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 3h4v_1_D DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPV XXXXXXAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRXXXX XXXXXXXXRE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVDDMX XXVWEGHRSK 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 0.000 174.612 174.700 -0.147 0.000 1.109 5 T CA 0.000 62.045 62.100 -0.091 0.000 1.349 5 T CB 0.000 68.818 68.868 -0.084 0.000 0.612 6 V N 5.147 124.963 119.914 -0.162 0.000 2.455 6 V HA 0.359 4.478 4.120 -0.001 0.000 0.273 6 V C -1.679 174.243 176.094 -0.287 0.000 1.045 6 V CA -1.551 60.602 62.300 -0.247 0.000 0.976 6 V CB 0.573 32.245 31.823 -0.252 0.000 0.993 6 V HN 0.482 nan 8.190 nan 0.000 0.475 7 P HA 0.276 nan 4.420 nan 0.000 0.274 7 P C -0.805 176.383 177.300 -0.187 0.000 1.231 7 P CA -0.186 62.729 63.100 -0.309 0.000 0.790 7 P CB 1.154 32.539 31.700 -0.526 0.000 0.951 8 V N 1.413 121.313 119.914 -0.023 0.000 2.495 8 V HA 0.602 4.722 4.120 -0.001 0.000 0.298 8 V C 0.200 176.391 176.094 0.162 0.000 1.031 8 V CA -0.743 61.538 62.300 -0.032 0.000 0.871 8 V CB 1.398 33.178 31.823 -0.072 0.000 0.988 8 V HN 0.749 nan 8.190 nan 0.000 0.432 9 A N 5.050 127.933 122.820 0.106 0.000 2.287 9 A HA 0.797 5.116 4.320 -0.001 0.000 0.317 9 A C -0.960 176.685 177.584 0.101 0.000 1.220 9 A CA -0.501 51.555 52.037 0.032 0.000 0.835 9 A CB 1.012 19.915 19.000 -0.162 0.000 1.180 9 A HN 0.818 nan 8.150 nan 0.000 0.500 10 L N 4.116 125.425 121.223 0.143 0.000 2.265 10 L HA 0.634 4.974 4.340 -0.001 0.000 0.288 10 L C -0.872 176.055 176.870 0.096 0.000 1.058 10 L CA 0.033 54.968 54.840 0.158 0.000 0.809 10 L CB 1.246 43.427 42.059 0.203 0.000 1.179 10 L HN 0.369 nan 8.230 nan 0.000 0.429 11 V N 4.170 124.149 119.914 0.108 0.000 2.407 11 V HA 0.476 4.595 4.120 -0.001 0.000 0.291 11 V C 0.291 176.463 176.094 0.130 0.000 1.018 11 V CA -0.412 61.937 62.300 0.082 0.000 0.842 11 V CB 1.651 33.516 31.823 0.069 0.000 0.996 11 V HN 0.892 nan 8.190 nan 0.000 0.426 12 T N 0.719 115.320 114.554 0.079 0.000 2.913 12 T HA 0.553 4.902 4.350 -0.001 0.000 0.287 12 T C 1.015 175.831 174.700 0.194 0.000 1.008 12 T CA 0.306 62.449 62.100 0.072 0.000 1.067 12 T CB 1.398 70.149 68.868 -0.195 0.000 0.996 12 T HN 1.933 nan 8.240 nan 0.000 0.513 13 G N 0.905 109.972 108.800 0.445 0.000 2.323 13 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.292 13 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.292 13 G C 0.763 175.792 174.900 0.215 0.000 1.040 13 G CA 0.056 45.347 45.100 0.319 0.000 0.942 13 G HN 1.512 nan 8.290 nan 0.000 0.506 14 A N -0.914 122.039 122.820 0.222 0.000 2.208 14 A HA 0.625 4.944 4.320 -0.001 0.000 0.209 14 A C 2.516 180.163 177.584 0.104 0.000 1.161 14 A CA 1.478 53.602 52.037 0.144 0.000 0.782 14 A CB -0.212 18.875 19.000 0.144 0.000 0.816 14 A HN 1.756 nan 8.150 nan 0.000 0.477 15 A N 0.375 123.261 122.820 0.110 0.000 1.930 15 A HA 0.083 4.402 4.320 -0.001 0.000 0.217 15 A C 1.167 178.772 177.584 0.035 0.000 1.175 15 A CA 1.420 53.489 52.037 0.053 0.000 0.627 15 A CB -0.085 18.937 19.000 0.037 0.000 0.815 15 A HN 0.614 nan 8.150 nan 0.000 0.443 16 K N -3.190 117.241 120.400 0.052 0.000 2.469 16 K HA 0.693 5.013 4.320 -0.001 0.000 0.268 16 K C 0.012 176.637 176.600 0.041 0.000 1.027 16 K CA -1.060 55.249 56.287 0.037 0.000 0.893 16 K CB 1.544 34.063 32.500 0.032 0.000 1.460 16 K HN 0.132 nan 8.250 nan 0.000 0.449 17 R N -0.756 119.763 120.500 0.031 0.000 3.923 17 R HA -0.292 4.047 4.340 -0.001 0.000 0.400 17 R C 1.431 177.749 176.300 0.030 0.000 0.241 17 R CA 1.568 57.686 56.100 0.030 0.000 1.284 17 R CB -1.848 28.472 30.300 0.033 0.000 1.006 17 R HN 0.606 nan 8.270 nan 0.000 0.559 18 L N 0.214 121.454 121.223 0.028 0.000 2.109 18 L HA -0.013 4.327 4.340 -0.001 0.000 0.207 18 L C 2.594 179.483 176.870 0.032 0.000 1.086 18 L CA 1.519 56.374 54.840 0.025 0.000 0.760 18 L CB -0.596 41.472 42.059 0.016 0.000 0.910 18 L HN 0.816 nan 8.230 nan 0.000 0.437 19 G N 0.359 109.186 108.800 0.044 0.000 2.442 19 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.219 19 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.219 19 G C 1.722 176.653 174.900 0.052 0.000 1.141 19 G CA 0.965 46.098 45.100 0.055 0.000 0.763 19 G HN 0.315 nan 8.290 nan 0.000 0.554 20 R N 0.232 120.760 120.500 0.046 0.000 2.073 20 R HA -0.041 4.298 4.340 -0.001 0.000 0.234 20 R C 2.598 178.915 176.300 0.029 0.000 1.134 20 R CA 1.898 58.019 56.100 0.035 0.000 0.952 20 R CB -0.671 29.644 30.300 0.026 0.000 0.850 20 R HN 0.274 nan 8.270 nan 0.000 0.433 21 S N -0.220 115.496 115.700 0.027 0.000 2.419 21 S HA -0.052 4.417 4.470 -0.001 0.000 0.233 21 S C 1.804 176.422 174.600 0.029 0.000 1.016 21 S CA 1.158 59.374 58.200 0.027 0.000 0.974 21 S CB -0.171 63.044 63.200 0.025 0.000 0.786 21 S HN 0.407 nan 8.310 nan 0.000 0.492 22 I N 1.018 121.604 120.570 0.026 0.000 2.277 22 I HA -0.032 4.138 4.170 -0.001 0.000 0.243 22 I C 2.757 178.884 176.117 0.016 0.000 1.094 22 I CA 0.871 62.181 61.300 0.016 0.000 1.393 22 I CB -0.540 37.465 38.000 0.008 0.000 1.078 22 I HN 0.323 nan 8.210 nan 0.000 0.417 23 A N 0.687 123.525 122.820 0.031 0.000 1.892 23 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 23 A C 2.191 179.819 177.584 0.073 0.000 1.188 23 A CA 2.011 54.076 52.037 0.048 0.000 0.631 23 A CB -0.700 18.332 19.000 0.054 0.000 0.822 23 A HN 0.444 nan 8.150 nan 0.000 0.447 24 E N -1.008 119.225 120.200 0.054 0.000 2.077 24 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 24 E C 2.158 178.824 176.600 0.109 0.000 0.989 24 E CA 0.811 57.252 56.400 0.068 0.000 0.800 24 E CB -0.356 29.364 29.700 0.034 0.000 0.746 24 E HN 0.625 nan 8.360 nan 0.000 0.452 25 G N 0.831 109.676 108.800 0.075 0.000 2.402 25 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.216 25 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.216 25 G C 1.556 176.508 174.900 0.087 0.000 1.162 25 G CA 0.332 45.475 45.100 0.072 0.000 0.777 25 G HN 0.065 nan 8.290 nan 0.000 0.539 26 L N -0.664 120.596 121.223 0.062 0.000 2.027 26 L HA -0.056 4.283 4.340 -0.001 0.000 0.206 26 L C 2.633 179.626 176.870 0.205 0.000 1.074 26 L CA 1.150 56.025 54.840 0.058 0.000 0.745 26 L CB -0.602 41.351 42.059 -0.177 0.000 0.898 26 L HN 0.266 nan 8.230 nan 0.000 0.433 27 H N 0.558 119.679 119.070 0.084 0.000 2.321 27 H HA -0.256 4.299 4.556 -0.001 0.000 0.295 27 H C 2.025 177.394 175.328 0.068 0.000 1.102 27 H CA 1.935 58.028 56.048 0.076 0.000 1.266 27 H CB 0.281 30.071 29.762 0.048 0.000 1.363 27 H HN 0.371 nan 8.280 nan 0.000 0.492 28 A N 0.674 123.585 122.820 0.153 0.000 2.121 28 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 28 A C 2.005 179.611 177.584 0.036 0.000 1.154 28 A CA 1.205 53.295 52.037 0.088 0.000 0.679 28 A CB -0.048 19.012 19.000 0.100 0.000 0.795 28 A HN 0.399 nan 8.150 nan 0.000 0.458 29 E N -1.536 118.705 120.200 0.068 0.000 2.479 29 E HA 0.213 4.563 4.350 -0.001 0.000 0.193 29 E C 1.228 177.797 176.600 -0.053 0.000 1.049 29 E CA 0.712 57.146 56.400 0.057 0.000 0.870 29 E CB 0.242 30.045 29.700 0.172 0.000 0.944 29 E HN 0.745 nan 8.360 nan 0.000 0.492 30 G N 0.587 109.321 108.800 -0.110 0.000 2.192 30 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.193 30 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.193 30 G C -0.102 174.617 174.900 -0.301 0.000 0.999 30 G CA -0.427 44.530 45.100 -0.238 0.000 0.659 30 G HN 0.177 nan 8.290 nan 0.000 0.503 31 Y N 1.590 121.765 120.300 -0.208 0.000 2.497 31 Y HA 0.467 5.017 4.550 -0.001 0.000 0.334 31 Y C 1.158 176.883 175.900 -0.293 0.000 1.199 31 Y CA 0.460 58.428 58.100 -0.219 0.000 1.425 31 Y CB 0.776 39.156 38.460 -0.133 0.000 1.291 31 Y HN 0.452 nan 8.280 nan 0.000 0.562 32 A N 2.934 125.569 122.820 -0.308 0.000 2.388 32 A HA 0.568 4.888 4.320 -0.001 0.000 0.257 32 A C -0.845 176.513 177.584 -0.378 0.000 1.095 32 A CA -0.527 51.161 52.037 -0.580 0.000 0.791 32 A CB 0.152 18.217 19.000 -1.559 0.000 1.029 32 A HN 0.533 nan 8.150 nan 0.000 0.489 33 V N 2.268 122.116 119.914 -0.110 0.000 2.443 33 V HA 0.215 4.334 4.120 -0.001 0.000 0.293 33 V C -0.111 176.161 176.094 0.298 0.000 1.021 33 V CA -0.750 61.615 62.300 0.108 0.000 0.848 33 V CB 1.183 33.093 31.823 0.145 0.000 0.998 33 V HN 1.006 nan 8.190 nan 0.000 0.424 34 C N 7.522 127.022 119.300 0.333 0.000 2.416 34 C HA 0.492 4.952 4.460 -0.001 0.000 0.355 34 C C 0.339 175.464 174.990 0.226 0.000 1.211 34 C CA -0.481 58.729 59.018 0.320 0.000 1.699 34 C CB -1.531 26.395 27.740 0.310 0.000 2.310 34 C HN 0.773 nan 8.230 nan 0.000 0.539 35 L N 8.092 129.439 121.223 0.206 0.000 2.268 35 L HA 0.326 4.666 4.340 -0.001 0.000 0.289 35 L C 0.830 177.841 176.870 0.236 0.000 1.064 35 L CA -0.052 54.905 54.840 0.196 0.000 0.824 35 L CB -0.047 42.105 42.059 0.154 0.000 1.202 35 L HN 0.706 nan 8.230 nan 0.000 0.433 36 H N 4.799 123.961 119.070 0.154 0.000 2.582 36 H HA 0.333 4.888 4.556 -0.001 0.000 0.345 36 H C -1.327 174.122 175.328 0.201 0.000 1.104 36 H CA -0.195 55.925 56.048 0.120 0.000 1.390 36 H CB 1.239 31.041 29.762 