800 0.070 0.000 2.273 135 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.280 135 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.280 135 G C 0.506 175.458 174.900 0.086 0.000 1.047 135 G CA 0.721 45.864 45.100 0.070 0.000 0.869 135 G HN 0.385 nan 8.290 nan 0.000 0.502 136 V N -0.256 119.734 119.914 0.127 0.000 3.261 136 V HA 0.323 4.443 4.120 -0.000 0.000 0.330 136 V C 0.160 176.436 176.094 0.304 0.000 1.461 136 V CA -0.581 61.789 62.300 0.117 0.000 1.127 136 V CB -0.103 31.703 31.823 -0.027 0.000 1.044 136 V HN 0.541 nan 8.190 nan 0.000 0.499 137 Y N 2.667 123.095 120.300 0.214 0.000 2.393 137 Y HA 0.371 4.921 4.550 -0.000 0.000 0.338 137 Y C 0.249 176.229 175.900 0.133 0.000 1.029 137 Y CA -0.419 57.841 58.100 0.267 0.000 1.239 137 Y CB 0.428 39.014 38.460 0.210 0.000 1.170 137 Y HN 0.422 nan 8.280 nan 0.000 0.515 138 N N 8.505 127.100 118.700 -0.176 0.000 2.524 138 N HA 0.292 5.032 4.740 -0.000 0.000 0.261 138 N C -2.240 172.946 175.510 -0.541 0.000 0.998 138 N CA -2.111 50.731 53.050 -0.346 0.000 0.915 138 N CB 1.621 40.041 38.487 -0.113 0.000 1.187 138 N HN 0.362 nan 8.380 nan 0.000 0.507 139 P HA -0.092 nan 4.420 nan 0.000 0.234 139 P C -0.110 176.980 177.300 -0.351 0.000 1.162 139 P CA 1.057 63.815 63.100 -0.569 0.000 0.759 139 P CB 0.057 31.468 31.700 -0.482 0.000 0.813 140 N N -0.310 118.216 118.700 -0.291 0.000 2.325 140 N HA 0.058 4.798 4.740 -0.000 0.000 0.182 140 N C 1.278 176.624 175.510 -0.273 0.000 1.088 140 N CA 0.109 53.031 53.050 -0.213 0.000 0.879 140 N CB 0.126 38.555 38.487 -0.097 0.000 0.983 140 N HN 0.130 nan 8.380 nan 0.000 0.471 141 K N 0.507 120.723 120.400 -0.306 0.000 2.414 141 K HA 0.295 4.615 4.320 -0.000 0.000 0.204 141 K C -0.480 175.856 176.600 -0.440 0.000 1.026 141 K CA 0.103 56.247 56.287 -0.238 0.000 1.108 141 K CB 0.916 33.387 32.500 -0.047 0.000 0.855 141 K HN 0.091 nan 8.250 nan 0.000 0.517 142 I N 1.037 121.202 120.570 -0.676 0.000 2.406 142 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 142 I C -0.967 174.771 176.117 -0.633 0.000 0.999 142 I CA -0.911 60.100 61.300 -0.481 0.000 1.124 142 I CB 1.198 39.032 38.000 -0.278 0.000 1.289 142 I HN -0.182 nan 8.210 nan 0.000 0.441 143 F N 3.224 123.203 119.950 0.047 0.000 2.518 143 F HA 0.529 5.056 4.527 -0.000 0.000 0.323 143 F C 0.711 176.493 175.800 -0.030 0.000 1.129 143 F CA -0.871 57.160 58.000 0.051 0.000 0.920 143 F CB 1.989 41.093 39.000 0.173 0.000 1.160 143 F HN 0.393 nan 8.300 nan 0.000 0.440 144 G N 2.689 111.582 108.800 0.156 0.000 2.350 144 G HA2 0.455 4.415 3.960 -0.000 0.000 0.306 144 G HA3 0.455 4.415 3.960 -0.000 0.000 0.306 144 G C -0.632 174.201 174.900 -0.111 0.000 1.094 144 G CA -0.482 44.664 45.100 0.076 0.000 0.953 144 G HN 0.478 nan 8.290 nan 0.000 0.420 145 V N 3.283 123.029 119.914 -0.281 0.000 2.421 145 V HA 0.133 4.253 4.120 -0.000 0.000 0.271 145 V C 1.382 177.248 176.094 -0.380 0.000 1.031 145 V CA 0.778 62.769 62.300 -0.515 0.000 1.032 145 V CB 0.477 32.016 31.823 -0.474 0.000 1.009 145 V HN 0.904 nan 8.190 nan 0.000 0.477 146 T N -0.818 113.535 114.554 -0.336 0.000 3.129 146 T HA 0.001 4.351 4.350 -0.000 0.000 0.267 146 T C 1.448 176.022 174.700 -0.210 0.000 1.018 146 T CA 0.235 62.175 62.100 -0.267 0.000 0.903 146 T CB 0.134 68.924 68.868 -0.130 0.000 1.067 146 T HN 0.542 nan 8.240 nan 0.000 0.549 147 T N 2.536 116.962 114.554 -0.212 0.000 2.778 147 T HA -0.063 4.286 4.350 -0.000 0.000 0.269 147 T C 1.603 176.259 174.700 -0.073 0.000 1.050 147 T CA 1.117 63.157 62.100 -0.100 0.000 1.137 147 T CB -0.388 68.441 68.868 -0.066 0.000 0.860 147 T HN 0.281 nan 8.240 nan 0.000 0.468 148 L N 1.342 122.495 121.223 -0.117 0.000 2.201 148 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 148 L C 1.585 178.410 176.870 -0.076 0.000 1.105 148 L CA 1.613 56.406 54.840 -0.078 0.000 0.775 148 L CB -0.468 41.532 42.059 -0.098 0.000 0.913 148 L HN 0.055 nan 8.230 nan 0.000 0.440 149 D N -0.359 120.001 120.400 -0.066 0.000 2.149 149 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 149 D C 2.287 178.550 176.300 -0.062 0.000 0.972 149 D CA 1.116 55.092 54.000 -0.040 0.000 0.835 149 D CB 0.012 40.823 40.800 0.018 0.000 0.966 149 D HN 0.308 nan 8.370 nan 0.000 0.476 150 I N 0.867 121.413 120.570 -0.040 0.000 2.142 150 I HA -0.186 3.984 4.170 -0.000 0.000 0.240 150 I C 2.555 178.655 176.117 -0.028 0.000 1.078 150 I CA 0.690 61.979 61.300 -0.017 0.000 1.343 150 I CB -1.076 36.930 38.000 0.010 0.000 1.046 150 I HN -0.077 nan 8.210 nan 0.000 0.405 151 V N 1.155 121.057 119.914 -0.020 0.000 2.287 151 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 151 V C 2.744 178.758 176.094 -0.133 0.000 1.053 151 V CA 1.906 64.200 62.300 -0.010 0.000 1.027 151 V CB -0.732 31.134 31.823 0.072 0.000 0.646 151 V HN 0.363 nan 8.190 nan 0.000 0.447 152 R N -0.133 120.219 120.500 -0.247 0.000 2.096 152 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 152 R C 2.375 178.291 176.300 -0.641 0.000 1.127 152 R CA 1.478 57.227 56.100 -0.585 0.000 0.968 152 R CB -0.573 29.317 30.300 -0.684 0.000 0.861 152 R HN 0.551 nan 8.270 nan 0.000 0.440 153 A N 0.991 123.634 122.820 -0.295 0.000 1.929 153 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 153 A C 1.653 179.230 177.584 -0.011 0.000 1.176 153 A CA 1.420 53.396 52.037 -0.102 0.000 0.628 153 A CB -0.550 18.436 19.000 -0.025 0.000 0.816 153 A HN 0.400 nan 8.150 nan 0.000 0.444 154 N N 0.236 118.923 118.700 -0.022 0.000 2.120 154 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 154 N C 1.988 177.525 175.510 0.044 0.000 1.024 154 N CA 1.043 54.111 53.050 0.029 0.000 0.852 154 N CB -0.242 38.262 38.487 0.028 0.000 1.003 154 N HN 0.492 nan 8.380 nan 0.000 0.424 155 A N 1.031 123.845 122.820 -0.010 0.000 1.898 155 A HA -0.100 4.219 4.320 -0.000 0.000 0.216 155 A C 1.705 179.427 177.584 0.230 0.000 1.181 155 A CA 1.100 53.166 52.037 0.048 0.000 0.620 155 A CB -0.582 18.393 19.000 -0.043 0.000 0.819 155 A HN 0.160 nan 8.150 nan 0.000 0.442 156 F N -0.167 119.797 119.950 0.024 0.000 2.113 156 F HA -0.073 4.454 4.527 -0.000 0.000 0.297 156 F C 2.601 178.435 175.800 0.057 0.000 1.103 156 F CA 0.641 58.656 58.000 0.026 0.000 1.248 156 F CB -1.238 37.765 39.000 0.005 0.000 0.999 156 F HN 0.023 nan 8.300 nan 0.000 0.475 157 V N 0.216 120.294 119.914 0.274 0.000 2.332 157 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 