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 1w0c_1_H DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPX XXXXXXAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRXXXX XXXXXXXXRE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVXXXX XAVWEGHRSK VPLYQRDSSA DATA SEQUENCE AEVSDVVIFL CSSKAKYITG TCVKVDGGYS LTRA 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.607 174.700 -0.155 0.000 1.109 5 T CA 0.000 62.033 62.100 -0.111 0.000 1.349 5 T CB 0.000 68.795 68.868 -0.122 0.000 0.612 6 V N 5.934 125.750 119.914 -0.164 0.000 2.370 6 V HA 0.468 4.588 4.120 -0.000 0.000 0.279 6 V C -1.857 174.064 176.094 -0.289 0.000 1.029 6 V CA -1.688 60.467 62.300 -0.242 0.000 0.870 6 V CB 1.257 32.937 31.823 -0.239 0.000 0.984 6 V HN 0.644 nan 8.190 nan 0.000 0.451 7 P HA 0.272 nan 4.420 nan 0.000 0.275 7 P C -0.841 176.309 177.300 -0.251 0.000 1.228 7 P CA -0.098 62.776 63.100 -0.378 0.000 0.786 7 P CB 1.402 32.677 31.700 -0.709 0.000 0.927 8 V N 1.693 121.570 119.914 -0.063 0.000 2.555 8 V HA 0.654 4.774 4.120 -0.000 0.000 0.302 8 V C 0.171 176.362 176.094 0.163 0.000 1.038 8 V CA -0.714 61.558 62.300 -0.047 0.000 0.887 8 V CB 1.565 33.317 31.823 -0.119 0.000 0.991 8 V HN 0.791 nan 8.190 nan 0.000 0.434 9 A N 4.559 127.445 122.820 0.111 0.000 2.355 9 A HA 0.868 5.188 4.320 -0.000 0.000 0.317 9 A C -1.243 176.404 177.584 0.105 0.000 1.094 9 A CA -0.550 51.527 52.037 0.067 0.000 0.764 9 A CB 1.405 20.325 19.000 -0.134 0.000 1.230 9 A HN 0.808 nan 8.150 nan 0.000 0.448 10 L N 3.387 124.694 121.223 0.140 0.000 2.287 10 L HA 0.701 5.041 4.340 -0.000 0.000 0.287 10 L C -1.094 175.831 176.870 0.093 0.000 1.022 10 L CA -0.235 54.699 54.840 0.157 0.000 0.814 10 L CB 1.478 43.662 42.059 0.208 0.000 1.217 10 L HN 0.371 nan 8.230 nan 0.000 0.420 11 V N 4.137 124.111 119.914 0.100 0.000 2.376 11 V HA 0.450 4.570 4.120 -0.000 0.000 0.287 11 V C 0.349 176.506 176.094 0.105 0.000 1.015 11 V CA -0.408 61.931 62.300 0.067 0.000 0.834 11 V CB 1.595 33.451 31.823 0.056 0.000 1.001 11 V HN 0.897 nan 8.190 nan 0.000 0.428 12 T N 0.876 115.444 114.554 0.023 0.000 2.868 12 T HA 0.493 4.843 4.350 -0.000 0.000 0.292 12 T C 1.143 175.889 174.700 0.077 0.000 1.028 12 T CA 0.368 62.420 62.100 -0.079 0.000 1.059 12 T CB 1.277 69.926 68.868 -0.364 0.000 0.991 12 T HN 1.927 nan 8.240 nan 0.000 0.531 13 G N 0.664 109.634 108.800 0.283 0.000 2.390 13 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.299 13 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.299 13 G C 0.773 175.796 174.900 0.204 0.000 1.002 13 G CA 0.148 45.416 45.100 0.280 0.000 0.979 13 G HN 1.515 nan 8.290 nan 0.000 0.513 14 A N -0.935 122.024 122.820 0.230 0.000 2.218 14 A HA 0.629 4.949 4.320 -0.000 0.000 0.209 14 A C 2.504 180.153 177.584 0.108 0.000 1.168 14 A CA 1.415 53.540 52.037 0.146 0.000 0.804 14 A CB -0.189 18.900 19.000 0.149 0.000 0.834 14 A HN 1.699 nan 8.150 nan 0.000 0.482 15 A N 0.048 122.940 122.820 0.121 0.000 1.930 15 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 15 A C 1.162 178.767 177.584 0.036 0.000 1.175 15 A CA 1.049 53.122 52.037 0.060 0.000 0.627 15 A CB 0.006 19.037 19.000 0.051 0.000 0.815 15 A HN 0.467 nan 8.150 nan 0.000 0.443 16 K N -2.129 118.302 120.400 0.052 0.000 2.444 16 K HA 0.610 4.930 4.320 -0.000 0.000 0.252 16 K C -0.123 176.497 176.600 0.034 0.000 0.993 16 K CA -0.999 55.309 56.287 0.035 0.000 0.847 16 K CB 1.965 34.488 32.500 0.038 0.000 1.340 16 K HN 0.264 nan 8.250 nan 0.000 0.446 17 R N -0.481 120.031 120.500 0.020 0.000 3.923 17 R HA -0.301 4.039 4.340 -0.000 0.000 0.400 17 R C 1.613 177.920 176.300 0.011 0.000 0.241 17 R CA 1.440 57.548 56.100 0.013 0.000 1.284 17 R CB -1.687 28.622 30.300 0.016 0.000 1.006 17 R HN 0.556 nan 8.270 nan 0.000 0.559 18 L N 0.153 121.381 121.223 0.008 0.000 2.017 18 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 18 L C 2.607 179.484 176.870 0.012 0.000 1.073 18 L CA 1.902 56.745 54.840 0.004 0.000 0.745 18 L CB -0.915 41.141 42.059 -0.005 0.000 0.894 18 L HN 0.856 nan 8.230 nan 0.000 0.432 19 G N -0.033 108.783 108.800 0.025 0.000 2.440 19 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 19 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 19 G C 1.768 176.689 174.900 0.036 0.000 1.154 19 G CA 0.887 46.009 45.100 0.037 0.000 0.767 19 G HN 0.310 nan 8.290 nan 0.000 0.552 20 R N 0.057 120.576 120.500 0.033 0.000 2.115 20 R HA 0.022 4.362 4.340 -0.000 0.000 0.226 20 R C 2.575 178.882 176.300 0.012 0.000 1.100 20 R CA 1.546 57.660 56.100 0.022 0.000 0.980 20 R CB -0.428 29.881 30.300 0.015 0.000 0.875 20 R HN 0.322 nan 8.270 nan 0.000 0.445 21 S N 0.465 116.171 115.700 0.009 0.000 2.368 21 S HA -0.048 4.422 4.470 -0.000 0.000 0.224 21 S C 1.875 176.480 174.600 0.007 0.000 1.029 21 S CA 1.097 59.301 58.200 0.006 0.000 0.988 21 S CB -0.111 63.090 63.200 0.003 0.000 0.838 21 S HN 0.344 nan 8.310 nan 0.000 0.462 22 I N 1.373 121.945 120.570 0.004 0.000 2.179 22 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 22 I C 2.695 178.807 176.117 -0.009 0.000 1.088 22 I CA 1.144 62.439 61.300 -0.009 0.000 1.357 22 I CB -0.476 37.515 38.000 -0.016 0.000 1.051 22 I HN 0.325 nan 8.210 nan 0.000 0.409 23 A N 0.434 123.260 122.820 0.009 0.000 1.877 23 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 23 A C 2.209 179.821 177.584 0.046 0.000 1.186 23 A CA 1.776 53.828 52.037 0.025 0.000 0.620 23 A CB -0.611 18.410 19.000 0.035 0.000 0.822 23 A HN 0.433 nan 8.150 nan 0.000 0.443 24 E N -0.719 119.500 120.200 0.030 0.000 2.051 24 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 24 E C 2.189 178.839 176.600 0.084 0.000 0.991 24 E CA 0.822 57.248 56.400 0.042 0.000 0.799 24 E CB -0.420 29.288 29.700 0.014 0.000 0.748 24 E HN 0.601 nan 8.360 nan 0.000 0.449 25 G N 1.278 110.108 108.800 0.049 0.000 2.459 25 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 25 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 25 G C 1.582 176.517 174.900 0.058 0.000 1.183 25 G CA 0.675 45.803 45.100 0.047 0.000 0.776 25 G HN 0.085 nan 8.290 nan 0.000 0.552 26 L N -0.570 120.663 121.223 0.017 0.000 2.046 26 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 26 L C 2.697 179.665 176.870 0.162 0.000 1.077 26 L CA 1.376 56.198 54.840 -0.030 0.000 0.747 26 L CB -0.522 41.383 42.059 -0.256 0.000 0.896 26 L HN 0.325 nan 8.230 nan 0.000 0.432 27 H N 0.302 119.404 119.070 0.054 0.000 2.387 27 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 27 H C 2.056 177.420 175.328 0.060 0.000 1.099 27 H CA 1.601 57.686 56.048 0.062 0.000 1.315 27 H CB 0.337 30.118 29.762 0.032 0.000 1.380 27 H HN 0.350 nan 8.280 nan 0.000 0.513 28 A N 0.944 123.860 122.820 0.160 0.000 2.015 28 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 28 A C 2.045 179.654 177.584 0.042 0.000 1.163 28 A CA 1.228 53.322 52.037 0.095 0.000 0.646 28 A CB -0.089 18.968 19.000 0.095 0.000 0.806 28 A HN 0.385 nan 8.150 nan 0.000 0.448 29 E N -1.274 118.975 120.200 0.081 0.000 2.489 29 E HA 0.192 4.542 4.350 -0.000 0.000 0.193 29 E C 1.183 177.775 176.600 -0.012 0.000 1.057 29 E CA 0.681 57.130 56.400 0.081 0.000 0.866 29 E CB 0.017 29.830 29.700 0.188 0.000 0.916 29 E HN 0.778 nan 8.360 nan 0.000 0.500 30 G N 0.709 109.460 108.800 -0.080 0.000 2.179 30 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 30 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 30 G C -0.106 174.627 174.900 -0.278 0.000 0.990 30 G CA -0.364 44.608 45.100 -0.214 0.000 0.646 30 G HN 0.209 nan 8.290 nan 0.000 0.517 31 Y N 1.416 121.585 120.300 -0.219 0.000 2.411 31 Y HA 0.477 5.027 4.550 -0.000 0.000 0.333 31 Y C 1.131 176.851 175.900 -0.299 0.000 1.186 31 Y CA 0.483 58.448 58.100 -0.224 0.000 1.381 31 Y CB 0.922 39.298 38.460 -0.139 0.000 1.273 31 Y HN 0.454 nan 8.280 nan 0.000 0.546 32 A N 3.211 125.855 122.820 -0.293 0.000 2.401 32 A HA 0.544 4.864 4.320 -0.000 0.000 0.259 32 A C -0.827 176.515 177.584 -0.403 0.000 1.103 32 A CA -0.514 51.184 52.037 -0.566 0.000 0.789 32 A CB 0.074 18.217 19.000 -1.428 0.000 1.035 32 A HN 0.529 nan 8.150 nan 0.000 0.491 33 V N 2.473 122.285 119.914 -0.171 0.000 2.409 33 V HA 0.251 4.371 4.120 -0.000 0.000 0.291 33 V C -0.035 176.197 176.094 0.230 0.000 1.020 33 V CA -0.708 61.618 62.300 0.044 0.000 0.848 33 V CB 1.238 33.129 31.823 0.115 0.000 0.990 33 V HN 1.008 nan 8.190 nan 0.000 0.430 34 C N 7.757 127.228 119.300 0.284 0.000 2.256 34 C HA 0.533 4.993 4.460 -0.000 0.000 0.333 34 C C 0.262 175.389 174.990 0.228 0.000 1.183 34 C CA -0.667 58.551 59.018 0.333 0.000 1.692 34 C CB -1.612 26.338 27.740 0.351 0.000 2.274 34 C HN 0.790 nan 8.230 nan 0.000 0.509 35 L N 7.958 129.305 121.223 0.207 0.000 2.295 35 L HA 0.305 4.645 4.340 -0.000 0.000 0.288 35 L C 0.975 177.996 176.870 0.253 0.000 1.079 35 L CA 0.032 54.990 54.840 0.197 0.000 0.830 35 L CB -0.168 41.981 42.059 0.150 0.000 1.200 35 L HN 0.708 nan 8.230 nan 0.000 0.438 36 H N 4.884 124.051 119.070 0.163 0.000 2.629 36 H HA 0.297 4.853 4.556 -0.000 0.000 0.357 36 H