0.066 0.000 1.461 36 H HN 0.563 nan 8.280 nan 0.000 0.551 37 Y N 1.964 121.769 120.300 -0.826 0.000 2.655 37 Y HA 0.269 4.819 4.550 -0.001 0.000 0.336 37 Y C 0.112 175.726 175.900 -0.477 0.000 1.154 37 Y CA -0.895 56.932 58.100 -0.454 0.000 1.055 37 Y CB 1.107 39.476 38.460 -0.152 0.000 1.295 37 Y HN 0.706 nan 8.280 nan 0.000 0.465 38 H N 0.469 119.466 119.070 -0.120 0.000 2.247 38 H HA 0.430 4.986 4.556 -0.001 0.000 0.267 38 H C 0.776 176.173 175.328 0.114 0.000 0.952 38 H CA 0.118 56.118 56.048 -0.080 0.000 1.250 38 H CB 0.746 30.558 29.762 0.084 0.000 1.441 38 H HN 0.748 nan 8.280 nan 0.000 0.553 39 R N 0.221 120.721 120.500 0.001 0.000 2.287 39 R HA 0.212 4.551 4.340 -0.001 0.000 0.197 39 R C 0.593 176.931 176.300 0.064 0.000 0.900 39 R CA 0.190 56.244 56.100 -0.075 0.000 1.052 39 R CB 0.699 30.898 30.300 -0.168 0.000 1.117 39 R HN 0.000 nan 8.270 nan 0.000 0.568 40 S N 1.846 117.618 115.700 0.120 0.000 3.811 40 S HA 0.187 4.657 4.470 -0.001 0.000 0.205 40 S C 1.076 175.521 174.600 -0.258 0.000 1.445 40 S CA -0.159 58.034 58.200 -0.011 0.000 1.097 40 S CB 0.664 63.880 63.200 0.026 0.000 1.350 40 S HN 0.314 nan 8.310 nan 0.000 0.471 41 A N 2.191 124.798 122.820 -0.355 0.000 1.877 41 A HA -0.022 4.297 4.320 -0.001 0.000 0.216 41 A C 2.357 179.659 177.584 -0.471 0.000 1.186 41 A CA 1.635 53.215 52.037 -0.762 0.000 0.620 41 A CB -0.963 17.853 19.000 -0.306 0.000 0.822 41 A HN 0.685 nan 8.150 nan 0.000 0.443 42 A N -0.327 122.346 122.820 -0.245 0.000 1.908 42 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 42 A C 1.905 179.395 177.584 -0.156 0.000 1.181 42 A CA 2.036 53.975 52.037 -0.163 0.000 0.627 42 A CB -0.486 18.455 19.000 -0.099 0.000 0.818 42 A HN 0.533 nan 8.150 nan 0.000 0.445 43 E N -0.200 119.909 120.200 -0.153 0.000 2.107 43 E HA 0.101 4.451 4.350 -0.001 0.000 0.191 43 E C 2.207 178.734 176.600 -0.122 0.000 0.982 43 E CA 1.088 57.424 56.400 -0.107 0.000 0.809 43 E CB -0.369 29.291 29.700 -0.065 0.000 0.756 43 E HN 0.573 nan 8.360 nan 0.000 0.459 44 A N 1.276 123.973 122.820 -0.206 0.000 1.898 44 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 44 A C 1.792 179.283 177.584 -0.155 0.000 1.181 44 A CA 1.433 53.360 52.037 -0.183 0.000 0.620 44 A CB -0.426 18.390 19.000 -0.306 0.000 0.819 44 A HN 0.137 nan 8.150 nan 0.000 0.442 45 N N 0.556 119.130 118.700 -0.210 0.000 2.244 45 N HA -0.077 4.662 4.740 -0.001 0.000 0.183 45 N C 1.810 177.271 175.510 -0.081 0.000 1.016 45 N CA 1.447 54.419 53.050 -0.129 0.000 0.866 45 N CB -0.497 37.907 38.487 -0.138 0.000 0.980 45 N HN 0.479 nan 8.380 nan 0.000 0.430 46 A N 0.892 123.662 122.820 -0.083 0.000 1.929 46 A HA -0.032 4.288 4.320 -0.001 0.000 0.216 46 A C 2.210 179.764 177.584 -0.050 0.000 1.176 46 A CA 0.740 52.742 52.037 -0.058 0.000 0.628 46 A CB -0.487 18.479 19.000 -0.056 0.000 0.816 46 A HN 0.236 nan 8.150 nan 0.000 0.444 47 L N -0.458 120.733 121.223 -0.052 0.000 2.072 47 L HA -0.029 4.311 4.340 -0.001 0.000 0.205 47 L C 2.452 179.293 176.870 -0.049 0.000 1.079 47 L CA 2.562 57.374 54.840 -0.046 0.000 0.752 47 L CB -0.863 41.176 42.059 -0.033 0.000 0.906 47 L HN 0.287 nan 8.230 nan 0.000 0.436 48 S N -0.449 115.233 115.700 -0.031 0.000 2.374 48 S HA -0.233 4.237 4.470 -0.001 0.000 0.227 48 S C 2.183 176.775 174.600 -0.013 0.000 1.037 48 S CA 1.435 59.631 58.200 -0.008 0.000 1.024 48 S CB -0.586 62.618 63.200 0.008 0.000 0.861 48 S HN 0.709 nan 8.310 nan 0.000 0.456 49 A N 0.381 123.189 122.820 -0.021 0.000 1.908 49 A HA -0.095 4.225 4.320 -0.001 0.000 0.218 49 A C 2.390 179.962 177.584 -0.020 0.000 1.181 49 A CA 2.370 54.399 52.037 -0.014 0.000 0.627 49 A CB -1.610 17.378 19.000 -0.019 0.000 0.818 49 A HN 0.594 nan 8.150 nan 0.000 0.445 50 T N 0.441 114.971 114.554 -0.040 0.000 2.746 50 T HA -0.089 4.261 4.350 -0.001 0.000 0.267 50 T C 1.792 176.442 174.700 -0.083 0.000 1.039 50 T CA 1.516 63.585 62.100 -0.052 0.000 1.142 50 T CB -0.341 68.491 68.868 -0.060 0.000 0.866 50 T HN 0.375 nan 8.240 nan 0.000 0.444 51 L N 0.862 121.995 121.223 -0.150 0.000 2.109 51 L HA -0.023 4.316 4.340 -0.001 0.000 0.207 51 L C 2.560 179.411 176.870 -0.032 0.000 1.086 51 L CA 0.878 55.523 54.840 -0.324 0.000 0.760 51 L CB -0.551 41.200 42.059 -0.512 0.000 0.910 51 L HN 0.222 nan 8.230 nan 0.000 0.437 52 N N 0.539 119.258 118.700 0.032 0.000 2.244 52 N HA -0.110 4.630 4.740 -0.001 0.000 0.183 52 N C 1.892 177.450 175.510 0.080 0.000 1.016 52 N CA 1.378 54.487 53.050 0.098 0.000 0.866 52 N CB -0.066 38.474 38.487 0.089 0.000 0.980 52 N HN 0.264 nan 8.380 nan 0.000 0.430 53 A N 1.530 124.376 122.820 0.044 0.000 1.972 53 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 53 A C 2.250 179.868 177.584 0.056 0.000 1.169 53 A CA 1.052 53.113 52.037 0.040 0.000 0.635 53 A CB -0.219 18.794 19.000 0.020 0.000 0.810 53 A HN 0.200 nan 8.150 nan 0.000 0.446 54 R N -1.793 118.752 120.500 0.075 0.000 2.127 54 R HA 0.123 4.463 4.340 -0.001 0.000 0.217 54 R C 0.604 176.981 176.300 0.129 0.000 1.074 54 R CA 0.727 56.891 56.100 0.105 0.000 0.991 54 R CB 0.118 30.512 30.300 0.156 0.000 0.895 54 R HN 0.367 nan 8.270 nan 0.000 0.450 55 R N 0.766 121.366 120.500 0.167 0.000 2.695 55 R HA 0.254 4.594 4.340 -0.001 0.000 0.288 55 R C -2.845 173.550 176.300 0.158 0.000 1.344 55 R CA -1.809 54.377 56.100 0.144 0.000 1.005 55 R CB 1.781 32.157 30.300 0.125 0.000 1.233 55 R HN -0.153 nan 8.270 nan 0.000 0.442 56 P HA -0.037 nan 4.420 nan 0.000 0.264 56 P C -0.518 176.893 177.300 0.185 0.000 1.183 56 P CA 0.554 63.732 63.100 0.130 0.000 0.763 56 P CB 0.458 32.215 31.700 0.095 0.000 0.807 57 N N 1.436 120.272 118.700 0.227 0.000 2.735 57 N HA -0.188 4.552 4.740 -0.001 0.000 0.248 57 N C -0.044 175.794 175.510 0.546 0.000 1.083 57 N CA 1.215 54.484 53.050 0.366 0.000 0.703 57 N CB -1.609 37.088 38.487 0.350 0.000 1.005 57 N HN 0.330 nan 8.380 nan 0.000 0.550 58 S N -1.859 114.089 115.700 0.414 0.000 2.601 58 S HA 0.715 5.185 4.470 -0.001 0.000 0.244 58 S C 0.221 175.069 174.600 0.413 0.000 1.001 58 S CA 0.233 58.640 58.200 0.346 0.000 0.984 58 S CB 0.647 64.002 63.200 0.259 0.000 0.842 58 S HN 0.941 nan 8.310 nan 0.000 0.474 59 A N 1.172 124.331 122.820 0.565 0.000 2.583 59 A HA 0.669 4.989 4.320 -0.001 0.000 0.298 59 A C -0.942 176.806 177.584 0.272 0.000 1.055 59 A CA -0.951 51.344 52.037 0.430 0.000 0.714 59 A CB 0.508 19.631 19.000 0.205 0.000 1.277 59 A HN 0.965 nan 8.150 nan 0.000 0.406 60 I N -1.150 119.538 120.570 0.197 0.000 3.174 60 I HA 0.970 5.139 4.170 -0.001 0.000 0.313 60 I C -0.287 175.866 176.117 0.060 0.000 1.155 60 I CA -0.729 60.550 61.300 -0.034 0.000 0.977 60 I CB 2.492 40.269 38.000 -0.372 0.000 1.248 60 I HN 0.783 nan 8.210 nan 0.000 0.453 61 T N 0.857 115.441 114.554 0.050 0.000 2.876 61 T HA 0.806 5.155 4.350 -0.001 0.000 0.289 61 T C -0.612 174.173 174.700 0.142 0.000 1.014 61 T CA -0.645 61.548 62.100 0.156 0.000 0.986 61 T CB 1.680 70.674 68.868 0.210 0.000 1.021 61 T HN 1.107 nan 8.240 nan 0.000 0.458 62 V N 0.054 120.039 119.914 0.118 0.000 2.733 62 V HA 0.669 4.789 4.120 -0.001 0.000 0.306 62 V C -0.792 175.094 176.094 -0.347 0.000 1.084 62 V CA -0.966 61.317 62.300 -0.027 0.000 0.905 62 V CB 1.770 33.611 31.823 0.029 0.000 1.010 62 V HN 1.011 nan 8.190 nan 0.000 0.424 63 Q N 2.282 121.795 119.800 -0.478 0.000 2.241 63 Q HA 0.840 5.180 4.340 -0.001 0.000 0.254 63 Q C -0.621 175.190 176.000 -0.313 0.000 0.917 63 Q CA -0.079 55.222 55.803 -0.837 0.000 0.919 63 Q CB 1.834 30.199 28.738 -0.622 0.000 1.237 63 Q HN 1.391 nan 8.270 nan 0.000 0.434 64 A N 3.590 126.286 122.820 -0.208 0.000 2.512 64 A HA 0.257 4.576 4.320 -0.001 0.000 0.294 64 A C -1.318 176.354 177.584 0.147 0.000 1.054 64 A CA -0.769 51.316 52.037 0.079 0.000 0.756 64 A CB 1.130 20.243 19.000 0.188 0.000 1.293 64 A HN 0.661 nan 8.150 nan 0.000 0.395 65 D N 2.186 122.606 120.400 0.033 0.000 2.401 65 D HA 0.249 4.889 4.640 -0.001 0.000 0.254 65 D C 0.569 176.807 176.300 -0.104 0.000 1.192 65 D CA 0.182 54.036 54.000 -0.243 0.000 0.885 65 D CB 0.640 41.373 40.800 -0.111 0.000 1.147 65 D HN 0.446 nan 8.370 nan 0.000 0.478 66 L N 2.394 123.540 121.223 -0.129 0.000 2.640 66 L HA 0.088 4.428 4.340 -0.001 0.000 0.230 66 L C 1.179 178.058 176.870 0.014 0.000 1.123 66 L CA -0.214 54.609 54.840 -0.028 0.000 0.900 66 L CB 0.035 42.064 42.059 -0.050 0.000 1.146 66 L HN 0.262 nan 8.230 nan 0.000 0.484 67 S N 0.947 116.640 115.700 -0.012 0.000 2.558 67 S HA -0.083 4.386 4.470 -0.001 0.000 0.288 67 S C 0.742 175.395 174.600 0.088 0.000 1.318 67 S CA -0.283 57.946 58.200 0.049 0.000 1.056 67 S CB 0.253 63.478 63.200 0.042 0.000 0.853 67 S HN 0.300 nan 8.310 nan 0.000 0.505 68 N N 3.429 122.201 118.700 0.119 0.000 3.027 68 N HA 0.146 4.886 4.740 -0.001 0.000 0.309 68 N C -0.593 174.984 175.510 0.113 0.000 1.222 68 N CA -0.163 52.971 53.050 0.139 0.000 1.187 68 N CB -0.705 37.867 38.487 0.142 0.000 1.458 68 N HN 0.452 nan 8.380 nan 0.000 0.535 69 V N -1.452 118.520 119.914 0.097 0.000 2.962 69 V HA 0.890 5.009 4.120 -0.001 0.000 0.313 69 V C 0.094 176.228 