157 V C 2.621 178.850 176.094 0.225 0.000 1.055 157 V CA 1.872 64.328 62.300 0.261 0.000 1.038 157 V CB -1.331 30.629 31.823 0.228 0.000 0.651 157 V HN 0.322 nan 8.190 nan 0.000 0.450 158 A N -0.624 122.294 122.820 0.163 0.000 1.968 158 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 158 A C 2.303 179.952 177.584 0.108 0.000 1.169 158 A CA 1.587 53.695 52.037 0.118 0.000 0.638 158 A CB -0.422 18.630 19.000 0.086 0.000 0.812 158 A HN 0.640 nan 8.150 nan 0.000 0.446 159 E N 0.197 120.472 120.200 0.125 0.000 2.031 159 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 159 E C 1.955 178.608 176.600 0.089 0.000 0.994 159 E CA 1.295 57.753 56.400 0.096 0.000 0.800 159 E CB -0.290 29.473 29.700 0.105 0.000 0.752 159 E HN 0.571 nan 8.360 nan 0.000 0.447 160 L N 0.371 121.669 121.223 0.126 0.000 2.042 160 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 160 L C 2.084 179.025 176.870 0.120 0.000 1.076 160 L CA 1.283 56.212 54.840 0.148 0.000 0.749 160 L CB -0.081 42.140 42.059 0.271 0.000 0.893 160 L HN 0.012 nan 8.230 nan 0.000 0.432 161 K N 0.076 120.542 120.400 0.109 0.000 2.446 161 K HA 0.214 4.534 4.320 -0.000 0.000 0.203 161 K C 0.771 177.381 176.600 0.015 0.000 1.027 161 K CA 0.540 56.840 56.287 0.021 0.000 1.166 161 K CB 0.106 32.601 32.500 -0.009 0.000 0.869 161 K HN 0.269 nan 8.250 nan 0.000 0.504 162 G N 2.084 110.903 108.800 0.033 0.000 2.395 162 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.300 162 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.300 162 G C -0.093 174.820 174.900 0.022 0.000 0.998 162 G CA 0.372 45.486 45.100 0.024 0.000 1.046 162 G HN 0.259 nan 8.290 nan 0.000 0.513 163 L N -0.940 120.303 121.223 0.034 0.000 2.322 163 L HA 0.552 4.892 4.340 -0.000 0.000 0.269 163 L C 0.349 177.240 176.870 0.034 0.000 1.012 163 L CA -1.313 53.546 54.840 0.031 0.000 0.815 163 L CB 1.338 43.421 42.059 0.039 0.000 1.295 163 L HN 0.179 nan 8.230 nan 0.000 0.438 164 D N 2.285 122.702 120.400 0.029 0.000 2.358 164 D HA 0.087 4.727 4.640 -0.000 0.000 0.258 164 D C -1.536 174.785 176.300 0.035 0.000 1.223 164 D CA -1.533 52.484 54.000 0.028 0.000 0.886 164 D CB 1.108 41.922 40.800 0.023 0.000 1.120 164 D HN 0.199 nan 8.370 nan 0.000 0.482 165 P HA -0.130 nan 4.420 nan 0.000 0.222 165 P C 0.850 178.175 177.300 0.041 0.000 1.147 165 P CA 0.656 63.781 63.100 0.040 0.000 0.790 165 P CB 0.096 31.815 31.700 0.031 0.000 0.780 166 A N 0.129 122.972 122.820 0.037 0.000 2.172 166 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 166 A C 2.159 179.769 177.584 0.043 0.000 1.154 166 A CA 0.778 52.842 52.037 0.045 0.000 0.701 166 A CB -0.848 18.177 19.000 0.041 0.000 0.789 166 A HN 0.141 nan 8.150 nan 0.000 0.465 167 R N -1.184 119.341 120.500 0.040 0.000 2.334 167 R HA 0.218 4.557 4.340 -0.000 0.000 0.212 167 R C -0.391 175.935 176.300 0.044 0.000 0.897 167 R CA -0.063 56.060 56.100 0.038 0.000 1.056 167 R CB 0.498 30.817 30.300 0.032 0.000 1.046 167 R HN 0.300 nan 8.270 nan 0.000 0.513 168 V N 0.260 120.204 119.914 0.051 0.000 2.644 168 V HA 0.283 4.403 4.120 -0.000 0.000 0.295 168 V C 0.050 176.179 176.094 0.059 0.000 1.053 168 V CA -0.355 61.981 62.300 0.060 0.000 0.987 168 V CB 1.749 33.615 31.823 0.072 0.000 1.006 168 V HN -0.029 nan 8.190 nan 0.000 0.472 169 S N 2.695 118.432 115.700 0.062 0.000 2.737 169 S HA 0.469 4.939 4.470 -0.000 0.000 0.269 169 S C -1.117 173.520 174.600 0.062 0.000 1.150 169 S CA -0.444 57.790 58.200 0.058 0.000 1.077 169 S CB 1.295 64.526 63.200 0.051 0.000 1.075 169 S HN 0.975 nan 8.310 nan 0.000 0.476 170 V N 5.449 125.399 119.914 0.060 0.000 2.417 170 V HA 0.850 4.970 4.120 -0.000 0.000 0.291 170 V C -2.623 173.502 176.094 0.052 0.000 1.024 170 V CA -2.272 60.066 62.300 0.063 0.000 0.861 170 V CB 1.645 33.511 31.823 0.072 0.000 0.985 170 V HN 0.675 nan 8.190 nan 0.000 0.436 171 P HA 0.308 nan 4.420 nan 0.000 0.276 171 P C -0.889 176.436 177.300 0.042 0.000 1.230 171 P CA -0.025 63.106 63.100 0.051 0.000 0.776 171 P CB 1.560 33.295 31.700 0.059 0.000 0.888 172 V N 4.926 124.858 119.914 0.029 0.000 2.588 172 V HA 0.442 4.561 4.120 -0.000 0.000 0.304 172 V C 0.654 176.747 176.094 -0.002 0.000 1.042 172 V CA -0.647 61.659 62.300 0.010 0.000 0.877 172 V CB 1.554 33.376 31.823 -0.001 0.000 0.996 172 V HN 0.514 nan 8.190 nan 0.000 0.425 173 I N 1.452 122.007 120.570 -0.025 0.000 3.237 173 I HA 1.081 5.251 4.170 -0.000 0.000 0.308 173 I C 0.791 176.748 176.117 -0.266 0.000 1.093 173 I CA -0.047 61.197 61.300 -0.094 0.000 1.001 173 I CB 2.007 40.026 38.000 0.031 0.000 1.245 173 I HN 0.884 nan 8.210 nan 0.000 0.485 174 G N 0.784 109.141 108.800 -0.739 0.000 3.035 174 G HA2 0.235 4.195 3.960 -0.000 0.000 0.242 174 G HA3 0.235 4.195 3.960 -0.000 0.000 0.242 174 G C -0.051 174.598 174.900 -0.417 0.000 1.524 174 G CA -0.081 44.497 45.100 -0.870 0.000 1.038 174 G HN 1.621 nan 8.290 nan 0.000 0.561 175 G N -1.731 106.955 108.800 -0.190 0.000 2.870 175 G HA2 0.603 4.562 3.960 -0.000 0.000 0.299 175 G HA3 0.603 4.562 3.960 -0.000 0.000 0.299 175 G C -1.422 173.393 174.900 -0.142 0.000 1.324 175 G CA 0.465 45.450 45.100 -0.191 0.000 0.808 175 G HN 1.413 nan 8.290 nan 0.000 0.535 176 H N -0.478 118.393 119.070 -0.332 0.000 2.539 176 H HA 0.708 5.264 4.556 -0.000 0.000 0.247 176 H C -0.335 174.878 175.328 -0.192 0.000 1.363 176 H CA 0.176 56.088 56.048 -0.226 0.000 1.371 176 H CB 0.269 29.896 29.762 -0.225 0.000 1.438 176 H HN 0.813 nan 8.280 nan 0.000 0.523 177 A N 3.165 125.783 122.820 -0.337 0.000 2.508 177 A HA 0.518 4.837 4.320 -0.000 0.000 0.297 177 A C 0.935 178.400 177.584 -0.200 0.000 1.036 177 A CA -0.136 51.724 52.037 -0.295 0.000 0.957 177 A CB -0.095 18.786 19.000 -0.197 0.000 1.428 177 A HN 1.148 nan 8.150 nan 0.000 0.393 178 G N 2.603 111.292 108.800 -0.184 0.000 2.690 178 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.334 178 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.334 178 G C 1.176 176.022 174.900 -0.091 0.000 1.250 178 G CA 1.218 46.250 45.100 -0.113 0.000 0.994 178 G HN 1.062 nan 8.290 nan 0.000 0.549 179 K N 1.247 121.605 120.400 -0.069 0.000 2.439 179 K HA 0.070 4.390 4.320 -0.000 0.000 0.197 179 K C 2.705 179.270 176.600 -0.058 0.000 1.041 179 K CA 1.525 57.778 56.287 -0.056 0.000 0.970 179 K CB -0.169 32.307 32.500 -0.040 0.000 0.773 179 K HN 0.656 nan 