C -1.218 174.255 175.328 0.241 0.000 1.121 36 H CA -0.139 55.999 56.048 0.150 0.000 1.406 36 H CB 1.127 30.942 29.762 0.088 0.000 1.456 36 H HN 0.574 nan 8.280 nan 0.000 0.579 37 Y N 1.877 121.799 120.300 -0.630 0.000 2.638 37 Y HA 0.276 4.826 4.550 -0.000 0.000 0.335 37 Y C 0.043 175.721 175.900 -0.371 0.000 1.155 37 Y CA -0.879 57.036 58.100 -0.308 0.000 1.046 37 Y CB 1.143 39.554 38.460 -0.081 0.000 1.303 37 Y HN 0.702 nan 8.280 nan 0.000 0.460 38 H N 0.555 119.605 119.070 -0.034 0.000 2.302 38 H HA 0.423 4.979 4.556 -0.000 0.000 0.252 38 H C 0.961 176.372 175.328 0.139 0.000 1.017 38 H CA 0.042 56.067 56.048 -0.038 0.000 1.404 38 H CB 0.754 30.581 29.762 0.108 0.000 1.394 38 H HN 0.764 nan 8.280 nan 0.000 0.560 39 R N 0.341 120.856 120.500 0.026 0.000 2.206 39 R HA 0.175 4.515 4.340 -0.000 0.000 0.198 39 R C 0.529 176.882 176.300 0.089 0.000 0.986 39 R CA 0.279 56.351 56.100 -0.046 0.000 1.029 39 R CB 0.494 30.724 30.300 -0.116 0.000 0.966 39 R HN 0.022 nan 8.270 nan 0.000 0.487 40 S N 1.436 117.221 115.700 0.142 0.000 4.120 40 S HA 0.208 4.678 4.470 -0.000 0.000 0.196 40 S C 0.883 175.345 174.600 -0.230 0.000 1.447 40 S CA -0.318 57.884 58.200 0.004 0.000 0.939 40 S CB 0.922 64.140 63.200 0.030 0.000 1.496 40 S HN 0.320 nan 8.310 nan 0.000 0.460 41 A N 2.478 125.135 122.820 -0.271 0.000 1.877 41 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 41 A C 2.345 179.681 177.584 -0.413 0.000 1.186 41 A CA 1.611 53.292 52.037 -0.593 0.000 0.620 41 A CB -1.008 17.876 19.000 -0.192 0.000 0.822 41 A HN 0.700 nan 8.150 nan 0.000 0.443 42 A N -0.377 122.317 122.820 -0.210 0.000 1.883 42 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 42 A C 1.915 179.415 177.584 -0.140 0.000 1.186 42 A CA 2.150 54.102 52.037 -0.141 0.000 0.624 42 A CB -0.559 18.391 19.000 -0.083 0.000 0.822 42 A HN 0.501 nan 8.150 nan 0.000 0.444 43 E N -0.097 120.022 120.200 -0.135 0.000 2.051 43 E HA -0.020 4.330 4.350 -0.000 0.000 0.192 43 E C 2.308 178.835 176.600 -0.122 0.000 0.991 43 E CA 1.434 57.775 56.400 -0.099 0.000 0.799 43 E CB -0.515 29.148 29.700 -0.062 0.000 0.748 43 E HN 0.564 nan 8.360 nan 0.000 0.449 44 A N 1.288 123.983 122.820 -0.209 0.000 1.877 44 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 44 A C 1.865 179.354 177.584 -0.159 0.000 1.186 44 A CA 1.793 53.709 52.037 -0.201 0.000 0.620 44 A CB -0.635 18.129 19.000 -0.394 0.000 0.822 44 A HN 0.175 nan 8.150 nan 0.000 0.443 45 N N 0.547 119.122 118.700 -0.209 0.000 2.166 45 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 45 N C 1.867 177.331 175.510 -0.077 0.000 1.019 45 N CA 1.495 54.473 53.050 -0.121 0.000 0.856 45 N CB -0.635 37.778 38.487 -0.123 0.000 0.993 45 N HN 0.485 nan 8.380 nan 0.000 0.426 46 A N 1.316 124.088 122.820 -0.081 0.000 1.883 46 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 46 A C 2.261 179.815 177.584 -0.049 0.000 1.186 46 A CA 1.107 53.110 52.037 -0.056 0.000 0.624 46 A CB -0.766 18.202 19.000 -0.053 0.000 0.822 46 A HN 0.246 nan 8.150 nan 0.000 0.444 47 L N -0.282 120.909 121.223 -0.053 0.000 2.017 47 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 47 L C 2.566 179.405 176.870 -0.052 0.000 1.073 47 L CA 2.647 57.458 54.840 -0.049 0.000 0.745 47 L CB -0.804 41.231 42.059 -0.039 0.000 0.894 47 L HN 0.333 nan 8.230 nan 0.000 0.432 48 S N -0.740 114.940 115.700 -0.034 0.000 2.370 48 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 48 S C 2.172 176.764 174.600 -0.012 0.000 1.033 48 S CA 1.273 59.466 58.200 -0.011 0.000 1.011 48 S CB -0.526 62.678 63.200 0.008 0.000 0.852 48 S HN 0.683 nan 8.310 nan 0.000 0.457 49 A N 0.487 123.296 122.820 -0.018 0.000 1.908 49 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 49 A C 2.379 179.952 177.584 -0.018 0.000 1.181 49 A CA 2.371 54.402 52.037 -0.011 0.000 0.627 49 A CB -1.639 17.353 19.000 -0.014 0.000 0.818 49 A HN 0.583 nan 8.150 nan 0.000 0.445 50 T N 0.630 115.161 114.554 -0.039 0.000 2.622 50 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 50 T C 1.826 176.477 174.700 -0.083 0.000 1.047 50 T CA 1.657 63.726 62.100 -0.052 0.000 1.159 50 T CB -0.466 68.363 68.868 -0.064 0.000 0.863 50 T HN 0.396 nan 8.240 nan 0.000 0.422 51 L N 1.064 122.192 121.223 -0.157 0.000 2.083 51 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 51 L C 2.549 179.393 176.870 -0.043 0.000 1.083 51 L CA 1.024 55.664 54.840 -0.333 0.000 0.752 51 L CB -0.646 41.096 42.059 -0.528 0.000 0.899 51 L HN 0.234 nan 8.230 nan 0.000 0.433 52 N N 0.278 118.993 118.700 0.025 0.000 2.331 52 N HA -0.078 4.662 4.740 -0.000 0.000 0.180 52 N C 1.895 177.451 175.510 0.076 0.000 1.019 52 N CA 1.298 54.403 53.050 0.093 0.000 0.881 52 N CB -0.051 38.489 38.487 0.088 0.000 0.972 52 N HN 0.293 nan 8.380 nan 0.000 0.435 53 A N 1.196 124.041 122.820 0.042 0.000 1.930 53 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 53 A C 2.319 179.935 177.584 0.053 0.000 1.175 53 A CA 1.053 53.113 52.037 0.038 0.000 0.627 53 A CB -0.368 18.643 19.000 0.018 0.000 0.815 53 A HN 0.164 nan 8.150 nan 0.000 0.443 54 R N -1.151 119.388 120.500 0.065 0.000 2.070 54 R HA -0.012 4.328 4.340 -0.000 0.000 0.232 54 R C 0.997 177.368 176.300 0.118 0.000 1.138 54 R CA 1.636 57.797 56.100 0.102 0.000 0.936 54 R CB -0.014 30.388 30.300 0.169 0.000 0.839 54 R HN 0.420 nan 8.270 nan 0.000 0.429 55 R N 0.201 120.799 120.500 0.163 0.000 2.518 55 R HA 0.313 4.653 4.340 -0.000 0.000 0.296 55 R C -2.767 173.624 176.300 0.152 0.000 1.080 55 R CA -2.140 54.043 56.100 0.138 0.000 0.922 55 R CB 1.908 32.278 30.300 0.116 0.000 1.184 55 R HN -0.056 nan 8.270 nan 0.000 0.445 56 P HA 0.013 nan 4.420 nan 0.000 0.265 56 P C -0.731 176.676 177.300 0.180 0.000 1.193 56 P CA 0.304 63.481 63.100 0.127 0.000 0.765 56 P CB 0.492 32.248 31.700 0.094 0.000 0.823 57 N N 1.464 120.300 118.700 0.227 0.000 2.738 57 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 57 N C -0.060 175.758 175.510 0.513 0.000 1.047 57 N CA 1.172 54.443 53.050 0.367 0.000 0.707 57 N CB -1.510 37.188 38.487 0.352 0.000 0.937 57 N HN 0.336 nan 8.380 nan 0.000 0.545 58 S N -2.129 113.807 115.700 0.394 0.000 2.629 58 S HA 0.684 5.154 4.470 -0.000 0.000 0.236 58 S C 0.220 175.025 174.600 0.342 0.000 1.010 58 S CA 0.164 58.539 58.200 0.291 0.000 0.981 58 S CB 0.899 64.252 63.200 0.255 0.000 0.919 58 S HN 0.875 nan 8.310 nan 0.000 0.514 59 A N 1.502 124.601 122.820 0.465 0.000 2.491 59 A HA 0.713 5.033 4.320 -0.000 0.000 0.293 59 A C -0.766 176.980 177.584 0.270 0.000 1.047 59 A CA -0.965 51.290 52.037 0.363 0.000 0.735 59 A CB 0.760 19.860 19.000 0.166 0.000 1.281 59 A HN 0.805 nan 8.150 nan 0.000 0.398 60 I N -0.579 120.134 120.570 0.238 0.000 2.957 60 I HA 0.950 5.120 4.170 -0.000 0.000 0.310 60 I C -0.037 176.127 176.117 0.079 0.000 1.063 60 I CA -0.796 60.501 61.300 -0.006 0.000 1.033 60 I CB 2.536 40.334 38.000 -0.337 0.000 1.230 60 I HN 0.578 nan 8.210 nan 0.000 0.447 61 T N 0.837 115.430 114.554 0.064 0.000 2.856 61 T HA 0.817 5.167 4.350 -0.000 0.000 0.283 61 T C -0.593 174.198 174.700 0.151 0.000 1.008 61 T CA -0.696 61.501 62.100 0.161 0.000 0.997 61 T CB 1.743 70.725 68.868 0.189 0.000 0.992 61 T HN 0.573 nan 8.240 nan 0.000 0.454 62 V N 2.259 122.255 119.914 0.137 0.000 2.668 62 V HA 0.484 4.604 4.120 -0.000 0.000 0.304 62 V C -0.641 175.265 176.094 -0.314 0.000 1.071 62 V CA -0.932 61.358 62.300 -0.017 0.000 0.894 62 V CB 1.817 33.649 31.823 0.015 0.000 1.008 62 V HN 0.983 nan 8.190 nan 0.000 0.425 63 Q N 2.557 122.064 119.800 -0.490 0.000 2.230 63 Q HA 0.841 5.181 4.340 -0.000 0.000 0.253 63 Q C -0.674 175.073 176.000 -0.421 0.000 0.919 63 Q CA -0.243 55.024 55.803 -0.894 0.000 0.908 63 Q CB 2.001 30.271 28.738 -0.780 0.000 1.245 63 Q HN 1.123 nan 8.270 nan 0.000 0.437 64 A N 3.313 125.911 122.820 -0.369 0.000 2.560 64 A HA 0.248 4.568 4.320 -0.000 0.000 0.300 64 A C -1.623 175.976 177.584 0.026 0.000 1.062 64 A CA -0.765 51.236 52.037 -0.060 0.000 0.767 64 A CB 1.147 20.186 19.000 0.066 0.000 1.288 64 A HN 0.676 nan 8.150 nan 0.000 0.396 65 D N 1.976 122.355 120.400 -0.035 0.000 2.317 65 D HA 0.418 5.058 4.640 -0.000 0.000 0.252 65 D C 0.546 176.775 176.300 -0.119 0.000 1.174 65 D CA -0.003 53.812 54.000 -0.308 0.000 0.866 65 D CB 0.742 41.460 40.800 -0.138 0.000 1.127 65 D HN 0.403 nan 8.370 nan 0.000 0.467 66 L N 2.376 123.524 121.223 -0.127 0.000 2.607 66 L HA 0.113 4.453 4.340 -0.000 0.000 0.228 66 L C 1.181 178.064 176.870 0.023 0.000 1.123 66 L CA -0.214 54.621 54.840 -0.008 0.000 0.890 66 L CB -0.005 42.045 42.059 -0.014 0.000 1.103 66 L HN 0.281 nan 8.230 nan 0.000 0.468 67 S N 0.723 116.417 115.700 -0.009 0.000 2.573 67 S HA -0.061 4.409 4.470 -0.000 0.000 0.277 67 S C 0.741 175.395 174.600 0.091 0.000 1.346 67 S CA -0.355 57.878 58.200 0.056 0.000 1.034 67 S CB 0.423 63.656 63.200 0.056 0.000 0.879 67 S HN 0.307 nan 8.310 nan 0.000 0.528 68 N N 2.784 121.558 118.700 0.123 0.000 3.193 68 N HA 0.168 4.908 4.740 -0.000 0.000 0.312 68 N C -0.540 175.033 175.510 0.106 0.000 1.261 