176.094 0.067 0.000 1.099 69 V CA -1.600 60.746 62.300 0.077 0.000 0.971 69 V CB 1.242 33.106 31.823 0.068 0.000 1.028 69 V HN 0.249 nan 8.190 nan 0.000 0.430 70 A N 2.430 125.282 122.820 0.055 0.000 2.366 70 A HA 0.747 5.067 4.320 -0.001 0.000 0.272 70 A C 0.614 178.220 177.584 0.037 0.000 1.135 70 A CA 0.318 52.379 52.037 0.041 0.000 0.804 70 A CB 0.116 19.136 19.000 0.033 0.000 1.064 70 A HN 1.489 nan 8.150 nan 0.000 0.499 71 T N -0.329 114.244 114.554 0.031 0.000 2.893 71 T HA 0.775 5.125 4.350 -0.001 0.000 0.279 71 T C 0.236 174.949 174.700 0.022 0.000 0.991 71 T CA -0.125 61.994 62.100 0.031 0.000 0.950 71 T CB 1.279 70.167 68.868 0.034 0.000 1.223 71 T HN 1.386 nan 8.240 nan 0.000 0.585 72 A N 0.507 123.341 122.820 0.022 0.000 2.306 72 A HA 0.673 4.993 4.320 -0.001 0.000 0.330 72 A C -1.825 175.766 177.584 0.013 0.000 1.146 72 A CA -1.786 50.261 52.037 0.016 0.000 0.827 72 A CB -0.106 18.905 19.000 0.018 0.000 1.178 72 A HN 0.743 nan 8.150 nan 0.000 0.490 73 P HA 0.247 nan 4.420 nan 0.000 0.258 73 P C -0.541 176.764 177.300 0.008 0.000 1.319 73 P CA 0.626 63.730 63.100 0.006 0.000 0.785 73 P CB 0.006 31.708 31.700 0.003 0.000 1.252 82 P HA 0.423 nan 4.420 nan 0.000 0.275 82 P C -0.246 177.058 177.300 0.006 0.000 1.228 82 P CA -0.256 62.850 63.100 0.009 0.000 0.786 82 P CB 1.065 32.773 31.700 0.014 0.000 0.927 83 V N 3.098 123.014 119.914 0.004 0.000 2.406 83 V HA 0.151 4.270 4.120 -0.001 0.000 0.272 83 V C 0.645 176.740 176.094 0.000 0.000 1.043 83 V CA -0.130 62.166 62.300 -0.007 0.000 0.915 83 V CB 0.683 32.497 31.823 -0.014 0.000 0.988 83 V HN 0.611 nan 8.190 nan 0.000 0.466 84 T N 5.171 119.723 114.554 -0.004 0.000 2.868 84 T HA 0.167 4.517 4.350 -0.001 0.000 0.292 84 T C 1.145 175.839 174.700 -0.010 0.000 1.028 84 T CA -0.404 61.701 62.100 0.008 0.000 1.059 84 T CB 1.078 69.957 68.868 0.019 0.000 0.991 84 T HN 0.548 nan 8.240 nan 0.000 0.531 85 L N 1.745 122.991 121.223 0.038 0.000 2.043 85 L HA -0.069 4.271 4.340 -0.001 0.000 0.212 85 L C 1.991 178.847 176.870 -0.022 0.000 1.075 85 L CA 1.841 56.727 54.840 0.077 0.000 0.752 85 L CB -1.098 41.098 42.059 0.229 0.000 0.891 85 L HN 0.717 nan 8.230 nan 0.000 0.432 86 F N 0.130 119.829 119.950 -0.418 0.000 2.095 86 F HA -0.235 4.292 4.527 -0.001 0.000 0.298 86 F C 2.275 177.870 175.800 -0.341 0.000 1.104 86 F CA 2.279 59.799 58.000 -0.800 0.000 1.232 86 F CB -1.012 37.240 39.000 -1.247 0.000 0.987 86 F HN 0.114 nan 8.300 nan 0.000 0.475 87 T N 1.272 115.548 114.554 -0.463 0.000 2.708 87 T HA -0.181 4.168 4.350 -0.001 0.000 0.266 87 T C 2.027 176.547 174.700 -0.300 0.000 1.037 87 T CA 1.754 63.599 62.100 -0.424 0.000 1.146 87 T CB -0.302 68.448 68.868 -0.196 0.000 0.865 87 T HN 0.287 nan 8.240 nan 0.000 0.435 88 R N 0.250 120.646 120.500 -0.172 0.000 2.127 88 R HA -0.058 4.281 4.340 -0.001 0.000 0.238 88 R C 2.700 178.944 176.300 -0.093 0.000 1.134 88 R CA 1.249 57.292 56.100 -0.094 0.000 0.975 88 R CB -0.896 29.385 30.300 -0.031 0.000 0.865 88 R HN 0.400 nan 8.270 nan 0.000 0.447 89 C N 0.158 119.381 119.300 -0.130 0.000 2.466 89 C HA 0.025 4.485 4.460 -0.001 0.000 0.278 89 C C 3.001 177.911 174.990 -0.133 0.000 1.288 89 C CA 0.658 59.631 59.018 -0.075 0.000 1.722 89 C CB -0.854 26.907 27.740 0.036 0.000 2.017 89 C HN 0.587 nan 8.230 nan 0.000 0.488 90 A N 0.781 123.396 122.820 -0.342 0.000 1.902 90 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 90 A C 1.973 179.468 177.584 -0.148 0.000 1.181 90 A CA 1.722 53.566 52.037 -0.323 0.000 0.623 90 A CB -0.629 18.008 19.000 -0.605 0.000 0.818 90 A HN 0.714 nan 8.150 nan 0.000 0.443 91 E N -0.179 119.936 120.200 -0.141 0.000 2.209 91 E HA -0.149 4.201 4.350 -0.001 0.000 0.196 91 E C 1.886 178.489 176.600 0.005 0.000 0.993 91 E CA 0.881 57.245 56.400 -0.059 0.000 0.819 91 E CB -0.277 29.386 29.700 -0.062 0.000 0.745 91 E HN 0.626 nan 8.360 nan 0.000 0.477 92 L N 0.315 121.549 121.223 0.019 0.000 2.027 92 L HA -0.167 4.172 4.340 -0.001 0.000 0.206 92 L C 2.450 179.398 176.870 0.130 0.000 1.074 92 L CA 0.891 55.778 54.840 0.079 0.000 0.745 92 L CB -0.371 41.737 42.059 0.083 0.000 0.898 92 L HN 0.080 nan 8.230 nan 0.000 0.433 93 V N 0.022 120.020 119.914 0.139 0.000 2.358 93 V HA -0.240 3.880 4.120 -0.001 0.000 0.246 93 V C 2.756 179.017 176.094 0.278 0.000 1.047 93 V CA 1.631 64.072 62.300 0.234 0.000 1.035 93 V CB -0.863 31.095 31.823 0.225 0.000 0.658 93 V HN 0.464 nan 8.190 nan 0.000 0.452 94 A N 0.280 123.194 122.820 0.155 0.000 1.940 94 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 94 A C 2.449 180.138 177.584 0.175 0.000 1.176 94 A CA 2.205 54.328 52.037 0.144 0.000 0.631 94 A CB -0.847 18.175 19.000 0.037 0.000 0.814 94 A HN 0.601 nan 8.150 nan 0.000 0.446 95 A N -1.109 121.790 122.820 0.131 0.000 1.948 95 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 95 A C 2.288 179.959 177.584 0.144 0.000 1.177 95 A CA 1.861 53.962 52.037 0.105 0.000 0.636 95 A CB -1.263 17.782 19.000 0.074 0.000 0.815 95 A HN 0.627 nan 8.150 nan 0.000 0.449 96 C N -2.643 116.789 119.300 0.220 0.000 2.457 96 C HA -0.003 4.457 4.460 -0.001 0.000 0.278 96 C C 2.463 177.562 174.990 0.182 0.000 1.309 96 C CA 0.770 59.940 59.018 0.254 0.000 1.735 96 C CB -1.531 26.349 27.740 0.232 0.000 1.992 96 C HN 0.715 nan 8.230 nan 0.000 0.493 97 Y N 0.985 121.374 120.300 0.149 0.000 2.220 97 Y HA -0.138 4.412 4.550 -0.001 0.000 0.291 97 Y C 2.806 178.754 175.900 0.081 0.000 1.129 97 Y CA 1.834 60.001 58.100 0.111 0.000 1.161 97 Y CB -0.965 37.532 38.460 0.062 0.000 0.997 97 Y HN 0.222 nan 8.280 nan 0.000 0.522 98 T N -1.547 113.129 114.554 0.203 0.000 2.720 98 T HA -0.259 4.091 4.350 -0.001 0.000 0.268 98 T C 1.520 176.235 174.700 0.026 0.000 1.037 98 T CA 2.132 64.290 62.100 0.096 0.000 1.144 98 T CB -0.378 68.533 68.868 0.072 0.000 0.864 98 T HN 0.475 nan 8.240 nan 0.000 0.444 99 H N -1.536 117.474 119.070 -0.100 0.000 2.431 99 H HA 0.093 4.648 4.556 -0.001 0.000 0.295 99 H C 1.179 176.312 175.328 -0.325 0.000 1.038 99 H CA 0.945 56.801 56.048 -0.321 0.000 1.360 99 H CB 0.274 29.666 29.762 -0.616 0.000 1.433 99 H HN 0.305 nan 8.280 nan 0.000 0.536 100 W N -0.403 120.940 121.300 0.071 0.000 2.534 100 W HA 0.379 5.039 4.660 -0.001 0.000 0.339 100 W C 0.959 177.448 176.519 -0.050 0.000 0.961 100 W CA 0.604 57.951 57.345 0.002 0.000 1.545 100 W CB 0.247 29.739 29.460 0.053 0.000 1.104 100 W HN 0.447 nan 8.180 nan 0.000 0.538 101 G N 2.761 111.644 108.800 0.137 0.000 2.187 101 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.261 101 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.261 101 G C 0.292 175.147 174.900 -0.074 0.000 1.000 101 G CA 1.012 46.167 45.100 0.090 0.000 0.718 101 G HN 0.378 nan 8.290 nan 0.000 0.519 102 R N -2.597 117.695 120.500 -0.346 0.000 2.728 102 R HA 0.701 5.040 4.340 -0.001 0.000 0.274 102 R C -1.586 174.270 176.300 -0.739 0.000 1.030 102 R CA -0.477 55.210 56.100 -0.688 0.000 0.876 102 R CB 0.948 31.117 30.300 -0.218 0.000 1.259 102 R HN 0.687 nan 8.270 nan 0.000 0.468 103 C N 1.471 120.428 119.300 -0.572 0.000 2.789 103 C HA 0.388 4.848 4.460 -0.001 0.000 0.367 103 C C -0.265 174.790 174.990 0.109 0.000 1.062 103 C CA -0.385 58.557 59.018 -0.126 0.000 1.297 103 C CB 0.876 28.604 27.740 -0.021 0.000 1.794 103 C HN 0.957 nan 8.230 nan 0.000 0.474 104 D N 2.114 122.666 120.400 0.253 0.000 2.379 104 D HA 0.145 4.785 4.640 -0.001 0.000 0.218 104 D C 0.205 176.844 176.300 0.566 0.000 1.006 104 D CA 0.825 55.024 54.000 0.331 0.000 0.893 104 D CB 1.019 41.880 40.800 0.102 0.000 1.019 104 D HN 0.359 nan 8.370 nan 0.000 0.503 105 V N 1.942 122.107 119.914 0.419 0.000 2.540 105 V HA 0.358 4.477 4.120 -0.001 0.000 0.302 105 V C -0.953 175.230 176.094 0.148 0.000 1.035 105 V CA -0.837 61.577 62.300 0.189 0.000 0.873 105 V CB 2.674 34.431 31.823 -0.110 0.000 0.992 105 V HN -0.013 nan 8.190 nan 0.000 0.428 106 L N 6.422 127.576 121.223 -0.114 0.000 2.381 106 L HA 0.774 5.113 4.340 -0.001 0.000 0.274 106 L C -0.940 175.841 176.870 -0.148 0.000 0.988 106 L CA -0.121 54.629 54.840 -0.151 0.000 0.824 106 L CB 2.034 43.864 42.059 -0.382 0.000 1.263 106 L HN 0.400 nan 8.230 nan 0.000 0.410 107 V N 4.989 124.857 119.914 -0.077 0.000 2.350 107 V HA 0.456 4.576 4.120 -0.001 0.000 0.285 107 V C -0.228 175.840 176.094 -0.044 0.000 1.014 107 V CA -0.681 61.580 62.300 -0.064 0.000 0.831 107 V CB 1.229 33.023 31.823 -0.047 0.000 1.000 107 V HN 0.728 nan 8.190 nan 0.000 0.433 108 N N 3.989 122.657 118.700 -0.053 0.000 2.555 108 N HA 0.121 4.861 4.740 -0.001 0.000 0.244 108 N C 0.675 176.174 175.510 -0.020 0.000 1.114 108 N CA 0.125 53.151 53.050 -0.040 0.000 0.963 108 N CB 0.921 39.381 38.487 -0.044 0.000 1.276 108 N HN 0.786 nan 8.380 nan 0.000 0.510 109 N N 1.284 119.982 118.700 -0.003 0.000 2.460 109 N HA 0.072 4.812 4.740 -0.001 0.000 0.193 109 N C 0.159 175.694 175.510 0.043 0.000 1.080 109 N CA -0.164 52.899 53.050 0.020 0.000 0.869 109 N CB 0.320 38.827 38.487 0.034 0.000 1.201 109 N HN 0.372 nan 8.380 nan 0.000 0.457 110 A N 0.305 123.151 122.820 