8.250 nan 0.000 0.479 180 T N -1.585 112.925 114.554 -0.073 0.000 3.113 180 T HA 0.109 4.459 4.350 -0.000 0.000 0.256 180 T C 0.736 175.378 174.700 -0.096 0.000 1.131 180 T CA -0.017 62.040 62.100 -0.071 0.000 1.074 180 T CB -0.163 68.657 68.868 -0.079 0.000 0.944 180 T HN -0.021 nan 8.240 nan 0.000 0.516 181 I N 3.192 123.705 120.570 -0.094 0.000 2.329 181 I HA 0.216 4.386 4.170 -0.000 0.000 0.295 181 I C -0.453 175.626 176.117 -0.063 0.000 1.109 181 I CA -0.566 60.689 61.300 -0.075 0.000 1.297 181 I CB 0.371 38.331 38.000 -0.067 0.000 1.433 181 I HN 0.158 nan 8.210 nan 0.000 0.509 182 I N 9.179 129.711 120.570 -0.064 0.000 2.337 182 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 182 I C -2.366 173.734 176.117 -0.028 0.000 1.041 182 I CA -3.059 58.208 61.300 -0.055 0.000 1.199 182 I CB 0.553 38.530 38.000 -0.038 0.000 1.370 182 I HN 0.180 nan 8.210 nan 0.000 0.470 183 P HA 0.276 nan 4.420 nan 0.000 0.282 183 P C -0.194 177.125 177.300 0.031 0.000 1.262 183 P CA -0.323 62.786 63.100 0.015 0.000 0.773 183 P CB 0.733 32.449 31.700 0.025 0.000 0.879 184 L N 4.745 125.996 121.223 0.046 0.000 2.466 184 L HA 0.163 4.503 4.340 -0.000 0.000 0.248 184 L C 1.261 178.182 176.870 0.084 0.000 1.240 184 L CA -0.446 54.433 54.840 0.065 0.000 1.180 184 L CB -0.216 41.882 42.059 0.065 0.000 1.413 184 L HN 0.382 nan 8.230 nan 0.000 0.406 185 I N 0.480 121.108 120.570 0.097 0.000 2.454 185 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 185 I C 2.659 178.861 176.117 0.142 0.000 1.156 185 I CA 1.458 62.829 61.300 0.119 0.000 1.433 185 I CB -0.842 37.215 38.000 0.095 0.000 1.082 185 I HN 0.603 nan 8.210 nan 0.000 0.432 186 S N 0.617 116.397 115.700 0.133 0.000 2.442 186 S HA -0.182 4.288 4.470 -0.000 0.000 0.236 186 S C 1.535 176.194 174.600 0.098 0.000 1.007 186 S CA 0.756 59.029 58.200 0.121 0.000 0.965 186 S CB -0.424 62.844 63.200 0.114 0.000 0.773 186 S HN 0.600 nan 8.310 nan 0.000 0.504 187 Q N 0.242 120.096 119.800 0.091 0.000 2.212 187 Q HA 0.291 4.631 4.340 -0.000 0.000 0.213 187 Q C 0.042 176.088 176.000 0.077 0.000 0.874 187 Q CA -0.447 55.401 55.803 0.076 0.000 0.965 187 Q CB 0.216 28.995 28.738 0.069 0.000 1.074 187 Q HN 0.634 nan 8.270 nan 0.000 0.473 188 C N 1.237 120.592 119.300 0.093 0.000 2.644 188 C HA 0.282 4.742 4.460 -0.000 0.000 0.417 188 C C 0.578 175.614 174.990 0.076 0.000 1.304 188 C CA 0.179 59.253 59.018 0.093 0.000 2.035 188 C CB 0.326 28.142 27.740 0.127 0.000 2.673 188 C HN 0.262 nan 8.230 nan 0.000 0.602 189 T N 8.329 122.923 114.554 0.067 0.000 2.771 189 T HA 0.471 4.821 4.350 -0.000 0.000 0.281 189 T C -2.304 172.429 174.700 0.055 0.000 0.982 189 T CA -0.395 61.738 62.100 0.054 0.000 0.978 189 T CB 1.492 70.388 68.868 0.046 0.000 0.930 189 T HN 0.699 nan 8.240 nan 0.000 0.447 190 P HA 0.135 nan 4.420 nan 0.000 0.277 190 P C 0.933 178.258 177.300 0.041 0.000 1.276 190 P CA -0.554 62.569 63.100 0.037 0.000 0.788 190 P CB 0.918 32.633 31.700 0.025 0.000 1.114 191 K N 0.399 120.817 120.400 0.030 0.000 2.248 191 K HA -0.311 4.009 4.320 -0.000 0.000 0.216 191 K C 0.468 177.092 176.600 0.039 0.000 0.902 191 K CA 2.510 58.815 56.287 0.029 0.000 0.975 191 K CB -2.414 30.090 32.500 0.007 0.000 1.016 191 K HN 0.413 nan 8.250 nan 0.000 0.508 192 V N -0.276 119.640 119.914 0.003 0.000 4.079 192 V HA -0.155 3.964 4.120 -0.000 0.000 0.492 192 V C -1.173 174.894 176.094 -0.045 0.000 0.683 192 V CA 1.193 63.462 62.300 -0.051 0.000 1.948 192 V CB -0.963 30.939 31.823 0.132 0.000 2.331 192 V HN 0.525 nan 8.190 nan 0.000 0.505 193 D N 6.208 126.488 120.400 -0.200 0.000 2.280 193 D HA 0.669 5.309 4.640 -0.000 0.000 0.236 193 D C -0.439 175.684 176.300 -0.295 0.000 1.082 193 D CA -0.008 53.913 54.000 -0.131 0.000 0.834 193 D CB 1.450 42.193 40.800 -0.095 0.000 1.100 193 D HN 0.575 nan 8.370 nan 0.000 0.486 194 F N 1.831 121.785 119.950 0.007 0.000 2.540 194 F HA 0.326 4.853 4.527 -0.000 0.000 0.317 194 F C -1.821 173.966 175.800 -0.021 0.000 1.104 194 F CA -1.945 56.053 58.000 -0.003 0.000 0.913 194 F CB 1.459 40.462 39.000 0.005 0.000 1.170 194 F HN 0.052 nan 8.300 nan 0.000 0.450 195 P HA 0.051 nan 4.420 nan 0.000 0.267 195 P C 0.583 177.905 177.300 0.037 0.000 1.200 195 P CA -0.174 62.971 63.100 0.075 0.000 0.772 195 P CB 0.727 32.461 31.700 0.056 0.000 0.855 196 Q N 1.909 121.683 119.800 -0.042 0.000 2.152 196 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 196 Q C 1.408 177.317 176.000 -0.152 0.000 0.985 196 Q CA 2.032 57.744 55.803 -0.152 0.000 0.863 196 Q CB -0.365 28.269 28.738 -0.174 0.000 0.904 196 Q HN 0.649 nan 8.270 nan 0.000 0.422 197 D N -0.966 119.387 120.400 -0.079 0.000 2.097 197 D HA -0.208 4.431 4.640 -0.000 0.000 0.195 197 D C 1.688 177.960 176.300 -0.047 0.000 0.989 197 D CA 0.867 54.832 54.000 -0.059 0.000 0.827 197 D CB -0.339 40.443 40.800 -0.030 0.000 0.966 197 D HN 0.140 nan 8.370 nan 0.000 0.456 198 Q N 0.101 119.894 119.800 -0.011 0.000 2.167 198 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 198 Q C 2.369 178.309 176.000 -0.101 0.000 0.970 198 Q CA 0.328 56.132 55.803 0.001 0.000 0.855 198 Q CB -0.229 28.586 28.738 0.127 0.000 0.911 198 Q HN 0.280 nan 8.270 nan 0.000 0.438 199 L N 0.351 121.506 121.223 -0.114 0.000 2.017 199 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 199 L C 2.246 179.044 176.870 -0.120 0.000 1.073 199 L CA 1.751 56.473 54.840 -0.197 0.000 0.745 199 L CB -0.784 41.182 42.059 -0.156 0.000 0.894 199 L HN 0.016 nan 8.230 nan 0.000 0.432 200 S N -1.329 114.306 115.700 -0.109 0.000 2.382 200 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 200 S C 1.906 176.514 174.600 0.013 0.000 1.027 200 S CA 1.602 59.803 58.200 0.001 0.000 0.991 200 S CB -0.538 62.647 63.200 -0.025 0.000 0.823 200 S HN 0.785 nan 8.310 nan 0.000 0.469 201 T N 0.481 115.013 114.554 -0.037 0.000 2.904 201 T HA 0.121 4.471 4.350 -0.000 0.000 0.267 201 T C 1.731 176.397 174.700 -0.057 0.000 1.059 201 T CA 0.493 62.569 62.100 -0.040 0.000 1.137 201 T CB -0.394 68.442 68.868 -0.053 0.000 0.879 201 T HN 0.240 nan 8.240 nan 0.000 0.467 202 L N 0.877 122.042 121.223 -0.096 0.000 2.027 202 L HA -0.089 4.250 4.340 -0.000 0.000 0.206 202 L C 2.896 179.765 176.870 -0.002 0.000 1.074 202 L CA 1.926 56.705 54.840 -0.103 0.000 0.745 202 L CB -0.940 40.965 42.059 -0.257 0.000 0.898 202 L HN 0.366 nan 8.230 nan 0.000 0.433 