68 N CA -0.097 53.036 53.050 0.138 0.000 1.208 68 N CB -0.881 37.695 38.487 0.147 0.000 1.471 68 N HN 0.502 nan 8.380 nan 0.000 0.548 69 V N -2.055 117.912 119.914 0.089 0.000 3.130 69 V HA 0.896 5.016 4.120 -0.000 0.000 0.310 69 V C 0.045 176.173 176.094 0.056 0.000 1.158 69 V CA -1.534 60.807 62.300 0.069 0.000 1.029 69 V CB 1.101 32.962 31.823 0.065 0.000 1.057 69 V HN 0.204 nan 8.190 nan 0.000 0.436 70 A N 1.701 124.548 122.820 0.045 0.000 2.388 70 A HA 0.836 5.156 4.320 -0.000 0.000 0.257 70 A C 0.477 178.081 177.584 0.034 0.000 1.095 70 A CA 0.467 52.524 52.037 0.034 0.000 0.791 70 A CB 0.143 19.159 19.000 0.028 0.000 1.029 70 A HN 1.851 nan 8.150 nan 0.000 0.489 71 T N -1.720 112.851 114.554 0.028 0.000 2.804 71 T HA 0.697 5.047 4.350 -0.000 0.000 0.290 71 T C -0.039 174.674 174.700 0.021 0.000 1.099 71 T CA -0.133 61.985 62.100 0.030 0.000 1.011 71 T CB 1.014 69.904 68.868 0.036 0.000 1.291 71 T HN 1.764 nan 8.240 nan 0.000 0.523 72 A N 2.443 125.276 122.820 0.022 0.000 2.513 72 A HA 0.484 4.804 4.320 -0.000 0.000 0.274 72 A C -1.400 176.190 177.584 0.010 0.000 1.115 72 A CA -0.641 51.406 52.037 0.016 0.000 0.792 72 A CB -1.735 17.275 19.000 0.017 0.000 1.053 72 A HN 0.757 nan 8.150 nan 0.000 0.515 82 P HA 0.510 nan 4.420 nan 0.000 0.275 82 P C -0.831 176.473 177.300 0.007 0.000 1.266 82 P CA -0.443 62.663 63.100 0.009 0.000 0.793 82 P CB 0.321 32.029 31.700 0.014 0.000 1.074 83 V N 0.740 120.658 119.914 0.007 0.000 2.432 83 V HA 0.192 4.312 4.120 -0.000 0.000 0.271 83 V C 0.946 177.043 176.094 0.005 0.000 1.046 83 V CA -0.338 61.963 62.300 0.001 0.000 0.945 83 V CB 0.162 31.983 31.823 -0.004 0.000 0.992 83 V HN 0.798 nan 8.190 nan 0.000 0.471 84 T N 2.646 117.201 114.554 0.003 0.000 2.788 84 T HA 0.250 4.600 4.350 -0.000 0.000 0.287 84 T C 1.064 175.763 174.700 -0.001 0.000 1.007 84 T CA -0.454 61.650 62.100 0.007 0.000 1.005 84 T CB 0.901 69.770 68.868 0.002 0.000 1.012 84 T HN 0.344 nan 8.240 nan 0.000 0.530 85 L N 0.596 121.833 121.223 0.023 0.000 2.083 85 L HA 0.083 4.423 4.340 -0.000 0.000 0.209 85 L C 2.093 178.943 176.870 -0.033 0.000 1.083 85 L CA 1.608 56.481 54.840 0.055 0.000 0.752 85 L CB -1.421 40.748 42.059 0.185 0.000 0.899 85 L HN 0.802 nan 8.230 nan 0.000 0.433 86 F N 0.021 119.703 119.950 -0.447 0.000 2.134 86 F HA -0.223 4.304 4.527 0.000 0.000 0.299 86 F C 2.233 177.862 175.800 -0.285 0.000 1.097 86 F CA 2.185 59.765 58.000 -0.700 0.000 1.264 86 F CB -0.827 37.537 39.000 -1.060 0.000 1.001 86 F HN 0.089 nan 8.300 nan 0.000 0.479 87 T N 1.133 115.520 114.554 -0.279 0.000 2.708 87 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 87 T C 2.070 176.623 174.700 -0.245 0.000 1.037 87 T CA 1.719 63.648 62.100 -0.286 0.000 1.146 87 T CB -0.307 68.503 68.868 -0.096 0.000 0.865 87 T HN 0.272 nan 8.240 nan 0.000 0.435 88 R N 0.196 120.613 120.500 -0.139 0.000 2.091 88 R HA -0.080 4.260 4.340 -0.000 0.000 0.238 88 R C 2.792 179.046 176.300 -0.076 0.000 1.136 88 R CA 1.443 57.499 56.100 -0.075 0.000 0.959 88 R CB -0.957 29.331 30.300 -0.020 0.000 0.856 88 R HN 0.403 nan 8.270 nan 0.000 0.437 89 C N 0.129 119.367 119.300 -0.103 0.000 2.432 89 C HA -0.062 4.398 4.460 -0.000 0.000 0.277 89 C C 2.990 177.896 174.990 -0.140 0.000 1.249 89 C CA 0.770 59.748 59.018 -0.066 0.000 1.725 89 C CB -1.018 26.741 27.740 0.032 0.000 2.028 89 C HN 0.594 nan 8.230 nan 0.000 0.477 90 A N 0.451 123.058 122.820 -0.355 0.000 1.940 90 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 90 A C 1.988 179.475 177.584 -0.162 0.000 1.176 90 A CA 1.811 53.639 52.037 -0.347 0.000 0.631 90 A CB -0.597 18.033 19.000 -0.616 0.000 0.814 90 A HN 0.732 nan 8.150 nan 0.000 0.446 91 E N -0.375 119.742 120.200 -0.137 0.000 2.204 91 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 91 E C 1.878 178.479 176.600 0.003 0.000 0.989 91 E CA 0.459 56.824 56.400 -0.058 0.000 0.824 91 E CB -0.163 29.502 29.700 -0.058 0.000 0.756 91 E HN 0.564 nan 8.360 nan 0.000 0.477 92 L N 0.408 121.642 121.223 0.019 0.000 2.017 92 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 92 L C 2.411 179.354 176.870 0.122 0.000 1.073 92 L CA 1.125 56.014 54.840 0.081 0.000 0.745 92 L CB -0.424 41.698 42.059 0.105 0.000 0.894 92 L HN 0.115 nan 8.230 nan 0.000 0.432 93 V N 0.024 120.010 119.914 0.120 0.000 2.358 93 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 93 V C 2.769 179.009 176.094 0.245 0.000 1.047 93 V CA 1.547 63.968 62.300 0.201 0.000 1.035 93 V CB -0.810 31.119 31.823 0.177 0.000 0.658 93 V HN 0.472 nan 8.190 nan 0.000 0.452 94 A N 0.262 123.163 122.820 0.134 0.000 1.948 94 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 94 A C 2.436 180.124 177.584 0.174 0.000 1.177 94 A CA 2.225 54.340 52.037 0.131 0.000 0.636 94 A CB -0.828 18.191 19.000 0.032 0.000 0.815 94 A HN 0.603 nan 8.150 nan 0.000 0.449 95 A N -1.160 121.739 122.820 0.132 0.000 1.978 95 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 95 A C 2.279 179.947 177.584 0.140 0.000 1.170 95 A CA 1.781 53.880 52.037 0.105 0.000 0.636 95 A CB -1.214 17.830 19.000 0.073 0.000 0.810 95 A HN 0.628 nan 8.150 nan 0.000 0.448 96 C N -2.561 116.874 119.300 0.225 0.000 2.466 96 C HA -0.026 4.434 4.460 -0.000 0.000 0.278 96 C C 2.458 177.573 174.990 0.208 0.000 1.288 96 C CA 0.823 60.010 59.018 0.281 0.000 1.722 96 C CB -1.563 26.341 27.740 0.272 0.000 2.017 96 C HN 0.714 nan 8.230 nan 0.000 0.488 97 Y N 1.147 121.538 120.300 0.153 0.000 2.200 97 Y HA -0.164 4.386 4.550 -0.000 0.000 0.290 97 Y C 2.827 178.776 175.900 0.083 0.000 1.137 97 Y CA 1.959 60.129 58.100 0.116 0.000 1.163 97 Y CB -1.007 37.493 38.460 0.066 0.000 0.988 97 Y HN 0.245 nan 8.280 nan 0.000 0.518 98 T N -1.531 113.143 114.554 0.201 0.000 2.684 98 T HA -0.274 4.076 4.350 -0.000 0.000 0.267 98 T C 1.563 176.272 174.700 0.014 0.000 1.036 98 T CA 2.150 64.304 62.100 0.090 0.000 1.148 98 T CB -0.435 68.472 68.868 0.065 0.000 0.863 98 T HN 0.472 nan 8.240 nan 0.000 0.436 99 H N -1.495 117.499 119.070 -0.127 0.000 2.384 99 H HA 0.053 4.609 4.556 -0.000 0.000 0.300 99 H C 1.393 176.499 175.328 -0.369 0.000 1.057 99 H CA 1.212 57.037 56.048 -0.372 0.000 1.370 99 H CB 0.218 29.547 29.762 -0.722 0.000 1.417 99 H HN 0.321 nan 8.280 nan 0.000 0.527 100 W N -0.916 120.450 121.300 0.110 0.000 2.725 100 W HA 0.368 5.028 4.660 -0.000 0.000 0.336 100 W C 1.056 177.554 176.519 -0.036 0.000 1.012 100 W CA 0.781 58.148 57.345 0.037 0.000 1.566 100 W CB 0.375 29.870 29.460 0.060 0.000 1.068 100 W HN 0.458 nan 8.180 nan 0.000 0.546 101 G N 2.369 111.252 108.800 0.138 0.000 2.148 101 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 101 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 101 G C 0.240 175.068 174.900 -0.120 0.000 0.981 101 G CA 0.673 45.820 45.100 0.078 0.000 0.670 101 G HN 0.351 nan 8.290 nan 0.000 0.528 102 R N -2.354 117.917 120.500 -0.381 0.000 2.716 102 R HA 0.712 5.052 4.340 -0.000 0.000 0.271 102 R C -1.569 174.305 176.300 -0.710 0.000 1.028 102 R CA -0.509 55.183 56.100 -0.679 0.000 0.883 102 R CB 1.068 31.242 30.300 -0.209 0.000 1.250 102 R HN 0.597 nan 8.270 nan 0.000 0.465 103 C N 1.891 120.858 119.300 -0.555 0.000 2.781 103 C HA 0.360 4.820 4.460 -0.000 0.000 0.348 103 C C -0.013 175.069 174.990 0.153 0.000 1.051 103 C CA -0.427 58.538 59.018 -0.088 0.000 1.347 103 C CB 0.716 28.483 27.740 0.045 0.000 1.846 103 C HN 0.953 nan 8.230 nan 0.000 0.473 104 D N 1.861 122.419 120.400 0.264 0.000 2.277 104 D HA 0.122 4.762 4.640 -0.000 0.000 0.209 104 D C 0.293 176.947 176.300 0.589 0.000 0.970 104 D CA 0.999 55.206 54.000 0.346 0.000 0.874 104 D CB 0.822 41.684 40.800 0.104 0.000 0.982 104 D HN 0.363 nan 8.370 nan 0.000 0.504 105 V N 1.748 121.939 119.914 0.461 0.000 2.638 105 V HA 0.307 4.427 4.120 -0.000 0.000 0.306 105 V C -0.968 175.230 176.094 0.174 0.000 1.052 105 V CA -0.911 61.530 62.300 0.235 0.000 0.885 105 V CB 2.808 34.625 31.823 -0.011 0.000 0.999 105 V HN -0.037 nan 8.190 nan 0.000 0.424 106 L N 6.191 127.358 121.223 -0.093 0.000 2.346 106 L HA 0.822 5.162 4.340 -0.000 0.000 0.276 106 L C -0.861 175.926 176.870 -0.137 0.000 1.006 106 L CA -0.124 54.643 54.840 -0.121 0.000 0.817 106 L CB 2.015 43.880 42.059 -0.322 0.000 1.272 106 L HN 0.407 nan 8.230 nan 0.000 0.421 107 V N 5.026 124.895 119.914 -0.075 0.000 2.349 107 V HA 0.420 4.540 4.120 -0.000 0.000 0.284 107 V C -0.355 175.703 176.094 -0.060 0.000 1.014 107 V CA -0.731 61.525 62.300 -0.075 0.000 0.826 107 V CB 1.174 32.961 31.823 -0.061 0.000 1.009 107 V HN 0.736 nan 8.190 nan 0.000 0.431 108 N N 3.884 122.541 118.700 -0.072 0.000 2.466 108 N HA 0.068 4.808 4.740 -0.000 0.000 0.263 108 N C 0.747 176.227 175.510 -0.050 0.000 1.178 108 N CA 0.207 53.218 53.050 -0.064 0.000 0.983 108 N CB 0.733 39.182 38.487 -0.063 0.000 1.331 108 N HN 0.795 nan 8.380 nan 0.000 0.500 109 N N 1.218 119.894 118.700 -0.041 0.000 2.460 109 N HA 0.063 4.803 4.740 -0.000 0.000 0.193 109 N C 0.127 175.637 175.510 0.001 0.000 1.080 109 N CA -0.225 52.815 53.050 -0.016 