0.045 0.000 2.511 110 A HA 0.452 4.771 4.320 -0.001 0.000 0.242 110 A C -0.038 177.593 177.584 0.078 0.000 1.069 110 A CA 0.345 52.433 52.037 0.084 0.000 0.763 110 A CB -0.065 18.981 19.000 0.076 0.000 1.001 110 A HN 0.321 nan 8.150 nan 0.000 0.498 111 S N 1.559 117.329 115.700 0.118 0.000 2.582 111 S HA 0.499 4.969 4.470 -0.001 0.000 0.287 111 S C -0.425 174.286 174.600 0.185 0.000 1.146 111 S CA -0.063 58.217 58.200 0.134 0.000 0.941 111 S CB 0.449 63.730 63.200 0.134 0.000 1.115 111 S HN 1.668 nan 8.310 nan 0.000 0.458 112 S N 3.258 119.065 115.700 0.179 0.000 2.617 112 S HA 0.820 5.290 4.470 -0.001 0.000 0.269 112 S C -0.667 174.053 174.600 0.201 0.000 1.292 112 S CA -0.595 57.726 58.200 0.200 0.000 1.010 112 S CB 0.928 64.243 63.200 0.192 0.000 0.944 112 S HN 1.259 nan 8.310 nan 0.000 0.536 113 F N 2.683 122.605 119.950 -0.048 0.000 3.287 113 F HA 0.495 5.022 4.527 -0.001 0.000 0.379 113 F C -1.783 174.042 175.800 0.041 0.000 1.268 113 F CA -0.750 57.166 58.000 -0.141 0.000 1.220 113 F CB 0.416 39.293 39.000 -0.204 0.000 1.687 113 F HN 0.786 nan 8.300 nan 0.000 0.648 114 Y N 2.938 123.060 120.300 -0.296 0.000 2.670 114 Y HA 0.859 5.409 4.550 -0.001 0.000 0.334 114 Y C -3.229 172.233 175.900 -0.729 0.000 1.185 114 Y CA -3.434 54.406 58.100 -0.433 0.000 1.053 114 Y CB 0.415 38.750 38.460 -0.209 0.000 1.298 114 Y HN 0.179 nan 8.280 nan 0.000 0.459 115 P HA 0.204 nan 4.420 nan 0.000 0.271 115 P C -0.456 176.640 177.300 -0.340 0.000 1.216 115 P CA -0.071 62.489 63.100 -0.901 0.000 0.776 115 P CB 0.729 32.036 31.700 -0.655 0.000 0.881 116 T N 0.062 114.442 114.554 -0.290 0.000 3.226 116 T HA 0.450 4.799 4.350 -0.001 0.000 0.378 116 T C -2.768 171.876 174.700 -0.092 0.000 1.380 116 T CA -2.456 59.574 62.100 -0.117 0.000 1.396 116 T CB -0.022 68.806 68.868 -0.067 0.000 1.044 116 T HN 0.064 nan 8.240 nan 0.000 0.586 117 P HA 0.282 nan 4.420 nan 0.000 0.271 117 P C 0.839 178.128 177.300 -0.019 0.000 1.216 117 P CA -0.604 62.465 63.100 -0.051 0.000 0.776 117 P CB 0.917 32.587 31.700 -0.049 0.000 0.881 118 L N 1.368 122.588 121.223 -0.004 0.000 2.240 118 L HA 0.057 4.396 4.340 -0.001 0.000 0.211 118 L C 0.741 177.613 176.870 0.004 0.000 1.106 118 L CA 1.013 55.856 54.840 0.005 0.000 0.793 118 L CB -0.253 41.814 42.059 0.013 0.000 0.927 118 L HN 0.302 nan 8.230 nan 0.000 0.446 119 L N -0.803 120.421 121.223 0.002 0.000 2.386 119 L HA 0.395 4.735 4.340 -0.001 0.000 0.271 119 L C 0.246 177.115 176.870 -0.002 0.000 0.993 119 L CA -0.862 53.979 54.840 0.002 0.000 0.819 119 L CB 2.043 44.106 42.059 0.006 0.000 1.294 119 L HN -0.029 nan 8.230 nan 0.000 0.414 134 E N 0.942 121.153 120.200 0.018 0.000 2.001 134 E HA -0.117 4.233 4.350 -0.001 0.000 0.195 134 E C 1.379 177.994 176.600 0.025 0.000 1.002 134 E CA 1.698 58.109 56.400 0.019 0.000 0.819 134 E CB -0.022 29.685 29.700 0.012 0.000 0.769 134 E HN 0.350 nan 8.360 nan 0.000 0.454 135 A N 0.439 123.270 122.820 0.019 0.000 2.066 135 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 135 A C 1.991 179.602 177.584 0.046 0.000 1.157 135 A CA 1.328 53.378 52.037 0.022 0.000 0.670 135 A CB -0.411 18.588 19.000 -0.002 0.000 0.804 135 A HN 0.370 nan 8.150 nan 0.000 0.453 136 M N 1.050 120.676 119.600 0.043 0.000 2.077 136 M HA -0.174 4.305 4.480 -0.001 0.000 0.261 136 M C 2.046 178.391 176.300 0.075 0.000 1.070 136 M CA 2.405 57.738 55.300 0.055 0.000 1.125 136 M CB -0.538 32.087 32.600 0.041 0.000 1.339 136 M HN 0.619 nan 8.290 nan 0.000 0.409 137 E N -1.616 118.623 120.200 0.065 0.000 2.106 137 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 137 E C 1.740 178.395 176.600 0.091 0.000 0.984 137 E CA 1.814 58.258 56.400 0.073 0.000 0.806 137 E CB -1.069 28.663 29.700 0.054 0.000 0.750 137 E HN 0.668 nan 8.360 nan 0.000 0.458 138 T N -0.836 113.770 114.554 0.087 0.000 2.904 138 T HA 0.093 4.443 4.350 -0.001 0.000 0.267 138 T C 2.162 176.952 174.700 0.150 0.000 1.059 138 T CA 1.040 63.202 62.100 0.103 0.000 1.137 138 T CB -0.141 68.775 68.868 0.080 0.000 0.879 138 T HN 0.264 nan 8.240 nan 0.000 0.467 139 A N 1.689 124.611 122.820 0.170 0.000 1.877 139 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 139 A C 2.652 180.336 177.584 0.167 0.000 1.186 139 A CA 2.246 54.433 52.037 0.250 0.000 0.620 139 A CB -1.567 17.592 19.000 0.264 0.000 0.822 139 A HN 0.560 nan 8.150 nan 0.000 0.443 140 T N 0.422 115.074 114.554 0.163 0.000 2.652 140 T HA -0.086 4.264 4.350 -0.001 0.000 0.267 140 T C 2.252 177.116 174.700 0.273 0.000 1.039 140 T CA 1.910 64.152 62.100 0.236 0.000 1.153 140 T CB -0.583 68.416 68.868 0.219 0.000 0.863 140 T HN 0.621 nan 8.240 nan 0.000 0.428 141 A N 1.371 124.306 122.820 0.191 0.000 1.908 141 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 141 A C 2.118 179.798 177.584 0.160 0.000 1.181 141 A CA 2.255 54.392 52.037 0.166 0.000 0.627 141 A CB -0.815 18.258 19.000 0.121 0.000 0.818 141 A HN 0.549 nan 8.150 nan 0.000 0.445 142 D N -0.532 119.961 120.400 0.155 0.000 2.091 142 D HA -0.050 4.589 4.640 -0.001 0.000 0.199 142 D C 1.854 178.211 176.300 0.094 0.000 0.980 142 D CA 1.206 55.293 54.000 0.145 0.000 0.831 142 D CB -0.179 40.756 40.800 0.226 0.000 0.987 142 D HN 0.381 nan 8.370 nan 0.000 0.460 143 L N -0.794 120.444 121.223 0.024 0.000 2.072 143 L HA -0.031 4.309 4.340 -0.001 0.000 0.205 143 L C 2.267 179.059 176.870 -0.131 0.000 1.079 143 L CA 0.541 55.310 54.840 -0.118 0.000 0.752 143 L CB -0.414 41.474 42.059 -0.286 0.000 0.906 143 L HN 0.038 nan 8.230 nan 0.000 0.436 144 F N 0.391 120.340 119.950 -0.003 0.000 2.134 144 F HA -0.114 4.413 4.527 -0.001 0.000 0.299 144 F C 2.446 178.239 175.800 -0.011 0.000 1.097 144 F CA 1.405 59.394 58.000 -0.018 0.000 1.264 144 F CB -1.219 37.769 39.000 -0.021 0.000 1.001 144 F HN 0.010 nan 8.300 nan 0.000 0.479 145 G N -0.460 108.462 108.800 0.203 0.000 2.453 145 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.215 145 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.215 145 G C 1.828 176.781 174.900 0.089 0.000 1.201 145 G CA 1.369 46.551 45.100 0.137 0.000 0.784 145 G HN 0.440 nan 8.290 nan 0.000 0.545 146 S N 0.802 116.543 115.700 0.068 0.000 2.368 146 S HA -0.102 4.367 4.470 -0.001 0.000 0.225 146 S C 2.036 176.655 174.600 0.032 0.000 1.030 146 S CA 1.429 59.656 58.200 0.044 0.000 0.999 146 S CB -0.408 62.829 63.200 0.062 0.000 0.844 146 S HN 0.347 nan 8.310 nan 0.000 0.459 147 N N 1.407 120.121 118.700 0.022 0.000 2.416 147 N HA 0.266 5.005 4.740 -0.001 0.000 0.177 147 N C 1.341 176.845 175.510 -0.011 0.000 1.036 147 N CA 1.130 54.172 53.050 -0.014 0.000 0.901 147 N CB 0.199 38.636 38.487 -0.083 0.000 0.976 147 N HN 0.658 nan 8.380 nan 0.000 0.444 148 A N -0.309 122.530 122.820 0.033 0.000 1.690 148 A HA 0.201 4.521 4.320 -0.001 0.000 0.213 148 A C 1.527 179.119 177.584 0.014 0.000 1.785 148 A CA -0.097 51.964 52.037 0.039 0.000 1.230 148 A CB 0.098 19.167 19.000 0.115 0.000 1.175 148 A HN -0.036 nan 8.150 nan 0.000 0.468 149 I N 1.247 121.827 120.570 0.016 0.000 2.333 149 I HA -0.015 4.155 4.170 -0.001 0.000 0.246 149 I C 2.850 178.918 176.117 -0.081 0.000 1.106 149 I CA 1.488 62.725 61.300 -0.106 0.000 1.411 149 I CB -1.622 36.335 38.000 -0.072 0.000 1.082 149 I HN 0.344 nan 8.210 nan 0.000 0.420 150 A N 1.679 124.539 122.820 0.067 0.000 1.877 150 A HA -0.110 4.210 4.320 -0.001 0.000 0.216 150 A C 0.275 177.917 177.584 0.098 0.000 1.186 150 A CA 1.645 53.767 52.037 0.142 0.000 0.620 150 A CB -2.029 17.024 19.000 0.088 0.000 0.822 150 A HN 0.257 nan 8.150 nan 0.000 0.443 151 P HA -0.233 nan 4.420 nan 0.000 0.216 151 P C 1.514 178.840 177.300 0.045 0.000 1.157 151 P CA 1.603 64.718 63.100 0.026 0.000 0.880 151 P CB -0.224 31.482 31.700 0.010 0.000 0.791 152 Y N -0.608 119.631 120.300 -0.102 0.000 2.097 152 Y HA -0.245 4.305 4.550 -0.000 0.000 0.282 152 Y C 2.033 177.945 175.900 0.021 0.000 1.152 152 Y CA 1.590 59.612 58.100 -0.130 0.000 1.136 152 Y CB -1.175 37.088 38.460 -0.329 0.000 0.975 152 Y HN -0.179 nan 8.280 nan 0.000 0.498 153 F N -0.050 119.894 119.950 -0.010 0.000 2.134 153 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 153 F C 2.312 178.127 175.800 0.024 0.000 1.097 153 F CA 1.222 59.244 58.000 0.036 0.000 1.264 153 F CB -1.305 37.868 39.000 0.289 0.000 1.001 153 F HN 0.086 nan 8.300 nan 0.000 0.479 154 L N -0.331 121.012 121.223 0.199 0.000 1.989 154 L HA -0.259 4.081 4.340 -0.001 0.000 0.211 154 L C 2.480 179.416 176.870 0.110 0.000 1.071 154 L CA 1.359 56.272 54.840 0.123 0.000 0.749 154 L CB -0.742 41.358 42.059 0.068 0.000 0.890 154 L HN 0.080 nan 8.230 nan 0.000 0.431 155 I N -0.284 120.298 120.570 0.021 0.000 2.264 155 I HA -0.332 3.837 4.170 -0.001 0.000 0.248 155 I C 2.679 178.828 176.117 0.054 0.000 1.111 155 I CA 1.389 62.687 61.300 -0.004 0.000 1.382 155 I CB -0.386 37.578 38.000 -0.061 0.000 1.060 155 I HN 0.300 nan 8.210 nan 0.000 0.418 156 K N 1.379 121.751 120.400 -0.046 0.000 2.009 156 K HA -0.208 4.112 4.320 -0.001 0.000 0.210 156 K C 2.253 178.941 176.600 0.147 0.000 1.049 156 K CA 1.722 58.004 