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 3mt6_1_W DATA FIRST_RESID 2 DATA SEQUENCE LVPMVIXXXX XXXXSFDIYS RLLKERVIFL TGQVEDHMAN LIVAQMLFLE DATA SEQUENCE AENPEKDIYL YINSPGGVIT AGMSIYDTMQ FIKPDVSTIC MGQAASMGAF DATA SEQUENCE LLTAGAKGKR FCLPNSRVMI HQPLGGYQGQ ATDIEIHARE ILKVKGRMNE DATA SEQUENCE LMALHTGQSL EQIERDTERD RFLSAPEAVE YGLVDSILTH R 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.867 176.870 -0.006 0.000 1.165 2 L CA 0.000 54.840 54.840 0.001 0.000 0.813 2 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 3 V N 5.774 125.686 119.914 -0.002 0.000 2.347 3 V HA 0.572 4.692 4.120 -0.000 0.000 0.280 3 V C -1.931 174.140 176.094 -0.040 0.000 1.021 3 V CA -1.348 60.936 62.300 -0.027 0.000 0.847 3 V CB 1.217 33.049 31.823 0.015 0.000 0.990 3 V HN 0.734 nan 8.190 nan 0.000 0.444 4 P HA 0.228 nan 4.420 nan 0.000 0.268 4 P C -0.320 176.960 177.300 -0.033 0.000 1.205 4 P CA -0.098 62.971 63.100 -0.052 0.000 0.771 4 P CB 0.359 32.017 31.700 -0.071 0.000 0.858 5 M N 1.916 121.511 119.600 -0.008 0.000 2.444 5 M HA 0.503 4.983 4.480 -0.000 0.000 0.319 5 M C 0.079 176.390 176.300 0.019 0.000 1.183 5 M CA -0.773 54.538 55.300 0.018 0.000 1.032 5 M CB 1.310 33.921 32.600 0.018 0.000 1.569 5 M HN 0.210 nan 8.290 nan 0.000 0.468 6 V N -0.366 119.577 119.914 0.048 0.000 3.114 6 V HA 0.701 4.821 4.120 -0.000 0.000 0.308 6 V C -0.857 175.265 176.094 0.047 0.000 1.168 6 V CA -0.993 61.333 62.300 0.043 0.000 1.015 6 V CB 2.543 34.398 31.823 0.052 0.000 1.050 6 V HN 0.687 nan 8.190 nan 0.000 0.433 17 F N 2.468 122.418 119.950 -0.001 0.000 2.538 17 F HA 0.428 4.955 4.527 -0.000 0.000 0.325 17 F C 0.462 176.257 175.800 -0.009 0.000 1.066 17 F CA -1.026 56.975 58.000 0.001 0.000 0.946 17 F CB 1.574 40.580 39.000 0.009 0.000 1.199 17 F HN 0.663 nan 8.300 nan 0.000 0.473 18 D N 1.267 121.821 120.400 0.257 0.000 2.339 18 D HA 0.080 4.720 4.640 -0.000 0.000 0.245 18 D C 0.988 177.307 176.300 0.031 0.000 1.115 18 D CA -0.365 53.695 54.000 0.100 0.000 0.917 18 D CB 1.126 41.977 40.800 0.084 0.000 1.192 18 D HN 0.478 nan 8.370 nan 0.000 0.428 19 I N 1.385 121.906 120.570 -0.082 0.000 2.194 19 I HA -0.304 3.866 4.170 -0.000 0.000 0.246 19 I C 1.248 177.251 176.117 -0.191 0.000 1.093 19 I CA 1.664 62.855 61.300 -0.182 0.000 1.355 19 I CB -0.304 37.492 38.000 -0.341 0.000 1.046 19 I HN 0.523 nan 8.210 nan 0.000 0.413 20 Y N 0.102 120.356 120.300 -0.077 0.000 2.220 20 Y HA -0.135 4.415 4.550 -0.000 0.000 0.291 20 Y C 2.832 178.674 175.900 -0.096 0.000 1.129 20 Y CA 1.434 59.488 58.100 -0.076 0.000 1.161 20 Y CB -1.096 37.309 38.460 -0.091 0.000 0.997 20 Y HN 0.123 nan 8.280 nan 0.000 0.522 21 S N -0.296 115.395 115.700 -0.016 0.000 2.382 21 S HA -0.208 4.261 4.470 -0.000 0.000 0.228 21 S C 2.080 176.346 174.600 -0.557 0.000 1.027 21 S CA 1.353 59.378 58.200 -0.291 0.000 0.991 21 S CB -0.237 62.772 63.200 -0.319 0.000 0.823 21 S HN 