0.000 0.869 109 N CB 0.334 38.820 38.487 -0.000 0.000 1.201 109 N HN 0.371 nan 8.380 nan 0.000 0.457 110 A N 0.289 123.099 122.820 -0.016 0.000 2.511 110 A HA 0.455 4.775 4.320 -0.000 0.000 0.242 110 A C -0.044 177.560 177.584 0.033 0.000 1.069 110 A CA 0.295 52.343 52.037 0.019 0.000 0.763 110 A CB -0.007 18.966 19.000 -0.045 0.000 1.001 110 A HN 0.293 nan 8.150 nan 0.000 0.498 111 S N 1.318 117.070 115.700 0.087 0.000 2.590 111 S HA 0.492 4.962 4.470 -0.000 0.000 0.286 111 S C -0.456 174.250 174.600 0.177 0.000 1.147 111 S CA -0.056 58.212 58.200 0.112 0.000 0.963 111 S CB 0.455 63.721 63.200 0.111 0.000 1.124 111 S HN 1.722 nan 8.310 nan 0.000 0.458 112 S N 3.457 119.265 115.700 0.180 0.000 2.610 112 S HA 0.834 5.304 4.470 -0.000 0.000 0.273 112 S C -0.707 174.017 174.600 0.208 0.000 1.274 112 S CA -0.594 57.736 58.200 0.217 0.000 1.023 112 S CB 1.034 64.364 63.200 0.215 0.000 0.962 112 S HN 1.185 nan 8.310 nan 0.000 0.523 113 F N 3.022 122.961 119.950 -0.018 0.000 2.991 113 F HA 0.553 5.080 4.527 -0.000 0.000 0.355 113 F C -1.864 173.968 175.800 0.053 0.000 1.262 113 F CA -0.775 57.155 58.000 -0.117 0.000 1.127 113 F CB 0.628 39.528 39.000 -0.168 0.000 1.447 113 F HN 0.814 nan 8.300 nan 0.000 0.584 114 Y N 3.211 123.313 120.300 -0.330 0.000 2.662 114 Y HA 0.753 5.303 4.550 -0.000 0.000 0.334 114 Y C -3.304 172.213 175.900 -0.638 0.000 1.185 114 Y CA -3.236 54.602 58.100 -0.437 0.000 1.074 114 Y CB 0.363 38.697 38.460 -0.210 0.000 1.330 114 Y HN 0.251 nan 8.280 nan 0.000 0.458 115 P HA 0.190 nan 4.420 nan 0.000 0.268 115 P C -0.297 176.825 177.300 -0.298 0.000 1.204 115 P CA 0.065 62.648 63.100 -0.861 0.000 0.768 115 P CB 0.639 31.970 31.700 -0.615 0.000 0.842 116 T N 0.416 114.826 114.554 -0.241 0.000 3.327 116 T HA 0.453 4.803 4.350 -0.000 0.000 0.373 116 T C -2.659 172.008 174.700 -0.055 0.000 1.589 116 T CA -2.378 59.678 62.100 -0.073 0.000 1.497 116 T CB -0.146 68.718 68.868 -0.007 0.000 1.032 116 T HN 0.071 nan 8.240 nan 0.000 0.640 117 P HA 0.268 nan 4.420 nan 0.000 0.269 117 P C 0.739 178.037 177.300 -0.003 0.000 1.215 117 P CA -0.648 62.433 63.100 -0.032 0.000 0.780 117 P CB 0.846 32.524 31.700 -0.036 0.000 0.898 118 L N 0.264 121.492 121.223 0.009 0.000 2.529 118 L HA 0.199 4.539 4.340 -0.000 0.000 0.223 118 L C 0.395 177.272 176.870 0.011 0.000 1.113 118 L CA 0.545 55.395 54.840 0.015 0.000 0.861 118 L CB -0.363 41.710 42.059 0.023 0.000 1.012 118 L HN 0.295 nan 8.230 nan 0.000 0.461 119 L N -1.426 119.802 121.223 0.008 0.000 2.424 119 L HA 0.485 4.825 4.340 -0.000 0.000 0.258 119 L C -0.275 176.595 176.870 0.001 0.000 0.995 119 L CA -0.701 54.142 54.840 0.006 0.000 0.821 119 L CB 2.137 44.201 42.059 0.009 0.000 1.383 119 L HN -0.140 nan 8.230 nan 0.000 0.410 134 E N 0.212 120.424 120.200 0.019 0.000 2.441 134 E HA 0.213 4.563 4.350 -0.000 0.000 0.212 134 E C 1.028 177.647 176.600 0.031 0.000 0.840 134 E CA 0.838 57.252 56.400 0.024 0.000 1.143 134 E CB 0.617 30.328 29.700 0.019 0.000 1.153 134 E HN 0.125 nan 8.360 nan 0.000 0.539 135 A N 2.015 124.849 122.820 0.025 0.000 2.067 135 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 135 A C 2.213 179.830 177.584 0.055 0.000 1.158 135 A CA 1.450 53.502 52.037 0.026 0.000 0.661 135 A CB -0.517 18.484 19.000 0.002 0.000 0.801 135 A HN 0.407 nan 8.150 nan 0.000 0.452 136 M N -1.099 118.536 119.600 0.058 0.000 2.541 136 M HA 0.121 4.601 4.480 -0.000 0.000 0.252 136 M C 0.900 177.254 176.300 0.091 0.000 1.125 136 M CA 1.342 56.691 55.300 0.082 0.000 1.091 136 M CB -0.822 31.815 32.600 0.062 0.000 1.420 136 M HN 0.418 nan 8.290 nan 0.000 0.486 137 E N 1.643 121.886 120.200 0.072 0.000 2.051 137 E HA -0.077 4.273 4.350 -0.000 0.000 0.189 137 E C 2.058 178.711 176.600 0.088 0.000 0.979 137 E CA 1.881 58.323 56.400 0.069 0.000 0.803 137 E CB -0.285 29.443 29.700 0.047 0.000 0.761 137 E HN 0.731 nan 8.360 nan 0.000 0.451 138 T N -0.283 114.325 114.554 0.090 0.000 2.915 138 T HA 0.039 4.389 4.350 -0.000 0.000 0.269 138 T C 2.125 176.926 174.700 0.170 0.000 1.071 138 T CA 0.877 63.044 62.100 0.111 0.000 1.132 138 T CB -0.104 68.818 68.868 0.089 0.000 0.878 138 T HN 0.134 nan 8.240 nan 0.000 0.479 139 A N 1.932 124.867 122.820 0.192 0.000 1.877 139 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 139 A C 2.648 180.362 177.584 0.217 0.000 1.186 139 A CA 2.171 54.385 52.037 0.295 0.000 0.620 139 A CB -1.577 17.607 19.000 0.308 0.000 0.822 139 A HN 0.521 nan 8.150 nan 0.000 0.443 140 T N 0.268 114.934 114.554 0.187 0.000 2.720 140 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 140 T C 2.150 176.992 174.700 0.238 0.000 1.037 140 T CA 1.761 63.996 62.100 0.225 0.000 1.144 140 T CB -0.409 68.547 68.868 0.147 0.000 0.864 140 T HN 0.602 nan 8.240 nan 0.000 0.444 141 A N 1.043 123.966 122.820 0.172 0.000 1.929 141 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 141 A C 2.106 179.791 177.584 0.169 0.000 1.176 141 A CA 1.748 53.879 52.037 0.156 0.000 0.628 141 A CB -0.562 18.508 19.000 0.117 0.000 0.816 141 A HN 0.467 nan 8.150 nan 0.000 0.444 142 D N -0.065 120.440 120.400 0.176 0.000 2.085 142 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 142 D C 1.890 178.265 176.300 0.124 0.000 0.981 142 D CA 1.190 55.293 54.000 0.170 0.000 0.834 142 D CB -0.222 40.734 40.800 0.259 0.000 0.992 142 D HN 0.346 nan 8.370 nan 0.000 0.457 143 L N -0.722 120.546 121.223 0.075 0.000 2.017 143 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 143 L C 2.373 179.193 176.870 -0.085 0.000 1.073 143 L CA 0.825 55.630 54.840 -0.059 0.000 0.745 143 L CB -0.444 41.514 42.059 -0.169 0.000 0.894 143 L HN 0.060 nan 8.230 nan 0.000 0.432 144 F N 0.021 119.977 119.950 0.010 0.000 2.259 144 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 144 F C 2.400 178.204 175.800 0.007 0.000 1.088 144 F CA 1.237 59.235 58.000 -0.004 0.000 1.358 144 F CB -0.872 38.124 39.000 -0.007 0.000 1.040 144 F HN -0.010 nan 8.300 nan 0.000 0.505 145 G N -0.398 108.524 108.800 0.203 0.000 2.453 145 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.215 145 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.215 145 G C 1.826 176.781 174.900 0.092 0.000 1.201 145 G CA 1.225 46.415 45.100 0.149 0.000 0.784 145 G HN 0.422 nan 8.290 nan 0.000 0.545 146 S N 0.673 116.411 115.700 0.063 0.000 2.383 146 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 146 S C 2.017 176.621 174.600 0.007 0.000 1.026 146 S CA 1.412 59.633 58.200 0.034 0.000 0.981 146 S CB -0.315 62.918 63.200 0.055 0.000 0.818 146 S HN 0.347 nan 8.310 nan 0.000 0.472 147 N N 1.268 119.957 118.700 -0.019 0.000 2.395 147 N HA 0.313 5.053 4.740 -0.000 0.000 0.175 147 N C 1.408 176.874 175.510 -0.073 0.000 1.029 147 N CA 1.107 54.112 53.050 -0.075 0.000 0.897 147 N CB 0.245 38.629 38.487 -0.171 0.000 0.991 147 N HN 0.626 nan 8.380 nan 0.000 0.441 148 A N 0.110 122.919 122.820 -0.018 0.000 1.865 148 A HA 0.226 4.546 4.320 -0.000 0.000 0.204 148 A C 1.711 179.313 177.584 0.031 0.000 1.791 148 A CA -0.108 51.938 52.037 0.016 0.000 1.067 148 A CB 0.021 19.066 19.000 0.075 0.000 1.069 148 A HN -0.062 nan 8.150 nan 0.000 0.556 149 I N 1.245 121.852 120.570 0.062 0.000 2.163 149 I HA -0.161 4.009 4.170 -0.000 0.000 0.240 149 I C 2.971 179.092 176.117 0.007 0.000 1.081 149 I CA 1.785 63.076 61.300 -0.015 0.000 1.353 149 I CB -1.744 36.301 38.000 0.075 0.000 1.054 149 I HN 0.351 nan 8.210 nan 0.000 0.407 150 A N 1.832 124.730 122.820 0.131 0.000 1.873 150 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 150 A C 0.265 177.917 177.584 0.112 0.000 1.193 150 A CA 2.130 54.275 52.037 0.180 0.000 0.629 150 A CB -2.215 16.852 19.000 0.112 0.000 0.826 150 A HN 0.278 nan 8.150 nan 0.000 0.447 151 P HA -0.247 nan 4.420 nan 0.000 0.217 151 P C 1.531 178.853 177.300 0.036 0.000 1.158 151 P CA 1.742 64.855 63.100 0.021 0.000 0.887 151 P CB -0.273 31.426 31.700 -0.001 0.000 0.792 152 Y N -0.689 119.541 120.300 -0.115 0.000 2.128 152 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 152 Y C 2.063 177.925 175.900 -0.063 0.000 1.154 152 Y CA 1.664 59.662 58.100 -0.169 0.000 1.149 152 Y CB -1.064 37.187 38.460 -0.349 0.000 0.976 152 Y HN -0.189 nan 8.280 nan 0.000 0.505 153 F N -0.248 119.758 119.950 0.094 0.000 2.186 153 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 153 F C 2.245 178.046 175.800 0.003 0.000 1.090 153 F CA 1.032 59.080 58.000 0.079 0.000 1.307 153 F CB -1.125 38.044 39.000 0.282 0.000 1.019 153 F HN 0.069 nan 8.300 nan 0.000 0.489 154 L N -0.393 120.933 121.223 0.172 0.000 2.012 154 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 154 L C 2.419 179.348 176.870 0.099 0.000 1.073 154 L CA 1.352 56.256 54.840 0.106 0.000 0.748 154 L CB -0.631 41.467 42.059 0.064 0.000 0.891 154 L HN 0.098 nan 8.230 nan 0.000 0.431 155 I N -0.618 119.962 120.570 0.016 0.000 2.226 155 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 155 I C 2.681 178.824 176.117 0.042 0.000 1.100 155 I CA 1.240 62.537 61.300 -0.004 0.000 1.374 155 I CB -0.324 