203 T N -0.637 113.931 114.554 0.024 0.000 2.720 203 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 203 T C 1.637 176.371 174.700 0.057 0.000 1.037 203 T CA 1.311 63.453 62.100 0.070 0.000 1.144 203 T CB -0.624 68.338 68.868 0.156 0.000 0.864 203 T HN 0.593 nan 8.240 nan 0.000 0.444 204 G N 1.040 109.868 108.800 0.046 0.000 2.421 204 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.216 204 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.216 204 G C 1.565 176.487 174.900 0.036 0.000 1.171 204 G CA 0.670 45.789 45.100 0.031 0.000 0.775 204 G HN 0.409 nan 8.290 nan 0.000 0.543 205 R N -0.027 120.493 120.500 0.033 0.000 2.105 205 R HA 0.004 4.344 4.340 -0.000 0.000 0.239 205 R C 2.543 178.995 176.300 0.254 0.000 1.135 205 R CA 1.230 57.362 56.100 0.054 0.000 0.967 205 R CB -0.291 29.938 30.300 -0.119 0.000 0.861 205 R HN 0.448 nan 8.270 nan 0.000 0.442 206 I N 0.358 121.082 120.570 0.256 0.000 2.233 206 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 206 I C 2.416 178.585 176.117 0.087 0.000 1.093 206 I CA 1.279 62.704 61.300 0.208 0.000 1.380 206 I CB -0.308 37.767 38.000 0.124 0.000 1.067 206 I HN 0.272 nan 8.210 nan 0.000 0.413 207 Q N 0.254 120.081 119.800 0.045 0.000 2.124 207 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 207 Q C 1.871 177.859 176.000 -0.019 0.000 0.977 207 Q CA 1.461 57.259 55.803 -0.009 0.000 0.850 207 Q CB -0.020 28.706 28.738 -0.018 0.000 0.901 207 Q HN 0.302 nan 8.270 nan 0.000 0.429 208 E N -0.187 120.023 120.200 0.016 0.000 2.447 208 E HA 0.077 4.427 4.350 -0.000 0.000 0.195 208 E C 1.526 178.145 176.600 0.031 0.000 1.028 208 E CA 0.527 56.932 56.400 0.008 0.000 0.876 208 E CB -0.005 29.702 29.700 0.012 0.000 0.885 208 E HN 0.341 nan 8.360 nan 0.000 0.500 209 A N 0.277 123.146 122.820 0.083 0.000 1.971 209 A HA -0.220 4.100 4.320 -0.000 0.000 0.222 209 A C 2.328 179.952 177.584 0.067 0.000 1.182 209 A CA 2.008 54.118 52.037 0.121 0.000 0.649 209 A CB -1.242 17.856 19.000 0.164 0.000 0.818 209 A HN 0.382 nan 8.150 nan 0.000 0.458 210 G N -1.942 106.877 108.800 0.031 0.000 2.422 210 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.218 210 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.218 210 G C 1.506 176.412 174.900 0.011 0.000 1.140 210 G CA 1.517 46.631 45.100 0.024 0.000 0.775 210 G HN 0.455 nan 8.290 nan 0.000 0.545 211 T N 0.878 115.431 114.554 -0.002 0.000 2.857 211 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 211 T C 2.248 176.953 174.700 0.007 0.000 1.048 211 T CA 1.145 63.242 62.100 -0.004 0.000 1.139 211 T CB -0.050 68.808 68.868 -0.016 0.000 0.874 211 T HN 0.129 nan 8.240 nan 0.000 0.455 212 E N 0.988 121.200 120.200 0.020 0.000 2.110 212 E HA -0.053 4.296 4.350 -0.000 0.000 0.193 212 E C 2.370 178.986 176.600 0.026 0.000 0.988 212 E CA 0.581 56.995 56.400 0.024 0.000 0.804 212 E CB -0.633 29.090 29.700 0.038 0.000 0.745 212 E HN 0.320 nan 8.360 nan 0.000 0.458 213 V N 0.388 120.321 119.914 0.032 0.000 2.453 213 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 213 V C 2.446 178.549 176.094 0.015 0.000 1.048 213 V CA 0.919 63.235 62.300 0.027 0.000 1.049 213 V CB -0.367 31.475 31.823 0.031 0.000 0.672 213 V HN 0.064 nan 8.190 nan 0.000 0.457 214 V N 0.048 119.969 119.914 0.011 0.000 2.343 214 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 214 V C 2.461 178.557 176.094 0.003 0.000 1.051 214 V CA 2.106 64.409 62.300 0.005 0.000 1.036 214 V CB -0.646 31.178 31.823 0.001 0.000 0.654 214 V HN 0.554 nan 8.190 nan 0.000 0.451 215 K N 0.334 120.737 120.400 0.004 0.000 2.002 215 K HA -0.139 4.180 4.320 -0.000 0.000 0.209 215 K C 2.322 178.924 176.600 0.003 0.000 1.048 215 K CA 1.578 57.866 56.287 0.002 0.000 0.930 215 K CB -0.541 31.959 32.500 0.002 0.000 0.714 215 K HN 0.450 nan 8.250 nan 0.000 0.438 216 A N 1.874 124.698 122.820 0.006 0.000 1.978 216 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 216 A C 1.821 179.408 177.584 0.005 0.000 1.170 216 A CA 1.549 53.590 52.037 0.006 0.000 0.636 216 A CB -0.309 18.697 19.000 0.011 0.000 0.810 216 A HN 0.196 nan 8.150 nan 0.000 0.448 217 K N -1.142 119.261 120.400 0.005 0.000 2.365 217 K HA 0.213 4.533 4.320 -0.000 0.000 0.199 217 K C 0.810 177.411 176.600 0.001 0.000 1.045 217 K CA 0.562 56.851 56.287 0.003 0.000 0.962 217 K CB -0.337 32.165 32.500 0.003 0.000 0.759 217 K HN 0.663 nan 8.250 nan 0.000 0.469 218 A N 0.827 123.647 122.820 0.000 0.000 2.415 218 A HA -0.190 4.130 4.320 -0.000 0.000 0.292 218 A C 1.029 178.612 177.584 -0.001 0.000 1.452 218 A CA 1.085 53.121 52.037 -0.001 0.000 0.750 218 A CB -2.161 16.839 19.000 -0.001 0.000 1.099 218 A HN 0.662 nan 8.150 nan 0.000 0.391 219 G N -2.137 106.662 108.800 -0.002 0.000 2.234 219 G HA2 0.144 4.104 3.960 -0.000 0.000 0.235 219 G HA3 0.144 4.104 3.960 -0.000 0.000 0.235 219 G C 1.095 175.994 174.900 -0.003 0.000 0.997 219 G CA 1.035 46.133 45.100 -0.002 0.000 0.623 219 G HN 2.386 nan 8.290 nan 0.000 0.514 220 A N 0.427 123.245 122.820 -0.003 0.000 2.411 220 A HA 0.712 5.032 4.320 -0.000 0.000 0.251 220 A C 1.673 179.254 177.584 -0.004 0.000 1.317 220 A CA 1.535 53.570 52.037 -0.004 0.000 0.904 220 A CB -0.663 18.334 19.000 -0.005 0.000 0.993 220 A HN 2.532 nan 8.150 nan 0.000 0.504 221 G N -1.015 107.783 108.800 -0.003 0.000 2.373 221 G HA2 0.281 4.241 3.960 -0.000 0.000 0.634 221 G HA3 0.281 4.241 3.960 -0.000 0.000 0.634 221 G C -0.088 174.811 174.900 -0.001 0.000 1.267 221 G CA -0.148 44.950 45.100 -0.003 0.000 1.008 221 G HN 1.424 nan 8.290 nan 0.000 0.497 222 S N -0.795 114.905 115.700 -0.000 0.000 2.855 222 S HA 0.892 5.362 4.470 -0.000 0.000 0.308 222 S C 0.719 175.322 174.600 0.005 0.000 1.077 222 S CA 0.506 58.708 58.200 0.004 0.000 0.896 222 S CB 1.082 64.285 63.200 0.004 0.000 1.339 222 S HN 2.513 nan 8.310 nan 0.000 0.602 223 A N 1.125 123.951 122.820 0.010 0.000 2.553 223 A HA 0.420 4.740 4.320 -0.000 0.000 0.258 223 A C 1.133 178.719 177.584 0.004 0.000 1.069 223 A CA 0.502 52.545 52.037 0.009 0.000 0.767 223 A CB -0.995 18.013 19.000 0.012 0.000 0.997 223 A HN 1.088 nan 8.150 nan 0.000 0.512 224 T N 0.440 114.997 114.554 0.005 0.000 3.125 224 T HA 0.132 4.482 4.350 -0.000 0.000 0.252 224 T C 1.589 176.297 174.700 0.013 0.000 0.981 224 T CA 0.556 62.658 62.100 0.004 0.000 1.069 224 T CB -0.421 68.447 68.868 0.000 0.000 1.091 224 T HN 