0.270 nan 8.310 nan 0.000 0.469 22 R N 1.350 121.629 120.500 -0.369 0.000 2.073 22 R HA 0.026 4.365 4.340 -0.000 0.000 0.234 22 R C 1.826 178.053 176.300 -0.122 0.000 1.134 22 R CA 1.378 57.329 56.100 -0.248 0.000 0.952 22 R CB -0.935 29.359 30.300 -0.010 0.000 0.850 22 R HN 0.287 nan 8.270 nan 0.000 0.433 23 L N 0.167 121.376 121.223 -0.024 0.000 2.156 23 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 23 L C 2.074 178.954 176.870 0.016 0.000 1.095 23 L CA 0.983 55.852 54.840 0.048 0.000 0.770 23 L CB -0.732 41.450 42.059 0.205 0.000 0.914 23 L HN 0.232 nan 8.230 nan 0.000 0.439 24 L N -0.330 120.890 121.223 -0.005 0.000 2.187 24 L HA -0.219 4.120 4.340 -0.000 0.000 0.213 24 L C 2.437 179.305 176.870 -0.002 0.000 1.100 24 L CA 1.690 56.524 54.840 -0.010 0.000 0.765 24 L CB -0.583 41.447 42.059 -0.049 0.000 0.904 24 L HN 0.222 nan 8.230 nan 0.000 0.437 25 K N -0.743 119.617 120.400 -0.066 0.000 2.155 25 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 25 K C 1.061 177.686 176.600 0.041 0.000 1.052 25 K CA 1.018 57.303 56.287 -0.004 0.000 0.948 25 K CB 0.143 32.621 32.500 -0.036 0.000 0.728 25 K HN 0.286 nan 8.250 nan 0.000 0.448 26 E N 0.833 121.048 120.200 0.026 0.000 2.403 26 E HA 0.015 4.365 4.350 -0.000 0.000 0.187 26 E C -0.479 176.161 176.600 0.067 0.000 1.073 26 E CA 0.067 56.490 56.400 0.039 0.000 0.888 26 E CB 0.171 29.879 29.700 0.014 0.000 1.035 26 E HN 0.226 nan 8.360 nan 0.000 0.471 27 R N -0.849 119.692 120.500 0.068 0.000 3.656 27 R HA -0.120 4.220 4.340 -0.000 0.000 0.297 27 R C -0.596 175.751 176.300 0.078 0.000 1.166 27 R CA 0.312 56.464 56.100 0.087 0.000 0.799 27 R CB -2.397 27.967 30.300 0.108 0.000 1.285 27 R HN -0.067 nan 8.270 nan 0.000 0.477 28 V N 2.094 121.991 119.914 -0.030 0.000 2.370 28 V HA 0.482 4.602 4.120 -0.000 0.000 0.283 28 V C 0.604 176.577 176.094 -0.203 0.000 1.023 28 V CA -0.459 61.696 62.300 -0.241 0.000 0.857 28 V CB 1.745 33.303 31.823 -0.442 0.000 0.985 28 V HN 0.153 nan 8.190 nan 0.000 0.443 29 I N 4.669 125.082 120.570 -0.262 0.000 2.441 29 I HA 0.496 4.666 4.170 -0.000 0.000 0.295 29 I C -0.834 175.146 176.117 -0.228 0.000 0.994 29 I CA -0.410 60.817 61.300 -0.122 0.000 1.144 29 I CB 1.854 39.825 38.000 -0.048 0.000 1.314 29 I HN 0.380 nan 8.210 nan 0.000 0.445 30 F N 5.572 125.478 119.950 -0.073 0.000 2.421 30 F HA 0.468 4.995 4.527 -0.000 0.000 0.337 30 F C -0.070 175.708 175.800 -0.036 0.000 1.105 30 F CA -0.515 57.469 58.000 -0.026 0.000 1.049 30 F CB 1.455 40.409 39.000 -0.078 0.000 1.139 30 F HN 0.247 nan 8.300 nan 0.000 0.479 31 L N 3.783 125.109 121.223 0.171 0.000 2.295 31 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 31 L C -0.919 176.032 176.870 0.135 0.000 1.018 31 L CA 0.091 55.001 54.840 0.115 0.000 0.841 31 L CB 0.550 42.663 42.059 0.090 0.000 1.218 31 L HN 0.596 nan 8.230 nan 0.000 0.424 32 T N 3.616 118.227 114.554 0.096 0.000 2.824 