37.630 38.000 -0.077 0.000 1.057 155 I HN 0.250 nan 8.210 nan 0.000 0.413 156 K N 1.123 121.484 120.400 -0.065 0.000 2.009 156 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 156 K C 2.243 178.921 176.600 0.130 0.000 1.049 156 K CA 1.822 58.105 56.287 -0.006 0.000 0.929 156 K CB -0.184 32.301 32.500 -0.024 0.000 0.714 156 K HN 0.303 nan 8.250 nan 0.000 0.440 157 A N 0.860 123.762 122.820 0.136 0.000 1.883 157 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 157 A C 2.027 179.693 177.584 0.136 0.000 1.186 157 A CA 1.632 53.723 52.037 0.091 0.000 0.624 157 A CB -0.959 18.040 19.000 -0.000 0.000 0.822 157 A HN 0.485 nan 8.150 nan 0.000 0.444 158 F N 0.882 120.855 119.950 0.039 0.000 2.063 158 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 158 F C 2.587 178.388 175.800 0.001 0.000 1.109 158 F CA 1.792 59.825 58.000 0.055 0.000 1.212 158 F CB -0.417 38.612 39.000 0.049 0.000 0.973 158 F HN 0.259 nan 8.300 nan 0.000 0.480 159 A N -0.900 122.065 122.820 0.242 0.000 1.898 159 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 159 A C 2.337 179.918 177.584 -0.005 0.000 1.181 159 A CA 1.738 53.836 52.037 0.101 0.000 0.620 159 A CB -1.391 17.670 19.000 0.103 0.000 0.819 159 A HN 0.676 nan 8.150 nan 0.000 0.442 160 H N -0.120 118.923 119.070 -0.045 0.000 2.290 160 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 160 H C 2.216 177.454 175.328 -0.150 0.000 1.087 160 H CA 1.841 57.846 56.048 -0.071 0.000 1.291 160 H CB 0.014 29.755 29.762 -0.036 0.000 1.369 160 H HN 0.253 nan 8.280 nan 0.000 0.492 161 R N 0.369 120.769 120.500 -0.167 0.000 2.091 161 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 161 R C 2.635 178.746 176.300 -0.314 0.000 1.136 161 R CA 1.040 56.912 56.100 -0.379 0.000 0.959 161 R CB -1.147 28.747 30.300 -0.676 0.000 0.856 161 R HN 0.263 nan 8.270 nan 0.000 0.437 162 V N 1.367 121.089 119.914 -0.320 0.000 2.261 162 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 162 V C 2.584 178.541 176.094 -0.229 0.000 1.047 162 V CA 1.906 64.000 62.300 -0.344 0.000 1.015 162 V CB -1.028 30.413 31.823 -0.637 0.000 0.642 162 V HN 0.342 nan 8.190 nan 0.000 0.446 163 A N 0.574 123.258 122.820 -0.227 0.000 1.940 163 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 163 A C 2.312 179.769 177.584 -0.211 0.000 1.176 163 A CA 2.043 53.966 52.037 -0.191 0.000 0.631 163 A CB -1.135 17.752 19.000 -0.188 0.000 0.814 163 A HN 0.580 nan 8.150 nan 0.000 0.446 164 G N -1.314 107.305 108.800 -0.302 0.000 2.650 164 G HA2 0.204 4.164 3.960 -0.000 0.000 0.214 164 G HA3 0.204 4.164 3.960 -0.000 0.000 0.214 164 G C 0.614 175.419 174.900 -0.158 0.000 1.136 164 G CA 0.893 45.828 45.100 -0.274 0.000 0.789 164 G HN 0.432 nan 8.290 nan 0.000 0.536 165 T N 2.737 117.224 114.554 -0.111 0.000 2.869 165 T HA 0.405 4.755 4.350 -0.000 0.000 0.295 165 T C -2.498 172.188 174.700 -0.024 0.000 0.987 165 T CA -1.058 61.022 62.100 -0.034 0.000 1.109 165 T CB 1.819 70.724 68.868 0.063 0.000 0.932 165 T HN -0.090 nan 8.240 nan 0.000 0.518 166 P HA 0.202 nan 4.420 nan 0.000 0.268 166 P C 0.636 177.983 177.300 0.078 0.000 1.204 166 P CA -0.247 62.846 63.100 -0.012 0.000 0.768 166 P CB 0.395 32.047 31.700 -0.081 0.000 0.842 167 A N 4.560 127.422 122.820 0.069 0.000 1.915 167 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 167 A C 1.638 179.294 177.584 0.121 0.000 1.198 167 A CA 1.827 53.916 52.037 0.087 0.000 0.647 167 A CB -1.098 17.938 19.000 0.060 0.000 0.825 167 A HN 0.570 nan 8.150 nan 0.000 0.456 168 K N -1.126 119.366 120.400 0.154 0.000 2.555 168 K HA -0.031 4.289 4.320 -0.000 0.000 0.193 168 K C 0.696 177.347 176.600 0.085 0.000 1.032 168 K CA 0.831 57.191 56.287 0.123 0.000 1.004 168 K CB -0.157 32.409 32.500 0.110 0.000 0.804 168 K HN 0.733 nan 8.250 nan 0.000 0.496 169 H N -0.613 118.479 119.070 0.037 0.000 3.058 169 H HA 0.168 4.724 4.556 -0.000 0.000 0.266 169 H C 0.037 175.407 175.328 0.069 0.000 1.135 169 H CA -0.353 55.721 56.048 0.043 0.000 1.174 169 H CB 0.854 30.643 29.762 0.045 0.000 1.581 169 H HN -0.022 nan 8.280 nan 0.000 0.553 170 R N 1.082 121.699 120.500 0.195 0.000 2.582 170 R HA 0.223 4.563 4.340 -0.000 0.000 0.271 170 R C 0.810 177.171 176.300 0.101 0.000 1.078 170 R CA -0.159 56.081 56.100 0.234 0.000 1.127 170 R CB 0.764 31.240 30.300 0.294 0.000 1.038 170 R HN 0.125 nan 8.270 nan 0.000 0.500 171 G N -0.448 108.334 108.800 -0.030 0.000 2.684 171 G HA2 0.078 4.038 3.960 -0.000 0.000 0.255 171 G HA3 0.078 4.038 3.960 -0.000 0.000 0.255 171 G C 0.585 175.282 174.900 -0.339 0.000 1.219 171 G CA -0.250 44.639 45.100 -0.352 0.000 0.901 171 G HN 0.680 nan 8.290 nan 0.000 0.548 172 T N -2.875 111.508 114.554 -0.286 0.000 3.084 172 T HA 0.221 4.571 4.350 -0.000 0.000 0.270 172 T C 0.500 175.122 174.700 -0.131 0.000 1.008 172 T CA -0.330 61.683 62.100 -0.144 0.000 0.900 172 T CB 0.197 69.014 68.868 -0.086 0.000 1.084 172 T HN 0.369 nan 8.240 nan 0.000 0.538 173 N N 0.763 119.327 118.700 -0.227 0.000 2.697 173 N HA 0.236 4.976 4.740 -0.000 0.000 0.253 173 N C -1.905 173.573 175.510 -0.053 0.000 1.604 173 N CA -0.559 52.434 53.050 -0.095 0.000 0.772 173 N CB 0.121 38.571 38.487 -0.061 0.000 1.267 173 N HN 0.237 nan 8.380 nan 0.000 0.510 174 Y N 0.433 120.805 120.300 0.120 0.000 2.393 174 Y HA 0.410 4.960 4.550 -0.000 0.000 0.338 174 Y C 0.823 176.806 175.900 0.138 0.000 1.029 174 Y CA -0.090 58.135 58.100 0.208 0.000 1.239 174 Y CB 1.198 39.813 38.460 0.259 0.000 1.170 174 Y HN 0.152 nan 8.280 nan 0.000 0.515 175 S N 4.848 120.711 115.700 0.271 0.000 2.619 175 S HA 0.677 5.147 4.470 -0.000 0.000 0.280 175 S C -1.186 173.347 174.600 -0.113 0.000 1.150 175 S CA -0.626 57.605 58.200 0.052 0.000 0.978 175 S CB 0.323 63.533 63.200 0.018 0.000 1.041 175 S HN 0.536 nan 8.310 nan 0.000 0.485 176 I N 5.342 125.802 120.570 -0.184 0.000 2.389 176 I HA 0.469 4.639 4.170 -0.000 0.000 0.288 176 I C -0.763 175.261 176.117 -0.156 0.000 0.999 176 I CA -0.808 60.331 61.300 -0.268 0.000 1.129 176 I CB 1.501 39.292 38.000 -0.350 0.000 1.288 176 I HN 0.457 nan 8.210 nan 0.000 0.444 177 I N 5.701 126.190 120.570 -0.135 0.000 2.354 177 I HA 0.326 4.496 4.170 -0.000 0.000 0.292 177 I C -0.286 175.780 176.117 -0.085 0.000 0.989 177 I CA -0.670 60.575 61.300 -0.092 0.000 1.188 177 I CB 1.253 39.206 38.000 -0.077 0.000 1.342 177 I HN 0.497 nan 8.210 nan 0.000 0.457 178 N N 6.895 125.554 118.700 -0.069 0.000 2.444 178 N HA 0.323 5.063 4.740 -0.000 0.000 0.262 178 N C -0.363 175.116 175.510 -0.051 0.000 0.974 178 N CA -0.672 52.341 53.050 -0.062 0.000 0.933 178 N CB 1.629 40.080 38.487 -0.060 0.000 1.137 178 N HN 0.335 nan 8.380 nan 0.000 0.498 179 M N 2.716 122.288 119.600 -0.047 0.000 2.350 179 M HA 0.091 4.571 4.480 -0.000 0.000 0.338 179 M C 0.684 176.955 176.300 -0.049 0.000 1.559 179 M CA -0.202 55.074 55.300 -0.039 0.000 1.217 179 M CB -0.733 31.850 32.600 -0.029 0.000 1.808 179 M HN 0.297 nan 8.290 nan 0.000 0.458 180 V N 0.080 119.964 119.914 -0.050 0.000 4.251 180 V HA 0.724 4.844 4.120 -0.000 0.000 0.277 180 V C -0.238 175.824 176.094 -0.052 0.000 1.292 180 V CA -0.729 61.531 62.300 -0.067 0.000 0.841 180 V CB 1.493 33.276 31.823 -0.066 0.000 1.273 180 V HN 0.652 nan 8.190 nan 0.000 0.441 181 D N -1.432 118.935 120.400 -0.055 0.000 2.936 181 D HA 0.648 5.288 4.640 -0.000 0.000 0.238 181 D C 0.414 176.702 176.300 -0.020 0.000 1.248 181 D CA 0.055 54.042 54.000 -0.021 0.000 0.903 181 D CB 2.092 42.901 40.800 0.014 0.000 1.544 181 D HN 0.809 nan 8.370 nan 0.000 0.543 182 A N 3.734 126.549 122.820 -0.009 0.000 2.066 182 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 182 A C 1.522 179.093 177.584 -0.022 0.000 1.157 182 A CA 0.888 52.919 52.037 -0.011 0.000 0.670 182 A CB -0.139 18.863 19.000 0.003 0.000 0.804 182 A HN 0.557 nan 8.150 nan 0.000 0.453 183 M N 0.281 119.875 119.600 -0.011 0.000 2.431 183 M HA 0.035 4.515 4.480 -0.000 0.000 0.237 183 M C 1.622 177.911 176.300 -0.018 0.000 1.130 183 M CA 1.182 56.458 55.300 -0.039 0.000 1.002 183 M CB -1.225 31.360 32.600 -0.026 0.000 1.524 183 M HN 0.544 nan 8.290 nan 0.000 0.482 184 T N -1.728 112.824 114.554 -0.004 0.000 3.007 184 T HA -0.033 4.317 4.350 -0.000 0.000 0.270 184 T C 1.442 176.136 174.700 -0.009 0.000 1.107 184 T CA 0.969 63.072 62.100 0.005 0.000 1.118 184 T CB -0.256 68.591 68.868 -0.035 0.000 0.889 184 T HN 0.219 nan 8.240 nan 0.000 0.506 185 N N 1.784 120.468 118.700 -0.027 0.000 2.494 185 N HA 0.027 4.767 4.740 -0.000 0.000 0.182 185 N C 0.372 175.864 175.510 -0.030 0.000 1.076 185 N CA 0.517 53.550 53.050 -0.028 0.000 0.908 185 N CB -0.007 38.459 38.487 -0.035 0.000 0.967 185 N HN 0.648 nan 8.380 nan 0.000 0.449 186 Q N 0.468 120.242 119.800 -0.042 0.000 2.849 186 Q HA 0.338 4.678 4.340 -0.000 0.000 0.289 186 Q C -2.538 173.452 176.000 -0.017 0.000 1.012 186 Q CA -1.582 54.192 55.803 -0.049 0.000 0.899 186 Q CB 1.377 30.047 28.738 -0.114 0.000 1.235 186 Q HN 0.058 nan 8.270 nan 0.000 0.457 187 P HA -0.079 nan 4.420 nan 0.000 0.267 187 P C -0.796 176.555 