0.319 nan 8.240 nan 0.000 0.460 225 L N 2.418 123.652 121.223 0.018 0.000 2.095 225 L HA 0.052 4.392 4.340 -0.000 0.000 0.204 225 L C 3.096 180.000 176.870 0.057 0.000 1.080 225 L CA 1.540 56.400 54.840 0.033 0.000 0.759 225 L CB -0.662 41.411 42.059 0.022 0.000 0.914 225 L HN 0.444 nan 8.230 nan 0.000 0.439 226 S N -0.638 115.085 115.700 0.040 0.000 2.428 226 S HA -0.179 4.291 4.470 -0.000 0.000 0.230 226 S C 1.895 176.549 174.600 0.089 0.000 1.014 226 S CA 0.870 59.104 58.200 0.056 0.000 0.957 226 S CB -0.305 62.899 63.200 0.007 0.000 0.784 226 S HN 0.251 nan 8.310 nan 0.000 0.499 227 M N 2.724 122.347 119.600 0.038 0.000 2.200 227 M HA 0.326 4.806 4.480 -0.000 0.000 0.265 227 M C 2.172 178.473 176.300 0.003 0.000 1.066 227 M CA 1.150 56.453 55.300 0.005 0.000 1.127 227 M CB -1.128 31.461 32.600 -0.018 0.000 1.379 227 M HN 0.356 nan 8.290 nan 0.000 0.420 228 A N -0.837 121.996 122.820 0.021 0.000 1.877 228 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 228 A C 2.172 179.763 177.584 0.012 0.000 1.186 228 A CA 1.907 53.949 52.037 0.008 0.000 0.620 228 A CB -1.478 17.539 19.000 0.029 0.000 0.822 228 A HN 0.676 nan 8.150 nan 0.000 0.443 229 Y N 0.693 120.978 120.300 -0.026 0.000 2.081 229 Y HA -0.212 4.338 4.550 -0.000 0.000 0.280 229 Y C 2.670 178.548 175.900 -0.038 0.000 1.163 229 Y CA 1.895 59.985 58.100 -0.016 0.000 1.135 229 Y CB -0.617 37.839 38.460 -0.005 0.000 0.970 229 Y HN 0.304 nan 8.280 nan 0.000 0.498 230 A N -0.050 122.774 122.820 0.007 0.000 1.898 230 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 230 A C 2.446 179.942 177.584 -0.146 0.000 1.181 230 A CA 1.645 53.638 52.037 -0.072 0.000 0.620 230 A CB -1.674 17.335 19.000 0.014 0.000 0.819 230 A HN 0.624 nan 8.150 nan 0.000 0.442 231 G N -0.792 107.928 108.800 -0.134 0.000 2.422 231 G HA2 0.094 4.054 3.960 -0.000 0.000 0.218 231 G HA3 0.094 4.054 3.960 -0.000 0.000 0.218 231 G C 1.621 176.388 174.900 -0.221 0.000 1.140 231 G CA 1.190 46.211 45.100 -0.133 0.000 0.775 231 G HN 0.753 nan 8.290 nan 0.000 0.545 232 A N 0.803 123.411 122.820 -0.353 0.000 1.968 232 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 232 A C 2.263 179.296 177.584 -0.920 0.000 1.169 232 A CA 1.587 53.202 52.037 -0.705 0.000 0.638 232 A CB -0.357 18.322 19.000 -0.535 0.000 0.812 232 A HN 0.392 nan 8.150 nan 0.000 0.446 233 R N -1.488 118.693 120.500 -0.531 0.000 2.073 233 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 233 R C 1.915 178.089 176.300 -0.211 0.000 1.134 233 R CA 1.943 57.849 56.100 -0.322 0.000 0.952 233 R CB -0.545 29.550 30.300 -0.341 0.000 0.850 233 R HN 0.407 nan 8.270 nan 0.000 0.433 234 F N 0.932 120.698 119.950 -0.306 0.000 2.102 234 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 234 F C 1.959 177.589 175.800 -0.282 0.000 1.105 234 F CA 1.483 59.333 58.000 -0.251 0.000 1.239 234 F CB -0.247 38.620 39.000 -0.221 0.000 0.991 234 F HN -0.160 nan 8.300 nan 0.000 0.474 235 V N -0.068 119.661 119.914 -0.308 0.000 2.407 235 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 235 V C 2.228 178.150 176.094 -0.286 0.000 1.055 235 V CA 1.695 63.790 62.300 -0.341 0.000 1.049 235 V CB -0.891 30.753 31.823 -0.298 0.000 0.662 235 V HN 0.249 nan 8.190 nan 0.000 0.455 236 F N 0.481 120.329 119.950 -0.170 0.000 2.206 236 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 236 F C 2.654 178.337 175.800 -0.194 0.000 1.090 236 F CA 1.022 58.930 58.000 -0.153 0.000 1.323 236 F CB -1.401 37.527 39.000 -0.120 0.000 1.028 236 F HN 0.048 nan 8.300 nan 0.000 0.492 237 S N 0.538 116.173 115.700 -0.108 0.000 2.356 237 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 237 S C 2.080 176.516 174.600 -0.274 0.000 1.032 237 S CA 1.098 59.187 58.200 -0.185 0.000 1.005 237 S CB -0.672 62.376 63.200 -0.254 0.000 0.867 237 S HN 0.257 nan 8.310 nan 0.000 0.449 238 L N 1.890 122.831 121.223 -0.471 0.000 1.976 238 L HA -0.049 4.290 4.340 -0.000 0.000 0.209 238 L C 2.258 178.997 176.870 -0.218 0.000 1.071 238 L CA 1.692 56.259 54.840 -0.455 0.000 0.746 238 L CB -0.904 40.749 42.059 -0.675 0.000 0.890 238 L HN 0.134 nan 8.230 nan 0.000 0.432 239 V N -0.027 119.809 119.914 -0.129 0.000 2.392 239 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 239 V C 2.334 178.405 176.094 -0.038 0.000 1.059 239 V CA 1.915 64.189 62.300 -0.044 0.000 1.051 239 V CB -0.804 31.037 31.823 0.031 0.000 0.658 239 V HN 0.488 nan 8.190 nan 0.000 0.455 240 D N 0.391 120.766 120.400 -0.042 0.000 2.087 240 D HA -0.166 4.473 4.640 -0.000 0.000 0.192 240 D C 2.257 178.528 176.300 -0.049 0.000 0.993 240 D CA 1.885 55.861 54.000 -0.041 0.000 0.828 240 D CB -0.426 40.349 40.800 -0.041 0.000 0.968 240 D HN 0.421 nan 8.370 nan 0.000 0.448 241 A N 0.384 123.161 122.820 -0.072 0.000 1.940 241 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 241 A C 2.317 179.875 177.584 -0.045 0.000 1.176 241 A CA 1.619 53.618 52.037 -0.063 0.000 0.631 241 A CB -0.602 18.344 19.000 -0.090 0.000 0.814 241 A HN 0.206 nan 8.150 nan 0.000 0.446 242 M N -0.563 119.008 119.600 -0.048 0.000 2.159 242 M HA -0.163 4.316 4.480 -0.000 0.000 0.263 242 M C 1.449 177.740 176.300 -0.016 0.000 1.063 242 M CA 1.548 56.833 55.300 -0.025 0.000 1.110 242 M CB -0.425 32.162 32.600 -0.022 0.000 1.374 242 M HN 0.515 nan 8.290 nan 0.000 0.411 243 N N -0.677 118.011 118.700 -0.020 0.000 2.521 243 N HA 0.039 4.779 4.740 -0.000 0.000 0.188 243 N C 0.785 176.286 175.510 -0.016 0.000 1.146 243 N CA 0.406 53.447 53.050 -0.015 0.000 0.893 243 N CB 0.269 38.746 38.487 -0.018 0.000 0.975 243 N HN 0.552 nan 8.380 nan 0.000 0.451 244 G N 1.586 110.376 108.800 -0.017 0.000 2.184 244 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.206 244 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.206 244 G C 0.016 174.906 174.900 -0.016 0.000 0.995 244 G CA -0.465 44.627 45.100 -0.014 0.000 0.651 244 G HN 0.309 nan 8.290 nan 0.000 0.511 245 K N 1.236 121.623 120.400 -0.021 0.000 2.368 245 K HA 0.437 4.756 4.320 -0.000 0.000 0.282 245 K C 0.385 176.974 176.600 -0.019 0.000 1.035 245 K CA -0.115 56.160 56.287 -0.020 0.000 0.973 245 K CB 0.330 32.815 32.500 -0.025 0.000 0.957 245 K HN 0.417 nan 8.250 nan 0.000 0.474 246 E N 1.537 121.730 120.200 -0.013 0.000 2.283 246 E HA 0.262 4.612 4.350 -0.000 0.000 0.267 246 E C 0.581 177.176 176.600 -0.009 0.000 1.045 246 E CA 0.185 56.579 