56.287 -0.009 0.000 0.929 156 K CB -0.156 32.278 32.500 -0.110 0.000 0.714 156 K HN 0.274 nan 8.250 nan 0.000 0.440 157 A N 0.640 123.571 122.820 0.185 0.000 1.883 157 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 157 A C 2.061 179.759 177.584 0.191 0.000 1.186 157 A CA 1.566 53.696 52.037 0.155 0.000 0.624 157 A CB -0.958 18.085 19.000 0.073 0.000 0.822 157 A HN 0.519 nan 8.150 nan 0.000 0.444 158 F N 0.920 120.915 119.950 0.075 0.000 2.091 158 F HA -0.193 4.334 4.527 -0.001 0.000 0.299 158 F C 2.548 178.367 175.800 0.032 0.000 1.103 158 F CA 1.669 59.721 58.000 0.088 0.000 1.228 158 F CB -0.359 38.687 39.000 0.077 0.000 0.984 158 F HN 0.248 nan 8.300 nan 0.000 0.477 159 A N -1.065 121.926 122.820 0.286 0.000 1.969 159 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 159 A C 2.309 179.907 177.584 0.022 0.000 1.169 159 A CA 1.613 53.725 52.037 0.126 0.000 0.635 159 A CB -1.315 17.758 19.000 0.123 0.000 0.810 159 A HN 0.683 nan 8.150 nan 0.000 0.445 160 H N -0.432 118.622 119.070 -0.026 0.000 2.389 160 H HA -0.058 4.497 4.556 -0.001 0.000 0.299 160 H C 2.062 177.309 175.328 -0.135 0.000 1.081 160 H CA 1.415 57.429 56.048 -0.057 0.000 1.345 160 H CB 0.056 29.807 29.762 -0.018 0.000 1.393 160 H HN 0.219 nan 8.280 nan 0.000 0.520 161 R N 0.506 120.898 120.500 -0.179 0.000 2.081 161 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 161 R C 2.683 178.787 176.300 -0.326 0.000 1.131 161 R CA 0.940 56.799 56.100 -0.402 0.000 0.960 161 R CB -1.057 28.835 30.300 -0.680 0.000 0.856 161 R HN 0.245 nan 8.270 nan 0.000 0.436 162 V N 1.349 121.086 119.914 -0.295 0.000 2.287 162 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 162 V C 2.530 178.496 176.094 -0.213 0.000 1.053 162 V CA 1.972 64.090 62.300 -0.303 0.000 1.027 162 V CB -1.072 30.406 31.823 -0.576 0.000 0.646 162 V HN 0.317 nan 8.190 nan 0.000 0.447 163 A N 0.656 123.350 122.820 -0.210 0.000 1.940 163 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 163 A C 2.338 179.813 177.584 -0.182 0.000 1.176 163 A CA 1.960 53.898 52.037 -0.165 0.000 0.631 163 A CB -1.125 17.792 19.000 -0.138 0.000 0.814 163 A HN 0.571 nan 8.150 nan 0.000 0.446 164 G N -1.313 107.318 108.800 -0.282 0.000 2.650 164 G HA2 0.169 4.129 3.960 -0.001 0.000 0.214 164 G HA3 0.169 4.129 3.960 -0.001 0.000 0.214 164 G C 0.623 175.444 174.900 -0.132 0.000 1.136 164 G CA 0.881 45.832 45.100 -0.249 0.000 0.789 164 G HN 0.401 nan 8.290 nan 0.000 0.536 165 T N 3.216 117.715 114.554 -0.092 0.000 2.779 165 T HA 0.366 4.715 4.350 -0.001 0.000 0.296 165 T C -2.398 172.319 174.700 0.029 0.000 0.938 165 T CA -0.901 61.205 62.100 0.009 0.000 1.119 165 T CB 1.642 70.558 68.868 0.080 0.000 0.891 165 T HN -0.055 nan 8.240 nan 0.000 0.526 166 P HA 0.120 nan 4.420 nan 0.000 0.265 166 P C 0.569 177.900 177.300 0.051 0.000 1.193 166 P CA -0.127 63.005 63.100 0.054 0.000 0.765 166 P CB 0.411 32.167 31.700 0.092 0.000 0.823 167 A N 4.941 127.773 122.820 0.020 0.000 1.948 167 A HA -0.292 4.028 4.320 -0.001 0.000 0.220 167 A C 1.905 179.482 177.584 -0.011 0.000 1.177 167 A CA 2.298 54.346 52.037 0.018 0.000 0.636 167 A CB -1.025 17.980 19.000 0.008 0.000 0.815 167 A HN 0.585 nan 8.150 nan 0.000 0.449 168 K N 0.002 120.355 120.400 -0.078 0.000 2.107 168 K HA -0.220 4.099 4.320 -0.001 0.000 0.211 168 K C 1.169 177.584 176.600 -0.310 0.000 1.049 168 K CA 2.112 58.258 56.287 -0.235 0.000 0.927 168 K CB -0.970 31.293 32.500 -0.396 0.000 0.714 168 K HN 0.636 nan 8.250 nan 0.000 0.452 169 H N 0.154 119.246 119.070 0.035 0.000 2.505 169 H HA 0.291 4.846 4.556 -0.001 0.000 0.289 169 H C -0.194 175.174 175.328 0.066 0.000 1.052 169 H CA -0.314 55.758 56.048 0.041 0.000 1.156 169 H CB 0.150 29.936 29.762 0.040 0.000 1.507 169 H HN 0.135 nan 8.280 nan 0.000 0.548 170 R N 0.500 121.089 120.500 0.147 0.000 2.490 170 R HA 0.266 4.605 4.340 -0.001 0.000 0.278 170 R C 0.922 177.280 176.300 0.097 0.000 1.069 170 R CA -0.261 55.963 56.100 0.206 0.000 1.080 170 R CB 0.931 31.380 30.300 0.249 0.000 1.030 170 R HN 0.203 nan 8.270 nan 0.000 0.491 171 G N -0.191 108.593 108.800 -0.027 0.000 2.732 171 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.244 171 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.244 171 G C 0.726 175.452 174.900 -0.291 0.000 1.226 171 G CA -0.117 44.768 45.100 -0.358 0.000 0.860 171 G HN 0.699 nan 8.290 nan 0.000 0.583 172 T N -2.954 111.451 114.554 -0.249 0.000 3.044 172 T HA 0.195 4.545 4.350 -0.001 0.000 0.260 172 T C 0.656 175.292 174.700 -0.107 0.000 1.019 172 T CA -0.176 61.854 62.100 -0.117 0.000 0.921 172 T CB 0.248 69.073 68.868 -0.073 0.000 1.053 172 T HN 0.370 nan 8.240 nan 0.000 0.533 173 N N 0.725 119.303 118.700 -0.204 0.000 2.687 173 N HA 0.243 4.983 4.740 -0.001 0.000 0.275 173 N C -1.768 173.713 175.510 -0.047 0.000 1.789 173 N CA -0.632 52.371 53.050 -0.079 0.000 0.806 173 N CB -0.005 38.455 38.487 -0.045 0.000 1.256 173 N HN 0.242 nan 8.380 nan 0.000 0.500 174 Y N 0.412 120.788 120.300 0.126 0.000 2.465 174 Y HA 0.342 4.891 4.550 -0.001 0.000 0.331 174 Y C 0.953 176.947 175.900 0.157 0.000 1.102 174 Y CA 0.188 58.416 58.100 0.213 0.000 1.358 174 Y CB 0.970 39.582 38.460 0.254 0.000 1.213 174 Y HN 0.116 nan 8.280 nan 0.000 0.525 175 S N 4.540 120.423 115.700 0.305 0.000 2.614 175 S HA 0.675 5.145 4.470 -0.001 0.000 0.275 175 S C -1.202 173.358 174.600 -0.066 0.000 1.161 175 S CA -0.620 57.629 58.200 0.083 0.000 0.969 175 S CB 0.345 63.565 63.200 0.034 0.000 1.059 175 S HN 0.535 nan 8.310 nan 0.000 0.482 176 I N 5.196 125.681 120.570 -0.141 0.000 2.406 176 I HA 0.528 4.698 4.170 -0.001 0.000 0.290 176 I C -0.776 175.259 176.117 -0.137 0.000 0.999 176 I CA -0.757 60.400 61.300 -0.237 0.000 1.124 176 I CB 1.662 39.460 38.000 -0.337 0.000 1.289 176 I HN 0.471 nan 8.210 nan 0.000 0.441 177 I N 5.535 126.032 120.570 -0.122 0.000 2.436 177 I HA 0.334 4.504 4.170 -0.001 0.000 0.289 177 I C -0.634 175.442 176.117 -0.068 0.000 1.010 177 I CA -0.634 60.620 61.300 -0.077 0.000 1.098 177 I CB 1.642 39.606 38.000 -0.061 0.000 1.266 177 I HN 0.510 nan 8.210 nan 0.000 0.434 178 N N 7.059 125.727 118.700 -0.053 0.000 2.425 178 N HA 0.365 5.105 4.740 -0.001 0.000 0.268 178 N C -0.367 175.125 175.510 -0.030 0.000 0.991 178 N CA -0.653 52.371 53.050 -0.043 0.000 0.931 178 N CB 1.752 40.214 38.487 -0.041 0.000 1.130 178 N HN 0.360 nan 8.380 nan 0.000 0.493 179 M N 2.709 122.295 119.600 -0.023 0.000 2.156 179 M HA 0.147 4.627 4.480 -0.001 0.000 0.345 179 M C 0.707 176.995 176.300 -0.020 0.000 1.398 179 M CA -0.415 54.877 55.300 -0.014 0.000 1.148 179 M CB -0.320 32.278 32.600 -0.004 0.000 1.663 179 M HN 0.318 nan 8.290 nan 0.000 0.464 180 V N -0.029 119.871 119.914 -0.023 0.000 4.862 180 V HA 0.734 4.854 4.120 -0.001 0.000 0.277 180 V C -0.415 175.665 176.094 -0.023 0.000 1.408 180 V CA -0.630 61.647 62.300 -0.039 0.000 0.789 180 V CB 1.585 33.383 31.823 -0.043 0.000 1.327 180 V HN 0.668 nan 8.190 nan 0.000 0.433 181 D N -1.402 118.983 120.400 -0.026 0.000 2.855 181 D HA 0.633 5.272 4.640 -0.001 0.000 0.241 181 D C 0.520 176.818 176.300 -0.004 0.000 1.277 181 D CA 0.110 54.111 54.000 0.003 0.000 0.918 181 D CB 2.034 42.861 40.800 0.045 0.000 1.462 181 D HN 0.828 nan 8.370 nan 0.000 0.559 182 A N 3.888 126.709 122.820 0.002 0.000 1.978 182 A HA -0.132 4.188 4.320 -0.001 0.000 0.220 182 A C 1.597 179.170 177.584 -0.019 0.000 1.170 182 A CA 1.121 53.156 52.037 -0.004 0.000 0.636 182 A CB -0.172 18.835 19.000 0.012 0.000 0.810 182 A HN 0.570 nan 8.150 nan 0.000 0.448 183 M N 0.319 119.913 119.600 -0.011 0.000 2.431 183 M HA 0.039 4.519 4.480 -0.001 0.000 0.237 183 M C 1.566 177.852 176.300 -0.023 0.000 1.130 183 M CA 1.217 56.490 55.300 -0.045 0.000 1.002 183 M CB -1.096 31.479 32.600 -0.042 0.000 1.524 183 M HN 0.584 nan 8.290 nan 0.000 0.482 184 T N -2.632 111.921 114.554 -0.001 0.000 3.067 184 T HA 0.029 4.378 4.350 -0.001 0.000 0.261 184 T C 1.387 176.082 174.700 -0.007 0.000 1.110 184 T CA 0.618 62.726 62.100 0.013 0.000 1.113 184 T CB -0.247 68.616 68.868 -0.009 0.000 0.917 184 T HN 0.170 nan 8.240 nan 0.000 0.499 185 N N 1.973 120.659 118.700 -0.025 0.000 2.443 185 N HA -0.009 4.731 4.740 -0.001 0.000 0.184 185 N C 0.518 176.008 175.510 -0.032 0.000 1.037 185 N CA 0.688 53.721 53.050 -0.028 0.000 0.896 185 N CB -0.186 38.281 38.487 -0.033 0.000 0.959 185 N HN 0.627 nan 8.380 nan 0.000 0.442 186 Q N 0.097 119.871 119.800 -0.044 0.000 2.849 186 Q HA 0.321 4.661 4.340 -0.001 0.000 0.289 186 Q C -2.551 173.434 176.000 -0.026 0.000 1.012 186 Q CA -1.637 54.134 55.803 -0.055 0.000 0.899 186 Q CB 1.445 30.113 28.738 -0.118 0.000 1.235 186 Q HN 0.101 nan 8.270 nan 0.000 0.457 187 P HA -0.063 nan 4.420 nan 0.000 0.268 187 P C -0.802 176.533 177.300 0.058 0.000 1.205 187 P CA -0.446 62.684 63.100 0.050 0.000 0.771 187 P CB 0.577 32.312 31.700 0.059 0.000 0.858 188 L N 4.050 125.322 121.223 0.082 0.000 2.367 188 L HA 0.201 4.541 4.340 -0.001 0.000 0.275 188 L C -0.337 176.636 176.870 0.172 0.000 1.129 188 L CA -0.508 54.369 54.840 