177.300 0.084 0.000 1.200 187 P CA -0.443 62.698 63.100 0.068 0.000 0.772 187 P CB 0.554 32.302 31.700 0.081 0.000 0.855 188 L N 4.172 125.459 121.223 0.107 0.000 2.360 188 L HA 0.180 4.520 4.340 -0.000 0.000 0.276 188 L C -0.306 176.689 176.870 0.208 0.000 1.121 188 L CA -0.518 54.380 54.840 0.095 0.000 0.845 188 L CB -0.150 41.855 42.059 -0.091 0.000 1.143 188 L HN 0.208 nan 8.230 nan 0.000 0.452 189 L N 6.487 127.826 121.223 0.193 0.000 2.584 189 L HA 0.343 4.683 4.340 -0.000 0.000 0.272 189 L C 1.165 178.193 176.870 0.263 0.000 1.195 189 L CA 1.613 56.565 54.840 0.187 0.000 0.920 189 L CB 0.170 42.308 42.059 0.132 0.000 1.173 189 L HN 0.902 nan 8.230 nan 0.000 0.489 190 G N 3.303 112.213 108.800 0.182 0.000 2.176 190 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.232 190 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.232 190 G C 0.136 175.009 174.900 -0.044 0.000 0.986 190 G CA 0.242 45.377 45.100 0.058 0.000 0.643 190 G HN 0.583 nan 8.290 nan 0.000 0.522 191 Y N 1.375 121.695 120.300 0.035 0.000 2.781 191 Y HA 0.387 4.937 4.550 -0.000 0.000 0.326 191 Y C 2.166 178.129 175.900 0.104 0.000 1.019 191 Y CA 0.472 58.597 58.100 0.041 0.000 1.372 191 Y CB 0.323 38.813 38.460 0.051 0.000 1.260 191 Y HN 0.168 nan 8.280 nan 0.000 0.546 192 T N 0.227 114.867 114.554 0.144 0.000 2.708 192 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 192 T C 2.068 176.820 174.700 0.086 0.000 1.037 192 T CA 1.446 63.616 62.100 0.116 0.000 1.146 192 T CB 0.010 68.928 68.868 0.083 0.000 0.865 192 T HN 0.281 nan 8.240 nan 0.000 0.435 193 I N 0.507 121.115 120.570 0.063 0.000 2.226 193 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 193 I C 2.223 178.236 176.117 -0.174 0.000 1.100 193 I CA 1.531 62.827 61.300 -0.007 0.000 1.374 193 I CB -1.251 36.773 38.000 0.039 0.000 1.057 193 I HN 0.327 nan 8.210 nan 0.000 0.413 194 Y N 2.305 122.518 120.300 -0.145 0.000 2.128 194 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 194 Y C 2.723 178.568 175.900 -0.090 0.000 1.154 194 Y CA 2.546 60.579 58.100 -0.112 0.000 1.149 194 Y CB -0.648 37.874 38.460 0.104 0.000 0.976 194 Y HN 0.101 nan 8.280 nan 0.000 0.505 195 T N 1.426 115.989 114.554 0.014 0.000 2.652 195 T HA -0.283 4.067 4.350 -0.000 0.000 0.267 195 T C 1.905 176.483 174.700 -0.204 0.000 1.039 195 T CA 2.241 64.280 62.100 -0.102 0.000 1.153 195 T CB -0.450 68.469 68.868 0.085 0.000 0.863 195 T HN 0.395 nan 8.240 nan 0.000 0.428 196 M N 1.022 120.536 119.600 -0.143 0.000 2.106 196 M HA -0.142 4.338 4.480 -0.000 0.000 0.259 196 M C 2.818 178.949 176.300 -0.282 0.000 1.068 196 M CA 1.820 57.055 55.300 -0.108 0.000 1.100 196 M CB -0.554 32.089 32.600 0.072 0.000 1.351 196 M HN 0.346 nan 8.290 nan 0.000 0.404 197 A N 0.135 122.556 122.820 -0.665 0.000 1.902 197 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 197 A C 2.145 179.485 177.584 -0.406 0.000 1.181 197 A CA 1.494 53.090 52.037 -0.734 0.000 0.623 197 A CB -0.413 18.082 19.000 -0.842 0.000 0.818 197 A HN 0.270 nan 8.150 nan 0.000 0.443 198 K N -0.354 119.763 120.400 -0.471 0.000 2.097 198 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 198 K C 2.112 178.590 176.600 -0.203 0.000 1.050 198 K CA 1.181 57.255 56.287 -0.356 0.000 0.938 198 K CB -1.158 31.069 32.500 -0.454 0.000 0.718 198 K HN 0.470 nan 8.250 nan 0.000 0.442 199 G N 1.392 110.090 108.800 -0.170 0.000 2.476 199 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 199 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 199 G C 1.729 176.593 174.900 -0.060 0.000 1.164 199 G CA 1.538 46.585 45.100 -0.088 0.000 0.768 199 G HN 0.384 nan 8.290 nan 0.000 0.560 200 A N 0.308 123.102 122.820 -0.044 0.000 1.883 200 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 200 A C 2.392 179.953 177.584 -0.038 0.000 1.186 200 A CA 1.847 53.880 52.037 -0.006 0.000 0.624 200 A CB -0.528 18.520 19.000 0.079 0.000 0.822 200 A HN 0.438 nan 8.150 nan 0.000 0.444 201 L N 0.116 121.297 121.223 -0.070 0.000 2.046 201 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 201 L C 2.216 179.053 176.870 -0.055 0.000 1.077 201 L CA 2.355 57.155 54.840 -0.066 0.000 0.747 201 L CB -0.804 41.197 42.059 -0.096 0.000 0.896 201 L HN 0.544 nan 8.230 nan 0.000 0.432 202 E N -0.719 119.443 120.200 -0.063 0.000 2.049 202 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 202 E C 2.063 178.642 176.600 -0.035 0.000 1.007 202 E CA 1.205 57.576 56.400 -0.048 0.000 0.809 202 E CB -0.630 29.041 29.700 -0.050 0.000 0.749 202 E HN 0.678 nan 8.360 nan 0.000 0.450 203 G N 1.464 110.245 108.800 -0.032 0.000 2.476 203 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 203 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 203 G C 1.556 176.446 174.900 -0.017 0.000 1.164 203 G CA 0.900 45.985 45.100 -0.025 0.000 0.768 203 G HN 0.180 nan 8.290 nan 0.000 0.560 204 L N 1.041 122.255 121.223 -0.014 0.000 2.079 204 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 204 L C 2.863 179.733 176.870 0.001 0.000 1.081 204 L CA 2.689 57.535 54.840 0.009 0.000 0.752 204 L CB -1.041 41.031 42.059 0.021 0.000 0.896 204 L HN 0.202 nan 8.230 nan 0.000 0.433 205 T N -0.255 114.288 114.554 -0.018 0.000 2.684 205 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 205 T C 1.984 176.670 174.700 -0.022 0.000 1.036 205 T CA 1.835 63.919 62.100 -0.027 0.000 1.148 205 T CB -0.201 68.646 68.868 -0.034 0.000 0.863 205 T HN 0.395 nan 8.240 nan 0.000 0.436 206 R N 0.630 121.118 120.500 -0.019 0.000 2.062 206 R HA -0.006 4.334 4.340 -0.000 0.000 0.231 206 R C 2.992 179.287 176.300 -0.010 0.000 1.136 206 R CA 1.398 57.488 56.100 -0.017 0.000 0.948 206 R CB -0.665 29.625 30.300 -0.016 0.000 0.845 206 R HN 0.234 nan 8.270 nan 0.000 0.430 207 S N 0.493 116.192 115.700 -0.002 0.000 2.353 207 S HA -0.181 4.289 4.470 -0.000 0.000 0.222 207 S C 2.088 176.698 174.600 0.017 0.000 1.035 207 S CA 1.448 59.654 58.200 0.010 0.000 1.025 207 S CB -0.225 62.987 63.200 0.021 0.000 0.902 207 S HN 0.464 nan 8.310 nan 0.000 0.440 208 A N 1.338 124.170 122.820 0.019 0.000 1.908 208 A HA 0.100 4.420 4.320 -0.000 0.000 0.218 208 A C 2.427 180.009 177.584 -0.004 0.000 1.181 208 A CA 2.015 54.060 52.037 0.012 0.000 0.627 208 A CB -1.370 17.630 19.000 0.001 0.000 0.818 208 A HN 0.724 nan 8.150 nan 0.000 0.445 209 A N -0.531 122.280 122.820 -0.015 0.000 1.883 209 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 209 A C 2.167 179.740 177.584 -0.019 0.000 1.186 209 A CA 1.868 53.891 52.037 -0.024 0.000 0.624 209 A CB -0.687 18.293 19.000 -0.033 0.000 0.822 209 A HN 0.625 nan 8.150 nan 0.000 0.444 210 L N -0.389 120.826 121.223 -0.014 0.000 2.017 210 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 210 L C 2.358 179.227 176.870 -0.002 0.000 1.073 210 L CA 2.611 57.444 54.840 -0.011 0.000 0.745 210 L CB -0.482 41.573 42.059 -0.007 0.000 0.894 210 L HN 0.590 nan 8.230 nan 0.000 0.432 211 E N -1.006 119.198 120.200 0.007 0.000 2.208 211 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 211 E C 1.843 178.451 176.600 0.012 0.000 0.988 211 E CA 0.670 57.078 56.400 0.014 0.000 0.828 211 E CB 0.018 29.733 29.700 0.026 0.000 0.763 211 E HN 0.539 nan 8.360 nan 0.000 0.478 212 L N -0.294 120.935 121.223 0.010 0.000 2.607 212 L HA 0.275 4.615 4.340 -0.000 0.000 0.228 212 L C 2.118 178.995 176.870 0.013 0.000 1.123 212 L CA 0.094 54.942 54.840 0.014 0.000 0.890 212 L CB 0.120 42.193 42.059 0.023 0.000 1.103 212 L HN 0.105 nan 8.230 nan 0.000 0.468 213 A N 1.581 124.402 122.820 0.002 0.000 1.883 213 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 213 A C 0.005 177.594 177.584 0.009 0.000 1.186 213 A CA 1.591 53.626 52.037 -0.003 0.000 0.624 213 A CB -1.611 17.377 19.000 -0.021 0.000 0.822 213 A HN 0.275 nan 8.150 nan 0.000 0.444 214 P HA -0.113 nan 4.420 nan 0.000 0.218 214 P C 0.983 178.295 177.300 0.021 0.000 1.148 214 P CA 0.879 63.987 63.100 0.014 0.000 0.822 214 P CB -0.105 31.600 31.700 0.009 0.000 0.784 215 L N -1.305 119.928 121.223 0.017 0.000 2.612 215 L HA 0.102 4.442 4.340 -0.000 0.000 0.230 215 L C 0.497 177.406 176.870 0.066 0.000 1.140 215 L CA 0.240 55.090 54.840 0.017 0.000 0.896 215 L CB -0.770 41.270 42.059 -0.032 0.000 1.065 215 L HN 0.003 nan 8.230 nan 0.000 0.447 216 Q N 0.085 119.929 119.800 0.073 0.000 2.481 216 Q HA -0.208 4.132 4.340 -0.000 0.000 0.272 216 Q C -0.217 175.879 176.000 0.160 0.000 1.157 216 Q CA 0.636 56.503 55.803 0.107 0.000 0.935 216 Q CB -1.657 27.162 28.738 0.135 0.000 1.338 216 Q HN 0.506 nan 8.270 nan 0.000 0.494 217 I N 1.235 121.876 120.570 0.119 0.000 2.315 217 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 217 I C 0.596 176.756 176.117 0.072 0.000 1.006 217 I CA -0.292 61.099 61.300 0.152 0.000 1.265 217 I CB 0.962 39.043 38.000 0.136 0.000 1.387 217 I HN 0.019 nan 8.210 nan 0.000 0.475 218 R N 5.048 125.586 120.500 0.064 0.000 2.404 218 R HA 0.660 5.000 4.340 -0.000 0.000 0.291 218 R C -1.083 175.197 176.300 -0.034 0.000 1.025 218 R CA -0.705 55.395 56.100 0.001 0.000 0.991 218 