56.400 -0.010 0.000 0.884 246 E CB 1.189 30.886 29.700 -0.005 0.000 1.106 246 E HN 0.881 nan 8.360 nan 0.000 0.408 247 G N 0.662 109.458 108.800 -0.006 0.000 2.179 247 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 247 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 247 G C 0.269 175.165 174.900 -0.007 0.000 0.977 247 G CA 0.089 45.187 45.100 -0.002 0.000 0.641 247 G HN 0.391 nan 8.290 nan 0.000 0.533 248 V N 1.966 121.868 119.914 -0.019 0.000 2.409 248 V HA 0.378 4.498 4.120 -0.000 0.000 0.270 248 V C 0.885 176.963 176.094 -0.027 0.000 1.019 248 V CA 0.467 62.747 62.300 -0.034 0.000 1.066 248 V CB 0.804 32.590 31.823 -0.062 0.000 1.021 248 V HN 0.875 nan 8.190 nan 0.000 0.476 249 V N 2.944 122.852 119.914 -0.011 0.000 2.540 249 V HA 0.774 4.894 4.120 -0.000 0.000 0.302 249 V C -0.420 175.687 176.094 0.021 0.000 1.035 249 V CA -0.686 61.620 62.300 0.011 0.000 0.873 249 V CB 2.022 33.861 31.823 0.027 0.000 0.992 249 V HN 0.707 nan 8.190 nan 0.000 0.428 250 E N 1.663 121.891 120.200 0.046 0.000 2.356 250 E HA 0.438 4.788 4.350 -0.000 0.000 0.275 250 E C -1.495 175.192 176.600 0.144 0.000 0.904 250 E CA -0.425 56.034 56.400 0.098 0.000 0.757 250 E CB 2.355 32.128 29.700 0.122 0.000 1.232 250 E HN 0.828 nan 8.360 nan 0.000 0.442 251 C N 1.202 120.581 119.300 0.131 0.000 2.452 251 C HA 0.653 5.113 4.460 -0.000 0.000 0.379 251 C C 0.616 175.675 174.990 0.116 0.000 1.275 251 C CA 0.054 59.138 59.018 0.109 0.000 2.056 251 C CB 0.245 28.023 27.740 0.064 0.000 2.506 251 C HN 0.485 nan 8.230 nan 0.000 0.560 252 S N 1.224 117.006 115.700 0.136 0.000 2.535 252 S HA 0.463 4.933 4.470 -0.000 0.000 0.272 252 S C -1.205 173.501 174.600 0.177 0.000 1.149 252 S CA -0.458 57.825 58.200 0.138 0.000 0.888 252 S CB 0.727 64.111 63.200 0.306 0.000 1.110 252 S HN 0.537 nan 8.310 nan 0.000 0.463 253 F N 4.657 124.617 119.950 0.017 0.000 2.438 253 F HA 0.666 5.192 4.527 -0.000 0.000 0.360 253 F C -0.184 175.682 175.800 0.110 0.000 1.118 253 F CA 0.244 58.268 58.000 0.039 0.000 1.164 253 F CB 0.327 39.322 39.000 -0.009 0.000 1.131 253 F HN 0.315 nan 8.300 nan 0.000 0.527 254 V N 6.134 125.929 119.914 -0.198 0.000 3.159 254 V HA 0.288 4.408 4.120 -0.000 0.000 0.308 254 V C -0.753 175.230 176.094 -0.185 0.000 1.190 254 V CA -1.368 60.873 62.300 -0.098 0.000 1.037 254 V CB 2.308 34.125 31.823 -0.011 0.000 1.060 254 V HN 0.596 nan 8.190 nan 0.000 0.437 255 K N 2.199 122.489 120.400 -0.184 0.000 2.430 255 K HA 0.218 4.538 4.320 -0.000 0.000 0.280 255 K C -0.392 176.036 176.600 -0.287 0.000 1.063 255 K CA 0.513 56.522 56.287 -0.465 0.000 1.071 255 K CB 0.263 32.571 32.500 -0.320 0.000 0.899 255 K HN 0.674 nan 8.250 nan 0.000 0.473 256 S N 3.123 118.648 115.700 -0.292 0.000 2.542 256 S HA 0.237 4.707 4.470 -0.000 0.000 0.293 256 S C -0.033 174.479 174.600 -0.147 0.000 1.089 256 S CA -0.745 57.367 58.200 -0.147 0.000 0.961 256 S CB 1.640 64.815 63.200 -0.041 0.000 1.062 256 S HN 0.630 nan 8.310 nan 0.000 0.483 257 Q N 1.662 121.397 119.800 -0.108 0.000 2.391 257 Q HA 0.243 4.583 4.340 -0.000 0.000 0.211 257 Q C 1.240 177.174 176.000 -0.111 0.000 0.908 257 Q CA 0.430 56.173 55.803 -0.100 0.000 0.920 257 Q CB 0.022 28.715 28.738 -0.074 0.000 1.056 257 Q HN 0.616 nan 8.270 nan 0.000 0.523 258 E N 0.883 121.010 120.200 -0.122 0.000 2.333 258 E HA -0.054 4.296 4.350 -0.000 0.000 0.198 258 E C 0.557 177.007 176.600 -0.249 0.000 1.007 258 E CA 1.256 57.563 56.400 -0.155 0.000 0.845 258 E CB -0.202 29.427 29.700 -0.118 0.000 0.766 258 E HN 0.532 nan 8.360 nan 0.000 0.507 259 T N -1.982 112.397 114.554 -0.292 0.000 2.778 259 T HA 0.190 4.539 4.350 -0.000 0.000 0.293 259 T C 0.494 175.088 174.700 -0.176 0.000 1.144 259 T CA -0.375 61.551 62.100 -0.289 0.000 1.010 259 T CB 1.422 70.003 68.868 -0.478 0.000 1.325 259 T HN -0.179 nan 8.240 nan 0.000 0.515 260 D N -0.782 119.540 120.400 -0.129 0.000 2.264 260 D HA -0.067 4.573 4.640 -0.000 0.000 0.208 260 D C 0.885 177.155 176.300 -0.050 0.000 0.966 260 D CA 0.077 54.033 54.000 -0.073 0.000 0.864 260 D CB -1.040 39.730 40.800 -0.050 0.000 0.933 260 D HN 0.507 nan 8.370 nan 0.000 0.499 261 C N 3.393 122.659 119.300 -0.057 0.000 2.624 261 C HA 0.130 4.590 4.460 -0.000 0.000 0.397 261 C C -0.653 174.342 174.990 0.008 0.000 1.331 261 C CA -1.375 57.659 59.018 0.027 0.000 1.716 261 C CB 0.322 28.110 27.740 0.080 0.000 2.452 261 C HN 0.241 nan 8.230 nan 0.000 0.586 262 P HA -0.099 nan 4.420 nan 0.000 0.222 262 P C -0.472 176.616 177.300 -0.354 0.000 1.147 262 P CA 1.496 64.526 63.100 -0.117 0.000 0.790 262 P CB 0.154 31.832 31.700 -0.036 0.000 0.780 263 Y N -1.498 118.764 120.300 -0.063 0.000 2.477 263 Y HA 0.609 5.159 4.550 -0.000 0.000 0.347 263 Y C -0.154 175.565 175.900 -0.302 0.000 0.981 263 Y CA -0.944 56.952 58.100 -0.341 0.000 1.033 263 Y CB 1.757 39.885 38.460 -0.552 0.000 1.245 263 Y HN -0.229 nan 8.280 nan 0.000 0.455 264 F N 0.380 120.020 119.950 -0.516 0.000 2.741 264 F HA 0.534 5.061 4.527 -0.000 0.000 0.311 264 F C -1.217 174.525 175.800 -0.096 0.000 1.149 264 F CA -0.691 57.207 58.000 -0.170 0.000 0.930 264 F CB 1.719 40.694 39.000 -0.041 0.000 1.312 264 F HN 0.286 nan 8.300 nan 0.000 0.450 265 S N 1.853 117.445 115.700 -0.179 0.000 2.449 265 S HA 0.838 5.308 4.470 -0.000 0.000 0.310 265 S C -1.000 173.628 174.600 0.047 0.000 1.096 265 S CA 0.109 58.312 58.200 0.004 0.000 1.095 265 S CB 0.667 63.895 63.200 0.047 0.000 1.007 265 S HN 0.826 nan 8.310 nan 0.000 0.474 266 T N 2.720 117.355 114.554 0.135 0.000 2.841 266 T HA 0.643 4.993 4.350 -0.000 0.000 0.296 266 T C -3.321 171.451 174.700 0.120 0.000 1.166 266 T CA -2.050 60.144 62.100 0.156 0.000 1.007 266 T CB 1.077 70.065 68.868 0.200 0.000 1.253 266 T HN 0.307 nan 8.240 nan 0.000 0.511 267 P HA 0.403 nan 4.420 nan 0.000 0.271 267 P C -1.234 176.122 177.300 0.092 0.000 1.220 267 P CA -0.478 62.677 63.100 0.090 0.000 0.768 267 P CB 0.213 31.957 31.700 0.074 0.000 0.848 268 L N 4.362 125.646 121.223 0.101 0.000 2.333 268 L HA 0.375 4.714 4.340 -0.000 0.000 0.280 268 L C -0.228 176.684 176.870 0.071 0.000 1.004 268 L CA -0.847 54.054 54.840 0.102 0.000 0.820 268 L CB 1.114 43.270 42.059 0.160 0.000 1.247 268 L HN 0.283 nan 8.230 nan 0.000 0.416 269 L N 4.523 125.779 121.223 0.055 0.000 2.360 269 L HA 0.368 4.708 4.340 -0.000 0.000 0.276 269 L C -0.439 176.452 176.870 0.036 