0.062 0.000 0.839 188 L CB 0.041 42.035 42.059 -0.108 0.000 1.133 188 L HN 0.210 nan 8.230 nan 0.000 0.453 189 L N 6.126 127.445 121.223 0.159 0.000 2.477 189 L HA 0.396 4.736 4.340 -0.001 0.000 0.272 189 L C 1.107 178.115 176.870 0.230 0.000 1.157 189 L CA 1.464 56.398 54.840 0.158 0.000 0.889 189 L CB 0.318 42.443 42.059 0.110 0.000 1.158 189 L HN 0.876 nan 8.230 nan 0.000 0.473 190 G N 3.385 112.273 108.800 0.148 0.000 2.157 190 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.239 190 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.239 190 G C 0.097 174.942 174.900 -0.091 0.000 0.982 190 G CA 0.256 45.370 45.100 0.024 0.000 0.650 190 G HN 0.572 nan 8.290 nan 0.000 0.527 191 Y N 1.168 121.459 120.300 -0.016 0.000 2.722 191 Y HA 0.400 4.949 4.550 -0.001 0.000 0.314 191 Y C 2.122 178.049 175.900 0.046 0.000 1.008 191 Y CA 0.381 58.469 58.100 -0.020 0.000 1.294 191 Y CB 0.319 38.760 38.460 -0.031 0.000 1.231 191 Y HN 0.160 nan 8.280 nan 0.000 0.558 192 T N 0.250 114.856 114.554 0.087 0.000 2.674 192 T HA -0.142 4.207 4.350 -0.001 0.000 0.265 192 T C 2.084 176.786 174.700 0.003 0.000 1.039 192 T CA 1.418 63.554 62.100 0.060 0.000 1.150 192 T CB 0.012 68.902 68.868 0.038 0.000 0.864 192 T HN 0.286 nan 8.240 nan 0.000 0.427 193 I N 0.561 121.095 120.570 -0.060 0.000 2.226 193 I HA -0.147 4.022 4.170 -0.001 0.000 0.245 193 I C 2.237 178.127 176.117 -0.379 0.000 1.100 193 I CA 1.523 62.672 61.300 -0.251 0.000 1.374 193 I CB -1.168 36.687 38.000 -0.242 0.000 1.057 193 I HN 0.327 nan 8.210 nan 0.000 0.413 194 Y N 2.240 122.385 120.300 -0.258 0.000 2.128 194 Y HA -0.290 4.260 4.550 -0.001 0.000 0.284 194 Y C 2.709 178.544 175.900 -0.109 0.000 1.154 194 Y CA 2.448 60.449 58.100 -0.164 0.000 1.149 194 Y CB -0.692 37.801 38.460 0.056 0.000 0.976 194 Y HN 0.063 nan 8.280 nan 0.000 0.505 195 T N 1.087 115.587 114.554 -0.089 0.000 2.821 195 T HA -0.185 4.164 4.350 -0.001 0.000 0.267 195 T C 1.877 176.463 174.700 -0.191 0.000 1.046 195 T CA 1.895 63.910 62.100 -0.141 0.000 1.139 195 T CB -0.267 68.644 68.868 0.071 0.000 0.871 195 T HN 0.382 nan 8.240 nan 0.000 0.454 196 M N 0.829 120.336 119.600 -0.155 0.000 2.099 196 M HA -0.004 4.476 4.480 -0.001 0.000 0.262 196 M C 2.860 179.111 176.300 -0.082 0.000 1.067 196 M CA 1.500 56.766 55.300 -0.057 0.000 1.124 196 M CB -0.479 32.175 32.600 0.089 0.000 1.353 196 M HN 0.291 nan 8.290 nan 0.000 0.410 197 A N 0.652 123.263 122.820 -0.350 0.000 1.892 197 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 197 A C 2.139 179.602 177.584 -0.201 0.000 1.188 197 A CA 1.752 53.627 52.037 -0.271 0.000 0.631 197 A CB -0.566 18.131 19.000 -0.504 0.000 0.822 197 A HN 0.293 nan 8.150 nan 0.000 0.447 198 K N -0.609 119.577 120.400 -0.356 0.000 2.063 198 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 198 K C 2.126 178.634 176.600 -0.153 0.000 1.048 198 K CA 1.330 57.443 56.287 -0.291 0.000 0.928 198 K CB -1.247 30.989 32.500 -0.441 0.000 0.713 198 K HN 0.503 nan 8.250 nan 0.000 0.442 199 G N 1.216 109.942 108.800 -0.123 0.000 2.440 199 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.218 199 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.218 199 G C 1.732 176.610 174.900 -0.037 0.000 1.154 199 G CA 1.342 46.406 45.100 -0.061 0.000 0.767 199 G HN 0.389 nan 8.290 nan 0.000 0.552 200 A N 0.396 123.209 122.820 -0.011 0.000 1.908 200 A HA 0.019 4.339 4.320 -0.001 0.000 0.218 200 A C 2.361 179.930 177.584 -0.025 0.000 1.181 200 A CA 1.722 53.758 52.037 -0.001 0.000 0.627 200 A CB -0.490 18.548 19.000 0.064 0.000 0.818 200 A HN 0.417 nan 8.150 nan 0.000 0.445 201 L N 0.117 121.318 121.223 -0.036 0.000 2.042 201 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 201 L C 2.181 179.029 176.870 -0.036 0.000 1.076 201 L CA 2.372 57.189 54.840 -0.038 0.000 0.749 201 L CB -0.696 41.329 42.059 -0.056 0.000 0.893 201 L HN 0.537 nan 8.230 nan 0.000 0.432 202 E N -0.971 119.202 120.200 -0.044 0.000 2.077 202 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 202 E C 2.075 178.659 176.600 -0.028 0.000 0.989 202 E CA 0.994 57.372 56.400 -0.036 0.000 0.800 202 E CB -0.491 29.186 29.700 -0.039 0.000 0.746 202 E HN 0.670 nan 8.360 nan 0.000 0.452 203 G N 1.257 110.039 108.800 -0.029 0.000 2.418 203 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 203 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 203 G C 1.528 176.416 174.900 -0.020 0.000 1.158 203 G CA 0.548 45.632 45.100 -0.028 0.000 0.771 203 G HN 0.158 nan 8.290 nan 0.000 0.545 204 L N 1.185 122.399 121.223 -0.015 0.000 2.042 204 L HA -0.036 4.304 4.340 -0.001 0.000 0.210 204 L C 2.870 179.742 176.870 0.005 0.000 1.076 204 L CA 2.592 57.439 54.840 0.010 0.000 0.749 204 L CB -1.106 40.968 42.059 0.026 0.000 0.893 204 L HN 0.193 nan 8.230 nan 0.000 0.432 205 T N -0.318 114.229 114.554 -0.011 0.000 2.665 205 T HA -0.227 4.123 4.350 -0.001 0.000 0.268 205 T C 2.035 176.726 174.700 -0.015 0.000 1.035 205 T CA 1.949 64.038 62.100 -0.018 0.000 1.151 205 T CB -0.195 68.659 68.868 -0.023 0.000 0.862 205 T HN 0.380 nan 8.240 nan 0.000 0.438 206 R N 0.330 120.821 120.500 -0.014 0.000 2.062 206 R HA 0.043 4.382 4.340 -0.001 0.000 0.226 206 R C 3.000 179.295 176.300 -0.009 0.000 1.125 206 R CA 1.278 57.370 56.100 -0.014 0.000 0.966 206 R CB -0.513 29.778 30.300 -0.015 0.000 0.861 206 R HN 0.258 nan 8.270 nan 0.000 0.433 207 S N 0.461 116.159 115.700 -0.003 0.000 2.368 207 S HA -0.126 4.344 4.470 -0.001 0.000 0.225 207 S C 2.017 176.627 174.600 0.018 0.000 1.030 207 S CA 1.328 59.532 58.200 0.006 0.000 0.999 207 S CB -0.090 63.115 63.200 0.008 0.000 0.844 207 S HN 0.426 nan 8.310 nan 0.000 0.459 208 A N 1.165 123.998 122.820 0.022 0.000 1.929 208 A HA 0.316 4.635 4.320 -0.001 0.000 0.216 208 A C 2.439 180.026 177.584 0.006 0.000 1.176 208 A CA 1.626 53.676 52.037 0.022 0.000 0.628 208 A CB -1.285 17.726 19.000 0.018 0.000 0.816 208 A HN 0.727 nan 8.150 nan 0.000 0.444 209 A N -0.347 122.469 122.820 -0.006 0.000 1.908 209 A HA -0.072 4.247 4.320 -0.001 0.000 0.218 209 A C 2.139 179.715 177.584 -0.014 0.000 1.181 209 A CA 1.774 53.802 52.037 -0.015 0.000 0.627 209 A CB -0.623 18.362 19.000 -0.025 0.000 0.818 209 A HN 0.607 nan 8.150 nan 0.000 0.445 210 L N -0.207 121.010 121.223 -0.010 0.000 1.994 210 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 210 L C 2.350 179.220 176.870 -0.000 0.000 1.071 210 L CA 2.687 57.522 54.840 -0.009 0.000 0.745 210 L CB -0.573 41.481 42.059 -0.007 0.000 0.892 210 L HN 0.580 nan 8.230 nan 0.000 0.431 211 E N -0.929 119.277 120.200 0.010 0.000 2.204 211 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 211 E C 1.948 178.558 176.600 0.017 0.000 0.989 211 E CA 0.966 57.376 56.400 0.016 0.000 0.824 211 E CB -0.045 29.672 29.700 0.029 0.000 0.756 211 E HN 0.571 nan 8.360 nan 0.000 0.477 212 L N -0.374 120.860 121.223 0.017 0.000 2.585 212 L HA 0.241 4.580 4.340 -0.001 0.000 0.226 212 L C 2.271 179.151 176.870 0.017 0.000 1.113 212 L CA 0.214 55.066 54.840 0.021 0.000 0.876 212 L CB -0.010 42.069 42.059 0.033 0.000 1.072 212 L HN 0.126 nan 8.230 nan 0.000 0.468 213 A N 1.655 124.479 122.820 0.007 0.000 1.892 213 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 213 A C -0.062 177.529 177.584 0.011 0.000 1.188 213 A CA 1.799 53.837 52.037 0.001 0.000 0.631 213 A CB -1.691 17.298 19.000 -0.018 0.000 0.822 213 A HN 0.284 nan 8.150 nan 0.000 0.447 214 P HA -0.079 nan 4.420 nan 0.000 0.220 214 P C 0.984 178.295 177.300 0.019 0.000 1.148 214 P CA 0.783 63.892 63.100 0.014 0.000 0.803 214 P CB -0.078 31.628 31.700 0.010 0.000 0.782 215 L N -1.329 119.903 121.223 0.016 0.000 2.592 215 L HA 0.110 4.450 4.340 -0.001 0.000 0.227 215 L C 0.480 177.383 176.870 0.055 0.000 1.127 215 L CA 0.261 55.108 54.840 0.012 0.000 0.884 215 L CB -0.698 41.342 42.059 -0.032 0.000 1.065 215 L HN -0.004 nan 8.230 nan 0.000 0.457 216 Q N 0.029 119.869 119.800 0.067 0.000 2.481 216 Q HA -0.205 4.135 4.340 -0.001 0.000 0.272 216 Q C -0.169 175.926 176.000 0.158 0.000 1.157 216 Q CA 0.614 56.479 55.803 0.103 0.000 0.935 216 Q CB -1.681 27.134 28.738 0.128 0.000 1.338 216 Q HN 0.498 nan 8.270 nan 0.000 0.494 217 I N 1.482 122.123 120.570 0.119 0.000 2.301 217 I HA 0.210 4.380 4.170 -0.001 0.000 0.292 217 I C 0.699 176.866 176.117 0.083 0.000 1.046 217 I CA -0.216 61.178 61.300 0.157 0.000 1.282 217 I CB 0.727 38.812 38.000 0.142 0.000 1.409 217 I HN 0.020 nan 8.210 nan 0.000 0.484 218 R N 5.018 125.565 120.500 0.079 0.000 2.410 218 R HA 0.620 4.960 4.340 -0.001 0.000 0.288 218 R C -0.980 175.314 176.300 -0.010 0.000 1.051 218 R CA -0.600 55.511 56.100 0.018 0.000 1.021 218 R CB 1.664 31.970 30.300 0.010 0.000 1.032 218 R HN 0.349 nan 8.270 nan 0.000 0.481 219 V N 3.678 123.575 119.914 -0.028 0.000 2.524 219 V HA 0.342 4.462 4.120 -0.001 0.000 0.297 219 V C -0.522 175.549 176.094 -0.037 0.000 1.035 219 V CA -0.892 61.381 62.300 -0.044 0.000 0.867 219 V CB 1.512 33.310 31.823 -0.042 0.000 1.004 219 V HN 0.807 nan 8.190 nan 0.000 0.426 220 N N 2.151 120.827 118.700 -0.040 0.000 2.629 220 N HA 0.742 5.481 4.740 -0.001 0.000 0.279 220 N C -0.322 175.172 175.510 -0.026 0.000 1.344 220 N CA -0.419 52.615 53.050 -0.026 0.000 0.789 220 N CB 2.915 41.393 38.487 -0.014 0.000 1.508 220 N HN 0.776 nan 8.380 nan 0.000 0.516 221 G N -0.506 108.286 108.800 -0.014 0.000 2.481 221 G HA2 0.609 4.569 3.960 -0.001 0.000 0.315 221 G HA3 0.609 4.569 3.960 -0.001 0.000 0.315 221 G C -1.290 173.609 174.900 -0.002 0.000 1.231 221 G CA -0.347 44.745 45.100 -0.015 0.000 0.968 221 G HN 0.251 nan 8.290 nan 0.000 0.482 222 V N 0.344 120.257 119.914 -0.002 0.000 2.483 222 V HA 0.724 4.844 4.120 -0.001 0.000 0.297 222 V C 0.403 176.498 176.094 0.002 0.000 1.027 222 V CA -0.513 61.792 62.300 0.008 0.000 0.855 222 V CB 1.859 33.692 31.823 0.016 0.000 0.995 222 V HN 1.046 nan 8.190 nan 0.000 0.424 223 G N 5.678 114.481 108.800 0.004 0.000 2.522 223 G HA2 0.653 4.613 3.960 -0.001 0.000 0.318 223 G HA3 0.653 4.613 3.960 -0.001 0.000 0.318 223 G C -2.962 171.942 174.900 0.007 0.000 1.192 223 G CA -1.496 43.605 45.100 0.001 0.000 0.988 223 G HN 0.475 nan 8.290 nan 0.000 0.480 224 P HA 0.179 nan 4.420 nan 0.000 0.272 224 P C 0.949 178.257 177.300 0.014 0.000 1.223 224 P CA -0.007 63.096 63.100 0.005 0.000 0.784 224 P CB 1.719 33.412 31.700 -0.012 0.000 0.923 225 G N 1.638 110.459 108.800 0.035 0.000 2.618 225 G HA2 0.207 4.167 3.960 -0.001 0.000 0.222 225 G HA3 0.207 4.167 3.960 -0.001 0.000 0.222 225 G C -0.465 174.463 174.900 0.046 0.000 1.520 225 G CA -0.085 45.069 45.100 0.090 0.000 0.930 225 G HN 0.381 nan 8.290 nan 0.000 0.547 226 L N 1.644 122.868 121.223 0.002 0.000 2.316 226 L HA 0.548 4.888 4.340 -0.001 0.000 0.280 226 L C -0.931 175.907 176.870 -0.052 0.000 1.006 226 L CA -0.309 54.488 54.840 -0.072 0.000 0.836 226 L CB 2.114 44.072 42.059 -0.168 0.000 1.221 226 L HN 0.105 nan 8.230 nan 0.000 0.418 227 S N 1.443 117.114 115.700 -0.048 0.000 2.594 227 S HA 0.358 4.828 4.470 -0.001 0.000 0.296 227 S C 0.130 174.727 174.600 -0.004 0.000 1.124 227 S CA -0.628 57.561 58.200 -0.017 0.000 1.011 227 S CB 2.096 65.286 63.200 -0.016 0.000 1.016 227 S HN 0.664 nan 8.310 nan 0.000 0.485 228 V N 0.719 120.651 119.914 0.031 0.000 5.820 228 V HA -0.208 3.912 4.120 -0.001 0.000 0.300 228 V C -0.262 175.875 176.094 0.072 0.000 0.585 228 V CA 0.415 62.748 62.300 0.055 0.000 0.629 228 V CB -2.538 29.307 31.823 0.036 0.000 0.291 228 V HN 0.746 nan 8.190 nan 0.000 0.887 229 L N 0.878 122.172 121.223 0.117 0.000 2.584 229 L HA 0.259 4.599 4.340 -0.001 0.000 0.272 229 L C 0.792 177.765 176.870 0.173 0.000 1.195 229 L CA 0.168 55.109 54.840 0.167 0.000 0.920 229 L CB 0.602 42.828 42.059 0.278 0.000 1.173 229 L HN 0.460 nan 8.230 nan 0.000 0.489 230 V N 2.103 122.080 119.914 0.105 0.000 2.585 230 V HA -0.043 4.077 4.120 -0.001 0.000 0.296 230 V C 0.292 176.418 176.094 0.052 0.000 1.035 230 V CA -0.819 61.510 62.300 0.048 0.000 1.084 230 V CB 0.534 32.383 31.823 0.043 0.000 0.953 230 V HN 0.774 nan 8.190 nan 0.000 0.483 231 D N 2.204 122.530 120.400 -0.125 0.000 2.542 231 D HA -0.024 4.615 4.640 -0.001 0.000 0.242 231 D C 0.425 176.704 176.300 -0.035 0.000 1.207 231 D CA -0.169 53.679 54.000 -0.253 0.000 1.172 231 D CB -0.074 40.334 40.800 -0.654 0.000 1.126 231 D HN 0.578 nan 8.370 nan 0.000 0.500 232 D N 0.591 121.057 120.400 0.110 0.000 2.389 232 D HA -0.042 4.598 4.640 -0.001 0.000 0.221 232 D C 0.687 177.047 176.300 0.100 0.000 0.974 232 D CA 0.952 55.022 54.000 0.115 0.000 0.923 232 D CB 0.095 40.997 40.800 0.170 0.000 0.892 232 D HN 0.467 nan 8.370 nan 0.000 0.518 238 W N 2.523 123.809 121.300 -0.022 0.000 2.304 238 W HA -0.187 4.473 4.660 -0.001 0.000 0.315 238 W C 1.962 178.483 176.519 0.004 0.000 1.233 238 W CA 2.741 60.128 57.345 0.070 0.000 1.261 238 W CB 0.041 29.537 29.460 0.060 0.000 1.150 238 W HN 0.242 nan 8.180 nan 0.000 0.494 239 E N 0.075 120.174 120.200 -0.168 0.000 2.204 239 E HA -0.077 4.272 4.350 -0.001 0.000 0.194 239 E C 2.336 178.749 176.600 -0.311 0.000 0.989 239 E CA 1.279 57.457 56.400 -0.370 0.000 0.824 239 E CB -1.085 28.536 29.700 -0.133 0.000 0.756 239 E HN 0.491 nan 8.360 nan 0.000 0.477 240 G N 1.750 110.358 108.800 -0.320 0.000 2.545 240 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.217 240 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.217 240 G C 1.392 176.094 174.900 -0.330 0.000 1.218 240 G CA 1.213 46.105 45.100 -0.348 0.000 0.787 240 G HN 0.361 nan 8.290 nan 0.000 0.571 241 H N 0.333 119.319 119.070 -0.141 0.000 2.299 241 H HA 0.036 4.591 4.556 -0.001 0.000 0.302 241 H C 2.723 177.872 175.328 -0.299 0.000 1.078 241 H CA 1.121 57.061 56.048 -0.179 0.000 1.323 241 H CB -0.513 29.156 29.762 -0.155 0.000 1.381 241 H HN 0.240 nan 8.280 nan 0.000 0.498 242 R N 0.766 121.143 120.500 -0.206 0.000 2.191 242 R HA -0.217 4.122 4.340 -0.001 0.000 0.248 242 R C 2.660 178.803 176.300 -0.261 0.000 1.127 242 R CA 2.591 58.499 56.100 -0.320 0.000 0.943 242 R CB -0.441 29.537 30.300 -0.536 0.000 0.891 242 R HN 0.443 nan 8.270 nan 0.000 0.439 243 S N 0.062 115.624 115.700 -0.230 0.000 2.547 243 S HA -0.030 4.439 4.470 -0.001 0.000 0.235 243 S C 0.951 175.482 174.600 -0.115 0.000 0.980 243 S CA 0.844 58.948 58.200 -0.159 0.000 0.941 243 S CB 0.199 63.316 63.200 -0.140 0.000 0.763 243 S HN 0.156 nan 8.310 nan 0.000 0.532 244 K N 1.431 121.754 120.400 -0.128 0.000 2.455 244 K HA 0.363 4.683 4.320 -0.001 0.000 0.206 244 K C -0.444 176.109 176.600 -0.078 0.000 1.027 244 K CA -0.145 56.112 56.287 -0.050 0.000 1.113 244 K CB 0.546 33.082 32.500 0.060 0.000 0.850 244 K HN 0.290 nan 8.250 nan 0.000 0.503 245 V N 3.690 123.475 119.914 -0.214 0.000 2.427 245 V HA 0.057 4.176 4.120 -0.001 0.000 0.268 245 V C -1.435 174.608 176.094 -0.084 0.000 1.046 245 V CA -1.193 60.999 62.300 -0.181 0.000 0.970 245 V CB 1.052 32.729 31.823 -0.243 0.000 1.001 245 V HN 0.017 nan 8.190 nan 0.000 0.476 246 P HA -0.132 nan 4.420 nan 0.000 0.214 246 P C 0.495 177.718 177.300 -0.130 0.000 1.163 246 P CA 0.711 63.778 63.100 -0.056 0.000 0.889 246 P CB 0.163 31.842 31.700 -0.035 0.000 0.790 247 L N 0.003 121.096 121.223 -0.216 0.000 2.342 247 L HA 0.115 4.454 4.340 -0.001 0.000 0.285 247 L C -0.095 176.494 176.870 -0.469 0.000 1.095 247 L CA 0.009 54.555 54.840 -0.489 0.000 0.843 247 L CB -1.407 40.259 42.059 -0.655 0.000 1.201 247 L HN 0.155 nan 8.230 nan 0.000 0.445 248 Y N 1.811 122.088 120.300 -0.037 0.000 4.779 248 Y HA -0.365 4.185 4.550 -0.000 0.000 0.284 248 Y C 1.183 177.043 175.900 -0.068 0.000 0.973 248 Y CA 0.568 58.641 58.100 -0.045 0.000 1.792 248 Y CB -2.320 36.116 38.460 -0.041 0.000 1.120 248 Y HN 0.695 nan 8.280 nan 0.000 0.450 249 Q N -0.406 119.400 119.800 0.010 0.000 2.453 249 Q HA -0.231 4.108 4.340 -0.001 0.000 0.294 249 Q C 0.246 176.192 176.000 -0.090 0.000 1.295 249 Q CA 1.777 57.544 55.803 -0.059 0.000 0.853 249 Q CB -1.216 27.487 28.738 -0.058 0.000 1.193 249 Q HN 0.836 nan 8.270 nan 0.000 0.461 250 R N -1.286 119.181 120.500 -0.056 0.000 2.781 250 R HA 0.654 4.993 4.340 -0.001 0.000 0.269 250 R C -1.097 175.153 176.300 -0.084 0.000 1.025 250 R CA -0.981 55.059 56.100 -0.100 0.000 0.914 250 R CB 1.010 31.285 30.300 -0.042 0.000 1.236 250 R HN 0.014 nan 8.270 nan 0.000 0.465 251 D N 0.801 121.141 120.400 -0.099 0.000 2.360 251 D HA 0.050 4.690 4.640 -0.001 0.000 0.242 251 D C -0.111 176.195 176.300 0.010 0.000 1.184 251 D CA -0.346 53.620 54.000 -0.055 0.000 0.930 251 D CB 1.011 41.787 40.800 -0.041 0.000 1.161 251 D HN 0.592 nan 8.370 nan 0.000 0.447 252 S N -0.185 115.526 115.700 0.019 0.000 2.632 252 S HA 0.370 4.840 4.470 -0.001 0.000 0.267 252 S C 0.341 174.962 174.600 0.034 0.000 1.276 252 S CA -0.626 57.599 58.200 0.041 0.000 0.998 252 S CB 0.750 63.974 63.200 0.040 0.000 0.953 252 S HN 0.684 nan 8.310 nan 0.000 0.547 253 S N 0.979 116.698 115.700 0.031 0.000 2.669 253 S HA 0.625 5.095 4.470 -0.001 0.000 0.270 253 S C 1.360 175.975 174.600 0.025 0.000 1.225 253 S CA -0.445 57.772 58.200 0.027 0.000 0.991 253 S CB 0.649 63.859 63.200 0.017 0.000 0.987 253 S HN 1.330 nan 8.310 nan 0.000 0.552 254 A N 1.328 124.162 122.820 0.023 0.000 1.902 254 A HA 0.141 4.460 4.320 -0.001 0.000 0.217 254 A C 2.351 179.949 177.584 0.023 0.000 1.181 254 A CA 1.808 53.858 52.037 0.022 0.000 0.623 254 A CB -1.661 17.352 19.000 0.022 0.000 0.818 254 A HN 1.351 nan 8.150 nan 0.000 0.443 255 A N -0.373 122.461 122.820 0.023 0.000 1.969 255 A HA -0.113 4.207 4.320 -0.001 0.000 0.218 255 A C 1.825 179.425 177.584 0.027 0.000 1.169 255 A CA 1.454 53.506 52.037 0.025 0.000 0.635 255 A CB -0.476 18.537 19.000 0.021 0.000 0.810 255 A HN 0.622 nan 8.150 nan 0.000 0.445 256 E N -0.513 119.702 120.200 0.026 0.000 2.265 256 E HA -0.104 4.246 4.350 -0.001 0.000 0.196 256 E C 1.687 178.308 176.600 0.035 0.000 0.996 256 E CA 1.097 57.517 56.400 0.033 0.000 0.832 256 E CB -0.076 29.650 29.700 0.043 0.000 0.756 256 E HN 0.472 nan 8.360 nan 0.000 0.491 257 V N 0.229 120.162 119.914 0.031 0.000 2.436 257 V HA -0.160 3.959 4.120 -0.001 0.000 0.240 257 V C 2.334 