R CB 1.816 32.111 30.300 -0.008 0.000 1.053 218 R HN 0.350 nan 8.270 nan 0.000 0.479 219 V N 3.478 123.363 119.914 -0.047 0.000 2.409 219 V HA 0.359 4.479 4.120 -0.000 0.000 0.290 219 V C -0.561 175.501 176.094 -0.053 0.000 1.017 219 V CA -0.947 61.314 62.300 -0.064 0.000 0.841 219 V CB 1.342 33.130 31.823 -0.059 0.000 1.003 219 V HN 0.772 nan 8.190 nan 0.000 0.426 220 N N 2.312 120.979 118.700 -0.056 0.000 2.405 220 N HA 0.701 5.441 4.740 -0.000 0.000 0.285 220 N C -0.201 175.285 175.510 -0.041 0.000 1.262 220 N CA -0.377 52.649 53.050 -0.040 0.000 0.773 220 N CB 2.885 41.355 38.487 -0.028 0.000 1.490 220 N HN 0.778 nan 8.380 nan 0.000 0.486 221 G N -0.392 108.391 108.800 -0.029 0.000 2.420 221 G HA2 0.582 4.542 3.960 -0.000 0.000 0.331 221 G HA3 0.582 4.542 3.960 -0.000 0.000 0.331 221 G C -0.939 173.950 174.900 -0.017 0.000 1.168 221 G CA -0.333 44.749 45.100 -0.030 0.000 0.936 221 G HN 0.262 nan 8.290 nan 0.000 0.479 222 V N 0.564 120.467 119.914 -0.020 0.000 2.540 222 V HA 0.784 4.904 4.120 -0.000 0.000 0.302 222 V C 0.456 176.539 176.094 -0.017 0.000 1.035 222 V CA -0.471 61.823 62.300 -0.009 0.000 0.873 222 V CB 1.949 33.770 31.823 -0.003 0.000 0.992 222 V HN 1.017 nan 8.190 nan 0.000 0.428 223 G N 5.414 114.206 108.800 -0.013 0.000 2.660 223 G HA2 0.665 4.625 3.960 -0.000 0.000 0.305 223 G HA3 0.665 4.625 3.960 -0.000 0.000 0.305 223 G C -3.093 171.801 174.900 -0.011 0.000 1.329 223 G CA -1.473 43.617 45.100 -0.017 0.000 1.000 223 G HN 0.493 nan 8.290 nan 0.000 0.514 224 P HA 0.221 nan 4.420 nan 0.000 0.274 224 P C 0.923 178.220 177.300 -0.005 0.000 1.237 224 P CA -0.022 63.068 63.100 -0.016 0.000 0.793 224 P CB 1.811 33.490 31.700 -0.035 0.000 0.977 225 G N 1.185 109.991 108.800 0.010 0.000 2.726 225 G HA2 0.239 4.199 3.960 -0.000 0.000 0.221 225 G HA3 0.239 4.199 3.960 -0.000 0.000 0.221 225 G C -0.453 174.447 174.900 -0.001 0.000 1.327 225 G CA -0.000 45.139 45.100 0.065 0.000 0.884 225 G HN 0.370 nan 8.290 nan 0.000 0.581 226 L N 1.340 122.518 121.223 -0.075 0.000 2.356 226 L HA 0.613 4.953 4.340 -0.000 0.000 0.277 226 L C -1.051 175.756 176.870 -0.104 0.000 0.996 226 L CA -0.452 54.309 54.840 -0.131 0.000 0.822 226 L CB 2.420 44.337 42.059 -0.237 0.000 1.256 226 L HN 0.105 nan 8.230 nan 0.000 0.413 227 S N 0.846 116.490 115.700 -0.094 0.000 2.541 227 S HA 0.423 4.893 4.470 -0.000 0.000 0.280 227 S C -0.182 174.379 174.600 -0.065 0.000 1.112 227 S CA -0.774 57.384 58.200 -0.069 0.000 0.925 227 S CB 2.345 65.513 63.200 -0.054 0.000 1.067 227 S HN 0.702 nan 8.310 nan 0.000 0.479 228 V N 0.623 120.506 119.914 -0.051 0.000 5.882 228 V HA -0.203 3.917 4.120 -0.000 0.000 0.179 228 V C -0.042 176.030 176.094 -0.038 0.000 0.704 228 V CA 0.383 62.660 62.300 -0.039 0.000 0.539 228 V CB -2.245 29.562 31.823 -0.026 0.000 0.377 228 V HN 0.750 nan 8.190 nan 0.000 0.413 229 L N 2.468 123.664 121.223 -0.046 0.000 2.474 229 L HA 0.575 4.915 4.340 -0.000 0.000 0.259 229 L C 0.805 177.665 176.870 -0.018 0.000 1.232 229 L CA 0.112 54.926 54.840 -0.044 0.000 0.821 229 L CB 1.128 43.146 42.059 -0.068 0.000 1.108 229 L HN 0.553 nan 8.230 nan 0.000 0.495 237 V N -1.831 118.151 119.914 0.114 0.000 2.407 237 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 237 V C 1.663 177.915 176.094 0.263 0.000 1.055 237 V CA 2.848 65.237 62.300 0.148 0.000 1.049 237 V CB -0.203 31.700 31.823 0.133 0.000 0.662 237 V HN 0.966 nan 8.190 nan 0.000 0.455 238 W N -0.451 120.863 121.300 0.023 0.000 3.418 238 W HA 0.109 4.769 4.660 -0.000 0.000 0.152 238 W C 0.604 177.138 176.519 0.025 0.000 0.796 238 W CA 0.590 57.947 57.345 0.021 0.000 1.358 238 W CB -0.119 29.351 29.460 0.017 0.000 0.546 238 W HN 0.419 nan 8.180 nan 0.000 0.897 239 E N 0.068 120.157 120.200 -0.184 0.000 2.320 239 E HA -0.180 4.170 4.350 -0.000 0.000 0.234 239 E C 0.543 176.682 176.600 -0.767 0.000 1.183 239 E CA 1.290 57.478 56.400 -0.353 0.000 0.713 239 E CB -1.503 28.095 29.700 -0.170 0.000 1.226 239 E HN 0.550 nan 8.360 nan 0.000 0.382 240 G N -0.386 107.481 108.800 -1.555 0.000 2.848 240 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.213 240 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.213 240 G C 0.793 175.076 174.900 -1.028 0.000 1.101 240 G CA 0.262 44.203 45.100 -1.932 0.000 0.778 240 G HN 0.536 nan 8.290 nan 0.000 0.536 241 H N 0.112 118.703 119.070 -0.799 0.000 2.562 241 H HA 0.200 4.756 4.556 -0.000 0.000 0.274 241 H C 2.423 177.560 175.328 -0.319 0.000 1.038 241 H CA -0.163 55.685 56.048 -0.334 0.000 1.161 241 H CB 0.337 30.020 29.762 -0.131 0.000 1.318 241 H HN 0.241 nan 8.280 nan 0.000 0.617 242 R N 0.205 120.500 120.500 -0.342 0.000 2.089 242 R HA -0.126 4.214 4.340 -0.000 0.000 0.222 242 R C 2.569 178.686 176.300 -0.306 0.000 1.151 242 R CA 1.644 57.547 56.100 -0.330 0.000 0.908 242 R CB -0.215 29.913 30.300 -0.285 0.000 0.813 242 R HN 0.283 nan 8.270 nan 0.000 0.440 243 S N 0.880 116.444 115.700 -0.227 0.000 2.481 243 S HA -0.153 4.317 4.470 -0.000 0.000 0.253 243 S C 1.410 175.944 174.600 -0.111 0.000 0.998 243 S CA 1.155 59.273 58.200 -0.136 0.000 0.972 243 S CB -0.280 62.874 63.200 -0.075 0.000 0.751 243 S HN 0.211 nan 8.310 nan 0.000 0.515 244 K N 1.057 121.369 120.400 -0.147 0.000 2.442 244 K HA 0.178 4.498 4.320 -0.000 0.000 0.198 244 K C 0.358 176.922 176.600 -0.060 0.000 1.042 244 K CA 0.130 56.379 56.287 -0.063 0.000 0.958 244 K CB -0.780 31.714 32.500 -0.010 0.000 0.766 244 K HN 0.399 nan 8.250 nan 0.000 0.474 245 V N 3.385 123.154 119.914 -0.242 0.000 2.479 245 V HA -0.002 4.118 4.120 -0.000 0.000 0.281 245 V C -1.424 174.624 176.094 -0.077 0.000 1.031 245 V CA -0.875 61.312 62.300 -0.189 0.000 1.038 245 V CB 0.962 32.608 31.823 -0.295 0.000 0.981 245 V HN 0.041 nan 8.190 nan 0.000 0.478 246 P HA -0.108 nan 4.420 nan 0.000 0.214 246 P C 0.383 177.612 177.300 -0.119 0.000 1.163 246 P CA 0.632 63.701 63.100 -0.052 0.000 0.883 246 P CB 0.165 31.844 31.700 -0.035 0.000 0.788 247 L N -0.267 120.839 121.223 -0.195 0.000 2.315 247 L HA 0.125 4.465 4.340 -0.000 0.000 0.283 247 L C 0.013 176.660 176.870 -0.372 0.000 1.089 247 L CA -0.097 54.487 54.840 -0.428 0.000 0.833 247 L CB -1.118 40.589 42.059 -0.586 0.000 1.170 247 L HN 0.167 nan 8.230 nan 0.000 0.442 248 Y N 2.039 122.316 120.300 -0.039 0.000 4.784 248 Y HA -0.382 4.168 4.550 -0.000 0.000 0.278 248 Y C 1.167 177.034 175.900 -0.056 0.000 0.980 248 Y CA 0.749 58.822 58.100 -0.044 0.000 1.845 248 Y CB -2.340 36.092 38.460 -0.047 0.000 1.177 248 Y HN 0.729 nan 8.280 nan 0.000 0.460 249 Q N -0.468 119.355 119.800 0.038 0.000 2.451 249 Q HA -0.225 4.115 4.340 -0.000 0.000 0.305 249 Q C 0.215 176.195 176.000 -0.033 0.000 1.345 249 Q CA 1.719 57.509 55.803 -0.022 0.000 0.854 249 Q CB -1.163 27.566 28.738 -0.015 0.000 1.162 249 Q HN 0.830 nan 8.270 nan 0.000 0.440 250 R N -1.103 119.384 120.500 -0.022 0.000 2.710 250 R HA 0.601 4.941 4.340 -0.000 0.000 0.270 250 R C -1.181 175.072 176.300 -0.078 0.000 1.021 250 R CA -0.953 55.115 56.100 -0.054 0.000 0.889 250 R CB 1.180 31.468 30.300 -0.020 0.000 1.243 250 R HN 0.028 nan 8.270 nan 0.000 0.464 251 D N 1.262 121.595 120.400 -0.111 0.000 2.361 251 D HA 0.040 4.680 4.640 -0.000 0.000 0.239 251 D C -0.060 176.207 176.300 -0.055 0.000 1.200 251 D CA -0.288 53.645 54.000 -0.111 0.000 0.915 251 D CB 0.872 41.601 40.800 -0.119 0.000 1.170 251 D HN 0.628 nan 8.370 nan 0.000 0.444 252 S N -0.327 115.347 115.700 -0.044 0.000 2.655 252 S HA 0.362 4.832 4.470 -0.000 0.000 0.265 252 S C 0.382 174.963 174.600 -0.032 0.000 1.240 252 S CA -0.685 57.504 58.200 -0.018 0.000 0.986 252 S CB 0.794 63.990 63.200 -0.007 0.000 0.985 252 S HN 0.707 nan 8.310 nan 0.000 0.562 253 S N 0.255 115.938 115.700 -0.029 0.000 2.693 253 S HA 0.661 5.131 4.470 -0.000 0.000 0.276 253 S C 1.301 175.888 174.600 -0.022 0.000 1.192 253 S CA -0.465 57.716 58.200 -0.031 0.000 0.994 253 S CB 0.710 63.888 63.200 -0.036 0.000 1.012 253 S HN 1.272 nan 8.310 nan 0.000 0.550 254 A N 1.372 124.181 122.820 -0.019 0.000 1.877 254 A HA 0.137 4.457 4.320 -0.000 0.000 0.216 254 A C 2.399 179.978 177.584 -0.008 0.000 1.186 254 A CA 1.908 53.937 52.037 -0.013 0.000 0.620 254 A CB -1.755 17.239 19.000 -0.009 0.000 0.822 254 A HN 1.383 nan 8.150 nan 0.000 0.443 255 A N -0.295 122.520 122.820 -0.008 0.000 1.902 255 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 255 A C 1.852 179.436 177.584 -0.000 0.000 1.181 255 A CA 1.705 53.740 52.037 -0.002 0.000 0.623 255 A CB -0.604 18.393 19.000 -0.005 0.000 0.818 255 A HN 0.634 nan 8.150 nan 0.000 0.443 256 E N -0.621 119.576 120.200 -0.005 0.000 2.273 256 E HA -0.131 4.219 4.350 -0.000 0.000 0.198 256 E C 1.748 178.352 176.600 0.008 0.000 1.002 256 E CA 1.278 57.679 56.400 0.003 0.000 0.828 256 E CB -0.124 29.580 29.700 0.006 0.000 0.747 256 E HN 0.496 nan 8.360 nan 0.000 0.491 257 V N 0.092 120.008 119.914 0.003 0.000 2.581 257 V HA -0.153 3.967 4.120 -0.000 0.000 0.240 257 V C 2.316 178.416 176.094 0.010 0.000 1.054 257 V CA 1.383 63.686 62.300 0.004 