0.000 1.121 269 L CA 0.495 55.355 54.840 0.033 0.000 0.845 269 L CB 0.242 42.317 42.059 0.026 0.000 1.143 269 L HN 0.450 nan 8.230 nan 0.000 0.452 270 L N 4.833 126.059 121.223 0.006 0.000 2.352 270 L HA 0.895 5.235 4.340 -0.000 0.000 0.269 270 L C 0.652 177.516 176.870 -0.009 0.000 1.034 270 L CA -0.209 54.628 54.840 -0.006 0.000 0.806 270 L CB 1.566 43.568 42.059 -0.095 0.000 1.244 270 L HN 0.806 nan 8.230 nan 0.000 0.447 271 G N 0.095 108.896 108.800 0.002 0.000 2.650 271 G HA2 0.248 4.207 3.960 -0.000 0.000 0.310 271 G HA3 0.248 4.207 3.960 -0.000 0.000 0.310 271 G C -0.306 174.598 174.900 0.006 0.000 1.270 271 G CA -0.444 44.656 45.100 -0.001 0.000 0.810 271 G HN 0.425 nan 8.290 nan 0.000 0.493 272 K N -0.048 120.356 120.400 0.007 0.000 2.103 272 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 272 K C 2.136 178.751 176.600 0.025 0.000 1.048 272 K CA 1.864 58.158 56.287 0.011 0.000 0.930 272 K CB -0.066 32.439 32.500 0.008 0.000 0.716 272 K HN 0.485 nan 8.250 nan 0.000 0.444 273 K N -0.907 119.511 120.400 0.030 0.000 2.437 273 K HA 0.240 4.560 4.320 -0.000 0.000 0.198 273 K C 0.763 177.403 176.600 0.066 0.000 1.024 273 K CA 0.328 56.636 56.287 0.036 0.000 1.148 273 K CB 0.510 33.021 32.500 0.019 0.000 0.860 273 K HN 0.110 nan 8.250 nan 0.000 0.515 274 G N 1.968 110.830 108.800 0.103 0.000 2.754 274 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.241 274 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.241 274 G C -0.459 174.577 174.900 0.226 0.000 1.281 274 G CA -0.199 45.039 45.100 0.229 0.000 0.971 274 G HN 0.549 nan 8.290 nan 0.000 0.569 275 I N 1.285 122.000 120.570 0.242 0.000 2.416 275 I HA 0.745 4.915 4.170 -0.000 0.000 0.288 275 I C 1.027 177.191 176.117 0.078 0.000 1.051 275 I CA 0.770 62.181 61.300 0.184 0.000 1.375 275 I CB 1.736 39.844 38.000 0.180 0.000 1.407 275 I HN 0.765 nan 8.210 nan 0.000 0.516 276 E N 5.932 126.172 120.200 0.067 0.000 2.132 276 E HA 0.227 4.577 4.350 -0.000 0.000 0.193 276 E C -0.261 176.356 176.600 0.028 0.000 0.951 276 E CA 0.907 57.329 56.400 0.036 0.000 0.843 276 E CB 0.333 30.050 29.700 0.029 0.000 0.807 276 E HN 0.671 nan 8.360 nan 0.000 0.467 277 K N 0.309 120.732 120.400 0.037 0.000 2.588 277 K HA 0.257 4.577 4.320 -0.000 0.000 0.250 277 K C -1.643 174.981 176.600 0.040 0.000 0.972 277 K CA -0.695 55.609 56.287 0.028 0.000 0.821 277 K CB 1.087 33.601 32.500 0.023 0.000 1.249 277 K HN -0.023 nan 8.250 nan 0.000 0.442 278 N N 3.707 122.427 118.700 0.033 0.000 2.497 278 N HA 0.109 4.849 4.740 -0.000 0.000 0.271 278 N C -0.085 175.448 175.510 0.039 0.000 1.142 278 N CA -0.107 52.969 53.050 0.043 0.000 0.965 278 N CB 0.960 39.463 38.487 0.027 0.000 1.077 278 N HN 0.471 nan 8.380 nan 0.000 0.462 279 L N 2.696 123.950 121.223 0.051 0.000 2.667 279 L HA 0.365 4.704 4.340 -0.000 0.000 0.232 279 L C 1.391 178.290 176.870 0.048 0.000 1.138 279 L CA 0.357 55.224 54.840 0.045 0.000 0.921 279 L CB -0.920 41.168 42.059 0.048 0.000 1.180 279 L HN 0.890 nan 8.230 nan 0.000 0.487 280 G N 0.029 108.863 108.800 0.056 0.000 2.692 280 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.248 280 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.248 280 G C 0.920 175.867 174.900 0.078 0.000 1.340 280 G CA 0.197 45.330 45.100 0.056 0.000 0.896 280 G HN 0.096 nan 8.290 nan 0.000 0.570 281 I N 1.937 122.547 120.570 0.067 0.000 2.333 281 I HA 0.351 4.521 4.170 -0.000 0.000 0.246 281 I C 2.160 178.315 176.117 0.064 0.000 1.106 281 I CA 2.722 64.073 61.300 0.085 0.000 1.411 281 I CB -0.792 37.245 38.000 0.063 0.000 1.082 281 I HN 2.113 nan 8.210 nan 0.000 0.420 282 G N 0.351 109.178 108.800 0.044 0.000 2.741 282 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.222 282 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.222 282 G C -0.071 174.852 174.900 0.039 0.000 1.364 282 G CA -0.583 44.540 45.100 0.040 0.000 0.866 282 G HN 0.100 nan 8.290 nan 0.000 0.555 283 K N 0.612 121.035 120.400 0.038 0.000 2.245 283 K HA 0.322 4.641 4.320 -0.000 0.000 0.281 283 K C 0.925 177.554 176.600 0.049 0.000 1.079 283 K CA 0.145 56.455 56.287 0.039 0.000 1.000 283 K CB -0.682 31.840 32.500 0.037 0.000 1.038 283 K HN 0.428 nan 8.250 nan 0.000 0.430 284 I N 1.038 121.638 120.570 0.049 0.000 3.674 284 I HA 0.150 4.320 4.170 -0.000 0.000 0.287 284 I C 0.649 176.805 176.117 0.064 0.000 1.270 284 I CA -0.332 61.003 61.300 0.059 0.000 0.949 284 I CB 1.427 39.459 38.000 0.055 0.000 1.474 284 I HN 0.578 nan 8.210 nan 0.000 0.636 285 S N 0.813 116.561 115.700 0.081 0.000 2.638 285 S HA 0.471 4.941 4.470 -0.000 0.000 0.302 285 S C -2.217 172.446 174.600 0.104 0.000 1.096 285 S CA -1.260 56.996 58.200 0.093 0.000 0.953 285 S CB 1.703 64.974 63.200 0.117 0.000 1.107 285 S HN 0.280 nan 8.310 nan 0.000 0.503 286 P HA -0.191 nan 4.420 nan 0.000 0.220 286 P C 1.051 178.451 177.300 0.168 0.000 1.155 286 P CA 1.421 64.589 63.100 0.114 0.000 0.880 286 P CB -0.096 31.664 31.700 0.101 0.000 0.790 287 F N 0.695 120.662 119.950 0.029 0.000 2.074 287 F HA -0.111 4.416 4.527 -0.000 0.000 0.293 287 F C 1.923 177.742 175.800 0.032 0.000 1.116 287 F CA 1.472 59.489 58.000 0.028 0.000 1.212 287 F CB -1.002 38.014 39.000 0.026 0.000 0.998 287 F HN -0.077 nan 8.300 nan 0.000 0.471 288 E N -0.061 120.140 120.200 0.002 0.000 2.265 288 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 288 E C 2.001 178.570 176.600 -0.053 0.000 0.996 288 E CA 1.131 57.466 56.400 -0.108 0.000 0.832 288 E CB -0.201 29.502 29.700 0.005 0.000 0.756 288 E HN 0.589 nan 8.360 nan 0.000 0.491 289 E N 0.790 120.992 120.200 0.003 0.000 2.031 289 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 289 E C 1.869 178.465 176.600 -0.006 0.000 0.994 289 E CA 0.901 57.309 56.400 0.013 0.000 0.800 289 E CB 0.130 29.850 29.700 0.033 0.000 0.752 289 E HN 0.061 nan 8.360 nan 0.000 0.447 290 K N 0.454 120.847 120.400 -0.013 0.000 2.148 290 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 290 K C 2.032 178.595 176.600 -0.060 0.000 1.050 290 K CA 0.981 57.258 56.287 -0.016 0.000 0.942 290 K CB -0.339 32.173 32.500 0.019 0.000 0.724 290 K HN 0.248 nan 8.250 nan 0.000 0.446 291 M N 0.404 119.916 119.600 -0.148 0.000 2.149 291 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 291 M C 2.225 178.498 176.300 -0.045 0.000 1.064 291 M CA 1.508 56.713 55.300 -0.158 0.000 1.102 291 M CB -0.514 31.922 32.600 -0.273 0.000 1.369 291 M HN 0.039 nan 8.290 nan 0.000 0.408 292 I N -0.048 120.522 120.570 0.001 0.000 2.202 292 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 292 I C 2.765 178.917 176.117 0.057 0.000 1.091 292 I CA 1.079 62.428 61.300 0.083 0.000 1.368 292 I CB -0.700 37.351 38.000 0.086 0.000 1.058 292 I HN 0.229 nan 8.210 nan 0.000 0.410 293 A N 1.038 123.870 122.820 0.021 0.000 1.873 293 A HA -0.272 4.047 4.320 -0.000 0.000 0.218 293 A C 2.217 179.812 177.584 0.019 0.000 1.193 293 A CA 2.136 54.182 52.037 0.015 0.000 0.629 293 A CB -0.784 18.221 19.000 0.008 0.000 0.826 293 A HN 0.496 nan 8.150 nan 0.000 0.447 294 E N -0.357 119.848 120.200 0.008 0.000 2.077 294 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 294 E C 2.283 178.894 176.600 0.018 0.000 0.989 294 E CA 1.005 57.409 56.400 0.007 0.000 0.800 294 E CB -0.328 29.367 29.700 -0.008 0.000 0.746 294 E HN 0.631 nan 8.360 nan 0.000 0.452 295 A N 1.532 124.370 122.820 0.031 0.000 1.969 295 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 295 A C 2.171 179.809 177.584 0.090 0.000 1.169 295 A CA 0.745 52.813 52.037 0.052 0.000 0.635 295 A CB -0.367 18.673 19.000 0.068 0.000 0.810 295 A HN 0.112 nan 8.150 nan 0.000 0.445 296 I N 0.156 120.790 120.570 0.107 0.000 2.194 296 I HA -0.179 3.991 4.170 -0.000 0.000 0.246 296 I C -0.488 175.680 176.117 0.085 0.000 1.093 296 I CA 1.644 63.016 61.300 0.120 0.000 1.355 296 I CB -2.130 35.915 38.000 0.076 0.000 1.046 296 I HN 0.182 nan 8.210 nan 0.000 0.413 297 P HA -0.141 nan 4.420 nan 0.000 0.217 297 P C 1.579 178.899 177.300 0.034 0.000 1.150 297 P CA 1.334 64.456 63.100 0.037 0.000 0.832 297 P CB 0.009 31.723 31.700 0.022 0.000 0.787 298 E N -0.678 119.540 120.200 0.030 0.000 2.072 298 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 298 E C 2.028 178.644 176.600 0.027 0.000 0.985 298 E CA 0.839 57.246 56.400 0.012 0.000 0.801 298 E CB -0.608 29.090 29.700 -0.004 0.000 0.750 298 E HN 0.215 nan 8.360 nan 0.000 0.452 299 L N 1.048 122.314 121.223 0.071 0.000 1.989 299 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 299 L C 2.470 179.418 176.870 0.130 0.000 1.071 299 L CA 1.458 56.374 54.840 0.126 0.000 0.749 299 L CB -0.282 41.913 42.059 0.228 0.000 0.890 299 L HN 0.042 nan 8.230 nan 0.000 0.431 300 K N -0.307 120.162 120.400 0.114 0.000 2.032 300 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 300 K C 2.173 178.808 176.600 0.059 0.000 1.048 300 K CA 1.520 57.865 56.287 0.097 0.000 0.927 300 K CB -0.328 32.216 32.500 0.073 0.000 0.712 300 K HN 0.322 nan 8.250 nan 0.000 0.441 301 A N 0.863 123.700 122.820 0.029 0.000 1.933 301 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 301 A C 2.187 179.752 177.584 -0.031 0.000 1.175 301 A CA 1.885 53.918 52.037 -0.007 0.000 0.628 301 A CB -0.464 18.522 19.000 -0.023 0.000 0.814 301 A HN 0.186 nan 8.150 nan 0.000 0.444 302 S N -0.381 115.307 115.700 -0.019 0.000 2.383 302 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 302 S C 1.782 176.376 174.600 -0.009 0.000 1.026 302 S CA 1.226 59.399 58.200 -0.046 0.000 0.981 302 S CB -0.409 62.768 63.200 -0.037 0.000 0.818 302 S HN 0.546 nan 8.310 nan 0.000 0.472 303 I N 1.026 121.628 120.570 0.054 0.000 2.163 303 I HA -0.180 3.990 4.170 -0.000 0.000 0.240 303 I C 2.285 178.432 176.117 0.051 0.000 1.081 303 I CA 1.162 62.505 61.300 0.072 0.000 1.353 303 I CB -0.153 37.953 38.000 0.176 0.000 1.054 303 I HN 0.112 nan 8.210 nan 0.000 0.407 304 K N 0.899 121.327 120.400 0.047 0.000 2.097 304 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 304 K C 1.957 178.568 176.600 0.019 0.000 1.049 304 K CA 1.140 57.451 56.287 0.040 0.000 0.933 304 K CB -0.310 32.208 32.500 0.030 0.000 0.717 304 K HN 0.118 nan 8.250 nan 0.000 0.442 305 K N -0.131 120.242 120.400 -0.044 0.000 2.074 305 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 305 K C 1.992 178.619 176.600 0.044 0.000 1.048 305 K CA 1.787 57.994 56.287 -0.134 0.000 0.926 305 K CB -0.370 31.898 32.500 -0.387 0.000 0.713 305 K HN 0.283 nan 8.250 nan 0.000 0.444 306 G N 0.425 109.300 108.800 0.125 0.000 2.394 306 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.214 306 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.214 306 G C 1.139 176.169 174.900 0.217 0.000 1.176 306 G CA 0.599 45.858 45.100 0.264 0.000 0.786 306 G HN 0.376 nan 8.290 nan 0.000 0.533 307 E N 0.419 120.692 120.200 0.122 0.000 2.038 307 E HA -0.137 4.212 4.350 -0.000 0.000 0.195 307 E C 2.462 179.133 176.600 0.118 0.000 1.000 307 E CA 1.191 57.653 56.400 0.103 0.000 0.803 307 E CB -0.087 29.662 29.700 0.081 0.000 0.750 307 E HN 0.473 nan 8.360 nan 0.000 0.448 308 E N 0.018 120.288 120.200 0.117 0.000 2.085 308 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 308 E C 1.966 178.648 176.600 0.136 0.000 0.994 308 E CA 0.859 57.320 56.400 0.101 0.000 0.801 308 E CB -0.254 29.496 29.700 0.084 0.000 0.743 308 E HN 0.225 nan 8.360 nan 0.000 0.453 309 F N 1.553 121.578 119.950 0.125 0.000 2.120 309 F HA -0.266 4.261 4.527 -0.000 0.000 0.300 309 F C 2.150 177.994 175.800 0.074 0.000 1.095 309 F CA 1.358 59.442 58.000 0.140 0.000 1.249 309 F CB -0.178 38.959 39.000 0.229 0.000 0.995 309 F HN -0.200 nan 8.300 nan 0.000 0.480 310 V N 0.145 120.140 119.914 0.135 0.000 2.323 310 V HA -0.251 3.869 4.120 -0.000 0.000 0.244 310 V C 1.951 178.023 176.094 -0.037 0.000 1.041 310 V CA 1.996 64.314 62.300 0.032 0.000 1.025 310 V CB -0.800 31.084 31.823 0.102 0.000 0.656 310 V HN 0.195 nan 8.190 nan 0.000 0.451 311 K N 0.686 121.086 120.400 -0.000 0.000 2.643 311 K HA 0.021 4.341 4.320 -0.000 0.000 0.193 311 K C 0.528 177.103 176.600 -0.042 0.000 1.027 311 K CA 0.856 57.136 56.287 -0.013 0.000 1.033 311 K CB -0.317 32.190 32.500 0.012 0.000 0.827 311 K HN 0.651 nan 8.250 nan 0.000 0.500 312 N N -1.191 117.453 118.700 -0.093 0.000 1.938 312 N HA 0.115 4.855 4.740 -0.000 0.000 0.225 312 N C -0.759 174.641 175.510 -0.183 0.000 1.400 312 N CA -0.162 52.826 53.050 -0.103 0.000 0.772 312 N CB 0.588 39.031 38.487 -0.072 0.000 1.124 312 N HN -0.085 nan 8.380 nan 0.000 0.513 313 M N 0.000 119.429 119.600 -0.286 0.000 2.572 313 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 313 M CA 0.000 55.082 55.300 -0.363 0.000 0.988 313 M CB 0.000 32.096 32.600 -0.839 0.000 1.302 313 M HN 0.000 nan 8.290 nan 0.000 0.411