178.447 176.094 0.032 0.000 1.040 257 V CA 1.504 63.822 62.300 0.029 0.000 1.052 257 V CB 0.008 31.844 31.823 0.021 0.000 0.707 257 V HN 0.320 nan 8.190 nan 0.000 0.469 258 S N 0.009 115.728 115.700 0.031 0.000 2.399 258 S HA -0.239 4.231 4.470 -0.001 0.000 0.231 258 S C 1.573 176.200 174.600 0.045 0.000 1.022 258 S CA 1.574 59.793 58.200 0.032 0.000 0.983 258 S CB -0.539 62.678 63.200 0.029 0.000 0.803 258 S HN 0.546 nan 8.310 nan 0.000 0.480 259 D N 1.560 121.990 120.400 0.050 0.000 2.182 259 D HA -0.041 4.599 4.640 -0.001 0.000 0.201 259 D C 2.048 178.408 176.300 0.100 0.000 0.986 259 D CA 0.999 55.039 54.000 0.066 0.000 0.847 259 D CB -0.383 40.447 40.800 0.050 0.000 0.942 259 D HN 0.398 nan 8.370 nan 0.000 0.467 260 V N 0.483 120.449 119.914 0.087 0.000 2.323 260 V HA -0.187 3.932 4.120 -0.001 0.000 0.244 260 V C 2.705 178.883 176.094 0.138 0.000 1.041 260 V CA 0.872 63.244 62.300 0.121 0.000 1.025 260 V CB -0.597 31.272 31.823 0.076 0.000 0.656 260 V HN 0.039 nan 8.190 nan 0.000 0.451 261 V N 0.078 120.038 119.914 0.076 0.000 2.252 261 V HA -0.302 3.817 4.120 -0.001 0.000 0.249 261 V C 2.345 178.458 176.094 0.032 0.000 1.056 261 V CA 2.247 64.570 62.300 0.039 0.000 1.022 261 V CB -0.685 31.144 31.823 0.009 0.000 0.641 261 V HN 0.393 nan 8.190 nan 0.000 0.445 262 I N -0.739 119.862 120.570 0.052 0.000 2.163 262 I HA -0.219 3.950 4.170 -0.001 0.000 0.243 262 I C 2.160 178.329 176.117 0.087 0.000 1.085 262 I CA 1.456 62.786 61.300 0.050 0.000 1.347 262 I CB -0.846 37.197 38.000 0.072 0.000 1.044 262 I HN 0.330 nan 8.210 nan 0.000 0.408 263 F N 0.991 120.953 119.950 0.020 0.000 2.065 263 F HA -0.254 4.272 4.527 -0.001 0.000 0.298 263 F C 2.297 178.113 175.800 0.027 0.000 1.112 263 F CA 1.768 59.784 58.000 0.027 0.000 1.212 263 F CB -0.570 38.445 39.000 0.024 0.000 0.975 263 F HN -0.043 nan 8.300 nan 0.000 0.476 264 L N -0.720 120.456 121.223 -0.078 0.000 2.127 264 L HA -0.309 4.030 4.340 -0.001 0.000 0.211 264 L C 2.451 179.211 176.870 -0.182 0.000 1.089 264 L CA 1.270 56.011 54.840 -0.164 0.000 0.757 264 L CB -0.967 41.091 42.059 -0.003 0.000 0.899 264 L HN 0.327 nan 8.230 nan 0.000 0.434 265 C N -0.712 118.515 119.300 -0.122 0.000 2.514 265 C HA 0.005 4.464 4.460 -0.001 0.000 0.271 265 C C 1.910 176.869 174.990 -0.052 0.000 1.399 265 C CA -0.053 58.917 59.018 -0.079 0.000 1.765 265 C CB -0.865 26.815 27.740 -0.100 0.000 1.893 265 C HN 0.574 nan 8.230 nan 0.000 0.531 266 S N 1.347 116.970 115.700 -0.129 0.000 2.585 266 S HA 0.137 4.607 4.470 -0.001 0.000 0.273 266 S C 1.173 175.685 174.600 -0.146 0.000 1.339 266 S CA 0.371 58.508 58.200 -0.105 0.000 1.028 266 S CB 0.909 64.047 63.200 -0.103 0.000 0.906 266 S HN 0.588 nan 8.310 nan 0.000 0.528 267 S N 1.968 117.625 115.700 -0.072 0.000 2.442 267 S HA -0.108 4.362 4.470 -0.001 0.000 0.236 267 S C 1.394 175.956 174.600 -0.063 0.000 1.007 267 S CA 0.726 58.893 58.200 -0.054 0.000 0.965 267 S CB -0.545 62.636 63.200 -0.031 0.000 0.773 267 S HN 0.796 nan 8.310 nan 0.000 0.504 268 K N 1.217 121.564 120.400 -0.089 0.000 2.362 268 K HA 0.133 4.453 4.320 -0.001 0.000 0.200 268 K C 1.294 177.817 176.600 -0.128 0.000 1.046 268 K CA 0.904 57.160 56.287 -0.052 0.000 0.952 268 K CB -0.209 32.327 32.500 0.059 0.000 0.753 268 K HN 0.531 nan 8.250 nan 0.000 0.466 269 A N 1.587 124.223 122.820 -0.305 0.000 2.630 269 A HA 0.037 4.357 4.320 -0.001 0.000 0.290 269 A C 1.375 178.901 177.584 -0.097 0.000 1.267 269 A CA -0.348 51.503 52.037 -0.309 0.000 0.950 269 A CB -0.107 18.486 19.000 -0.677 0.000 1.144 269 A HN 0.189 nan 8.150 nan 0.000 0.527 270 K N -1.250 119.139 120.400 -0.019 0.000 2.365 270 K HA -0.092 4.228 4.320 -0.001 0.000 0.199 270 K C 0.811 177.477 176.600 0.111 0.000 1.045 270 K CA 1.006 57.314 56.287 0.035 0.000 0.962 270 K CB -0.242 32.283 32.500 0.042 0.000 0.759 270 K HN 0.404 nan 8.250 nan 0.000 0.469 271 Y N 1.784 122.080 120.300 -0.006 0.000 2.466 271 Y HA 0.311 4.861 4.550 -0.001 0.000 0.272 271 Y C 0.309 176.216 175.900 0.013 0.000 1.169 271 Y CA -0.728 57.378 58.100 0.010 0.000 1.285 271 Y CB 0.321 38.792 38.460 0.018 0.000 1.078 271 Y HN -0.099 nan 8.280 nan 0.000 0.523 272 I N 0.643 121.236 120.570 0.037 0.000 2.325 272 I HA 0.277 4.447 4.170 -0.001 0.000 0.291 272 I C 0.187 176.274 176.117 -0.049 0.000 1.019 272 I CA -0.027 61.274 61.300 0.001 0.000 1.302 272 I CB 1.200 39.227 38.000 0.045 0.000 1.401 272 I HN -0.122 nan 8.210 nan 0.000 0.485 273 T N 3.430 117.941 114.554 -0.071 0.000 2.942 273 T HA 0.532 4.882 4.350 -0.001 0.000 0.327 273 T C 0.296 174.965 174.700 -0.051 0.000 1.360 273 T CA 0.284 62.347 62.100 -0.061 0.000 1.055 273 T CB 1.481 70.302 68.868 -0.078 0.000 1.261 273 T HN 0.974 nan 8.240 nan 0.000 0.485 274 G N 1.979 110.758 108.800 -0.036 0.000 2.159 274 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.256 274 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.256 274 G C 0.282 175.171 174.900 -0.019 0.000 0.977 274 G CA 1.135 46.218 45.100 -0.028 0.000 0.652 274 G HN 1.522 nan 8.290 nan 0.000 0.531 275 T N -2.630 111.917 114.554 -0.012 0.000 2.926 275 T HA 0.709 5.059 4.350 -0.001 0.000 0.289 275 T C -0.013 174.689 174.700 0.003 0.000 1.054 275 T CA -0.165 61.935 62.100 -0.001 0.000 1.015 275 T CB 2.663 71.537 68.868 0.011 0.000 1.167 275 T HN 0.690 nan 8.240 nan 0.000 0.526 276 C N 1.338 120.642 119.300 0.006 0.000 2.561 276 C HA 0.825 5.284 4.460 -0.001 0.000 0.319 276 C C -0.419 174.582 174.990 0.018 0.000 1.198 276 C CA -0.586 58.437 59.018 0.007 0.000 1.665 276 C CB 1.387 29.126 27.740 -0.003 0.000 2.258 276 C HN 0.827 nan 8.230 nan 0.000 0.493 277 V N 2.917 122.845 119.914 0.023 0.000 2.444 277 V HA 0.361 4.481 4.120 -0.001 0.000 0.294 277 V C -0.188 175.918 176.094 0.020 0.000 1.022 277 V CA -0.657 61.660 62.300 0.029 0.000 0.850 277 V CB 1.410 33.262 31.823 0.050 0.000 0.992 277 V HN 0.796 nan 8.190 nan 0.000 0.426 278 K N 3.005 123.413 120.400 0.014 0.000 2.276 278 K HA 0.529 4.848 4.320 -0.001 0.000 0.283 278 K C -0.658 175.952 176.600 0.016 0.000 1.044 278 K CA -0.314 55.980 56.287 0.011 0.000 0.944 278 K CB 1.542 34.046 32.500 0.006 0.000 1.012 278 K HN 0.491 nan 8.250 nan 0.000 0.472 279 V N 4.161 124.087 119.914 0.020 0.000 2.260 279 V HA 0.063 4.182 4.120 -0.001 0.000 0.263 279 V C -0.344 175.767 176.094 0.029 0.000 1.036 279 V CA -0.473 61.841 62.300 0.023 0.000 0.874 279 V CB 0.305 32.144 31.823 0.026 0.000 1.116 279 V HN 0.890 nan 8.190 nan 0.000 0.454 280 D N 1.215 121.633 120.400 0.030 0.000 2.539 280 D HA 0.162 4.802 4.640 -0.001 0.000 0.232 280 D C 1.331 177.660 176.300 0.047 0.000 1.256 280 D CA 0.359 54.392 54.000 0.055 0.000 0.810 280 D CB 0.623 41.472 40.800 0.082 0.000 1.090 280 D HN 0.592 nan 8.370 nan 0.000 0.519 281 G N 0.534 109.334 108.800 0.000 0.000 2.225 281 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.267 281 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.267 281 G C 1.288 176.162 174.900 -0.044 0.000 1.024 281 G CA 0.757 45.818 45.100 -0.064 0.000 0.784 281 G HN 1.420 nan 8.290 nan 0.000 0.507 282 G N -1.719 107.079 108.800 -0.003 0.000 2.184 282 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.264 282 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.264 282 G C 1.067 176.016 174.900 0.081 0.000 0.975 282 G CA 1.305 46.411 45.100 0.010 0.000 0.642 282 G HN 1.428 nan 8.290 nan 0.000 0.536 283 Y N 2.742 123.012 120.300 -0.051 0.000 2.139 283 Y HA -0.245 4.305 4.550 -0.000 0.000 0.282 283 Y C 2.922 178.804 175.900 -0.030 0.000 1.179 283 Y CA 2.436 60.512 58.100 -0.040 0.000 1.161 283 Y CB -0.664 37.773 38.460 -0.037 0.000 0.970 283 Y HN 0.643 nan 8.280 nan 0.000 0.511 284 S N -0.688 114.957 115.700 -0.092 0.000 2.474 284 S HA -0.116 4.354 4.470 -0.001 0.000 0.235 284 S C 1.826 176.358 174.600 -0.113 0.000 0.997 284 S CA 1.114 59.218 58.200 -0.161 0.000 0.949 284 S CB -0.896 62.250 63.200 -0.090 0.000 0.766 284 S HN 0.497 nan 8.310 nan 0.000 0.517 285 L N 2.241 123.426 121.223 -0.062 0.000 2.552 285 L HA 0.090 4.430 4.340 -0.001 0.000 0.227 285 L C 1.425 178.268 176.870 -0.046 0.000 1.146 285 L CA 0.463 55.277 54.840 -0.043 0.000 0.858 285 L CB -1.204 40.842 42.059 -0.022 0.000 0.969 285 L HN 0.456 nan 8.230 nan 0.000 0.451 286 T N -0.652 113.859 114.554 -0.072 0.000 2.874 286 T HA 0.555 4.905 4.350 -0.001 0.000 0.281 286 T C 0.017 174.672 174.700 -0.074 0.000 0.994 286 T CA -0.806 61.264 62.100 -0.050 0.000 1.015 286 T CB 1.798 70.671 68.868 0.009 0.000 1.028 286 T HN 0.338 nan 8.240 nan 0.000 0.523 287 R N 0.026 120.504 120.500 -0.038 0.000 2.836 287 R HA 0.794 5.134 4.340 -0.001 0.000 0.269 287 R C -0.370 175.923 176.300 -0.012 0.000 1.010 287 R CA -1.277 54.803 56.100 -0.034 0.000 0.930 287 R CB 1.181 31.467 30.300 -0.024 0.000 1.218 287 R HN 0.780 nan 8.270 nan 0.000 0.473 288 A N 0.000 122.815 122.820 -0.008 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 288 A CA 0.000 52.041 52.037 0.007 0.000 0.836 288 A CB 0.000 19.005 19.000 0.008 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486