0.000 1.076 257 V CB -0.031 31.789 31.823 -0.006 0.000 0.748 257 V HN 0.310 nan 8.190 nan 0.000 0.474 258 S N 0.330 116.035 115.700 0.007 0.000 2.382 258 S HA -0.251 4.219 4.470 -0.000 0.000 0.228 258 S C 1.601 176.215 174.600 0.024 0.000 1.027 258 S CA 1.618 59.823 58.200 0.009 0.000 0.991 258 S CB -0.606 62.597 63.200 0.005 0.000 0.823 258 S HN 0.538 nan 8.310 nan 0.000 0.469 259 D N 1.744 122.162 120.400 0.030 0.000 2.158 259 D HA -0.077 4.563 4.640 -0.000 0.000 0.197 259 D C 2.090 178.442 176.300 0.087 0.000 0.995 259 D CA 1.182 55.212 54.000 0.050 0.000 0.846 259 D CB -0.621 40.198 40.800 0.033 0.000 0.941 259 D HN 0.383 nan 8.370 nan 0.000 0.456 260 V N 0.643 120.599 119.914 0.070 0.000 2.295 260 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 260 V C 2.703 178.874 176.094 0.128 0.000 1.049 260 V CA 1.093 63.459 62.300 0.110 0.000 1.024 260 V CB -0.609 31.252 31.823 0.064 0.000 0.648 260 V HN 0.061 nan 8.190 nan 0.000 0.447 261 V N -0.124 119.825 119.914 0.059 0.000 2.255 261 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 261 V C 2.299 178.395 176.094 0.004 0.000 1.051 261 V CA 2.228 64.538 62.300 0.017 0.000 1.018 261 V CB -0.652 31.162 31.823 -0.015 0.000 0.641 261 V HN 0.397 nan 8.190 nan 0.000 0.445 262 I N -0.581 120.000 120.570 0.018 0.000 2.208 262 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 262 I C 2.182 178.332 176.117 0.054 0.000 1.097 262 I CA 1.683 62.989 61.300 0.010 0.000 1.363 262 I CB -0.664 37.356 38.000 0.033 0.000 1.051 262 I HN 0.358 nan 8.210 nan 0.000 0.413 263 F N 0.736 120.685 119.950 -0.001 0.000 2.134 263 F HA -0.195 4.331 4.527 -0.000 0.000 0.299 263 F C 2.164 177.972 175.800 0.013 0.000 1.097 263 F CA 1.644 59.650 58.000 0.011 0.000 1.264 263 F CB -0.433 38.573 39.000 0.010 0.000 1.001 263 F HN -0.060 nan 8.300 nan 0.000 0.479 264 L N -0.748 120.384 121.223 -0.153 0.000 2.265 264 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 264 L C 2.396 179.128 176.870 -0.231 0.000 1.117 264 L CA 0.828 55.520 54.840 -0.247 0.000 0.782 264 L CB -0.769 41.268 42.059 -0.037 0.000 0.914 264 L HN 0.319 nan 8.230 nan 0.000 0.441 265 C N -0.786 118.417 119.300 -0.162 0.000 2.464 265 C HA -0.007 4.453 4.460 -0.000 0.000 0.278 265 C C 1.924 176.869 174.990 -0.074 0.000 1.375 265 C CA 0.055 59.011 59.018 -0.103 0.000 1.761 265 C CB -0.774 26.895 27.740 -0.120 0.000 1.944 265 C HN 0.580 nan 8.230 nan 0.000 0.509 266 S N 1.265 116.875 115.700 -0.150 0.000 2.585 266 S HA 0.126 4.596 4.470 -0.000 0.000 0.273 266 S C 1.139 175.647 174.600 -0.154 0.000 1.339 266 S CA 0.376 58.508 58.200 -0.113 0.000 1.028 266 S CB 0.867 63.998 63.200 -0.114 0.000 0.906 266 S HN 0.598 nan 8.310 nan 0.000 0.528 267 S N 1.524 117.178 115.700 -0.077 0.000 2.474 267 S HA -0.069 4.401 4.470 -0.000 0.000 0.235 267 S C 1.381 175.944 174.600 -0.063 0.000 0.997 267 S CA 0.483 58.648 58.200 -0.058 0.000 0.949 267 S CB -0.514 62.666 63.200 -0.034 0.000 0.766 267 S HN 0.773 nan 8.310 nan 0.000 0.517 268 K N 1.269 121.618 120.400 -0.086 0.000 2.280 268 K HA 0.093 4.413 4.320 -0.000 0.000 0.202 268 K C 1.531 178.069 176.600 -0.102 0.000 1.047 268 K CA 1.084 57.349 56.287 -0.036 0.000 0.942 268 K CB -0.265 32.286 32.500 0.086 0.000 0.739 268 K HN 0.538 nan 8.250 nan 0.000 0.457 269 A N 1.575 124.204 122.820 -0.317 0.000 2.507 269 A HA 0.032 4.352 4.320 -0.000 0.000 0.270 269 A C 1.420 178.946 177.584 -0.097 0.000 1.318 269 A CA -0.265 51.596 52.037 -0.293 0.000 0.924 269 A CB -0.219 18.382 19.000 -0.665 0.000 1.061 269 A HN 0.287 nan 8.150 nan 0.000 0.516 270 K N -1.712 118.671 120.400 -0.028 0.000 2.360 270 K HA -0.156 4.164 4.320 -0.000 0.000 0.201 270 K C 1.202 177.862 176.600 0.100 0.000 1.046 270 K CA 1.667 57.971 56.287 0.029 0.000 0.945 270 K CB -0.389 32.135 32.500 0.040 0.000 0.750 270 K HN 0.405 nan 8.250 nan 0.000 0.464 271 Y N 1.436 121.730 120.300 -0.010 0.000 2.462 271 Y HA 0.339 4.889 4.550 -0.000 0.000 0.261 271 Y C 0.069 175.975 175.900 0.009 0.000 1.146 271 Y CA -0.920 57.184 58.100 0.006 0.000 1.283 271 Y CB 0.550 39.019 38.460 0.015 0.000 1.090 271 Y HN -0.104 nan 8.280 nan 0.000 0.526 272 I N 1.192 121.794 120.570 0.054 0.000 2.396 272 I HA 0.175 4.345 4.170 -0.000 0.000 0.289 272 I C 0.239 176.325 176.117 -0.052 0.000 1.056 272 I CA 0.333 61.637 61.300 0.006 0.000 1.365 272 I CB 0.676 38.703 38.000 0.044 0.000 1.407 272 I HN -0.050 nan 8.210 nan 0.000 0.509 273 T N 3.692 118.199 114.554 -0.077 0.000 2.982 273 T HA 0.543 4.893 4.350 -0.000 0.000 0.321 273 T C 0.278 174.944 174.700 -0.057 0.000 1.229 273 T CA 0.257 62.315 62.100 -0.070 0.000 1.044 273 T CB 1.463 70.277 68.868 -0.089 0.000 1.184 273 T HN 0.967 nan 8.240 nan 0.000 0.477 274 G N 2.338 111.113 108.800 -0.043 0.000 2.136 274 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.242 274 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.242 274 G C 0.172 175.057 174.900 -0.024 0.000 0.989 274 G CA 0.809 45.888 45.100 -0.034 0.000 0.682 274 G HN 1.536 nan 8.290 nan 0.000 0.522 275 T N -2.334 112.209 114.554 -0.018 0.000 2.887 275 T HA 0.635 4.985 4.350 -0.000 0.000 0.288 275 T C 0.015 174.711 174.700 -0.007 0.000 1.021 275 T CA -0.254 61.841 62.100 -0.007 0.000 1.000 275 T CB 2.392 71.264 68.868 0.007 0.000 1.034 275 T HN 0.698 nan 8.240 nan 0.000 0.467 276 C N 2.984 122.280 119.300 -0.007 0.000 2.322 276 C HA 0.709 5.169 4.460 -0.000 0.000 0.324 276 C C 0.054 175.044 174.990 0.001 0.000 1.284 276 C CA -0.777 58.236 59.018 -0.008 0.000 1.606 276 C CB 0.422 28.151 27.740 -0.018 0.000 2.251 276 C HN 0.807 nan 8.230 nan 0.000 0.502 277 V N 4.363 124.282 119.914 0.008 0.000 2.328 277 V HA 0.249 4.369 4.120 -0.000 0.000 0.278 277 V C 0.164 176.262 176.094 0.007 0.000 1.021 277 V CA -0.524 61.786 62.300 0.016 0.000 0.838 277 V CB 0.747 32.593 31.823 0.038 0.000 0.999 277 V HN 0.822 nan 8.190 nan 0.000 0.447 278 K N 3.348 123.748 120.400 0.001 0.000 2.401 278 K HA 0.382 4.702 4.320 -0.000 0.000 0.278 278 K C -0.484 176.117 176.600 0.002 0.000 1.018 278 K CA -0.146 56.140 56.287 -0.001 0.000 0.981 278 K CB 1.051 33.548 32.500 -0.005 0.000 0.933 278 K HN 0.477 nan 8.250 nan 0.000 0.477 279 V N 3.930 123.846 119.914 0.003 0.000 2.313 279 V HA 0.059 4.179 4.120 -0.000 0.000 0.262 279 V C -0.345 175.753 176.094 0.007 0.000 1.011 279 V CA -0.473 61.830 62.300 0.005 0.000 0.858 279 V CB 0.348 32.175 31.823 0.006 0.000 1.104 279 V HN 0.932 nan 8.190 nan 0.000 0.456 280 D N 1.367 121.773 120.400 0.010 0.000 2.525 280 D HA 0.156 4.796 4.640 -0.000 0.000 0.231 280 D C 1.376 177.687 176.300 0.018 0.000 1.216 280 D CA 0.441 54.457 54.000 0.027 0.000 0.813 280 D CB 0.657 41.492 40.800 0.059 0.000 1.108 280 D HN 0.620 nan 8.370 nan 0.000 0.524 281 G N 0.516 109.306 108.800 -0.017 0.000 2.203 281 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.263 281 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.263 281 G C 1.253 176.115 174.900 -0.062 0.000 1.012 281 G CA 0.808 45.864 45.100 -0.072 0.000 0.749 281 G HN 1.467 nan 8.290 nan 0.000 0.512 282 G N -2.021 106.770 108.800 -0.014 0.000 2.175 282 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 282 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 282 G C 0.914 175.850 174.900 0.060 0.000 0.982 282 G CA 1.114 46.212 45.100 -0.004 0.000 0.641 282 G HN 1.363 nan 8.290 nan 0.000 0.527 283 Y N 2.726 122.979 120.300 -0.079 0.000 2.207 283 Y HA -0.154 4.396 4.550 -0.000 0.000 0.287 283 Y C 2.818 178.678 175.900 -0.068 0.000 1.156 283 Y CA 2.313 60.364 58.100 -0.081 0.000 1.182 283 Y CB -0.461 37.943 38.460 -0.092 0.000 0.979 283 Y HN 0.624 nan 8.280 nan 0.000 0.521 284 S N -0.922 114.735 115.700 -0.071 0.000 2.555 284 S HA -0.079 4.391 4.470 -0.000 0.000 0.230 284 S C 1.647 176.178 174.600 -0.116 0.000 0.978 284 S CA 0.993 59.105 58.200 -0.147 0.000 0.934 284 S CB -0.789 62.363 63.200 -0.080 0.000 0.766 284 S HN 0.485 nan 8.310 nan 0.000 0.533 285 L N 1.993 123.171 121.223 -0.074 0.000 2.567 285 L HA 0.165 4.505 4.340 -0.000 0.000 0.225 285 L C 1.375 178.209 176.870 -0.060 0.000 1.119 285 L CA 0.234 55.041 54.840 -0.055 0.000 0.871 285 L CB -0.765 41.274 42.059 -0.033 0.000 1.036 285 L HN 0.419 nan 8.230 nan 0.000 0.459 286 T N -0.487 114.014 114.554 -0.088 0.000 2.847 286 T HA 0.578 4.928 4.350 -0.000 0.000 0.279 286 T C 0.033 174.676 174.700 -0.094 0.000 0.984 286 T CA -0.720 61.337 62.100 -0.071 0.000 0.988 286 T CB 1.639 70.484 68.868 -0.038 0.000 1.040 286 T HN 0.324 nan 8.240 nan 0.000 0.528 287 R N -0.290 120.179 120.500 -0.051 0.000 2.764 287 R HA 0.787 5.126 4.340 -0.000 0.000 0.270 287 R C -0.458 175.839 176.300 -0.006 0.000 1.014 287 R CA -1.280 54.797 56.100 -0.038 0.000 0.904 287 R CB 1.062 31.347 30.300 -0.024 0.000 1.236 287 R HN 0.792 nan 8.270 nan 0.000 0.466 288 A N 0.000 122.824 122.820 0.007 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 288 A CA 0.000 52.059 52.037 0.037 0.000 0.836 288 A CB 0.000 19.025 19.000 0.042 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486