32 T HA 0.717 5.067 4.350 -0.000 0.000 0.282 32 T C 0.326 175.061 174.700 0.057 0.000 0.993 32 T CA 0.267 62.421 62.100 0.089 0.000 0.967 32 T CB 1.663 70.564 68.868 0.056 0.000 0.960 32 T HN 1.005 nan 8.240 nan 0.000 0.441 33 G N 2.904 111.742 108.800 0.063 0.000 2.569 33 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.259 33 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.259 33 G C -0.205 174.723 174.900 0.047 0.000 1.263 33 G CA -0.327 44.803 45.100 0.050 0.000 0.928 33 G HN 0.821 nan 8.290 nan 0.000 0.572 34 Q N -0.647 119.178 119.800 0.041 0.000 2.330 34 Q HA 0.453 4.793 4.340 -0.000 0.000 0.279 34 Q C 0.443 176.468 176.000 0.042 0.000 1.024 34 Q CA 0.155 55.983 55.803 0.041 0.000 0.900 34 Q CB 0.994 29.755 28.738 0.038 0.000 1.221 34 Q HN 0.756 nan 8.270 nan 0.000 0.396 35 V N 5.074 125.013 119.914 0.042 0.000 2.427 35 V HA 0.273 4.392 4.120 -0.000 0.000 0.268 35 V C -0.307 175.808 176.094 0.036 0.000 1.046 35 V CA -0.018 62.307 62.300 0.042 0.000 0.970 35 V CB 0.367 32.217 31.823 0.044 0.000 1.001 35 V HN 0.897 nan 8.190 nan 0.000 0.476 36 E N 2.156 122.378 120.200 0.037 0.000 2.445 36 E HA 0.430 4.779 4.350 -0.000 0.000 0.279 36 E C -0.041 176.568 176.600 0.016 0.000 1.018 36 E CA -0.815 55.605 56.400 0.034 0.000 0.816 36 E CB 0.627 30.361 29.700 0.056 0.000 1.356 36 E HN 0.157 nan 8.360 nan 0.000 0.462 37 D N -0.012 120.371 120.400 -0.029 0.000 2.154 37 D HA -0.213 4.426 4.640 -0.000 0.000 0.190 37 D C 1.290 177.489 176.300 -0.168 0.000 1.003 37 D CA 2.191 56.108 54.000 -0.139 0.000 0.849 37 D CB -0.273 40.364 40.800 -0.271 0.000 0.942 37 D HN 0.597 nan 8.370 nan 0.000 0.446 38 H N -0.717 118.357 119.070 0.007 0.000 2.372 38 H HA -0.010 4.545 4.556 -0.000 0.000 0.301 38 H C 2.094 177.422 175.328 0.000 0.000 1.065 38 H CA 1.524 57.574 56.048 0.003 0.000 1.364 38 H CB -0.184 29.578 29.762 0.001 0.000 1.406 38 H HN 0.194 nan 8.280 nan 0.000 0.521 39 M N 0.029 119.697 119.600 0.113 0.000 2.213 39 M HA 0.078 4.558 4.480 -0.000 0.000 0.263 39 M C 2.272 178.594 176.300 0.037 0.000 1.062 39 M CA 1.879 57.214 55.300 0.057 0.000 1.105 39 M CB -0.327 32.299 32.600 0.044 0.000 1.385 39 M HN 0.138 nan 8.290 nan 0.000 0.417 40 A N 0.601 123.439 122.820 0.030 0.000 1.897 40 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 40 A C 2.312 179.904 177.584 0.013 0.000 1.181 40 A CA 1.650 53.700 52.037 0.022 0.000 0.620 40 A CB -1.128 17.882 19.000 0.016 0.000 0.821 40 A HN 0.731 nan 8.150 nan 0.000 0.443 41 N N -0.270 118.429 118.700 -0.002 0.000 2.223 41 N HA -0.151 4.589 4.740 -0.000 0.000 0.185 41 N C 1.695 177.212 175.510 0.012 0.000 1.016 41 N CA 1.444 54.491 53.050 -0.006 0.000 0.863 41 N CB -0.140 38.330 38.487 -0.027 0.000 0.983 41 N HN 0.339 nan 8.380 nan 0.000 0.429 42 L N 1.427 122.662 121.223 0.021 0.000 2.093 42 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 42 L C 2.097 178.972 176.870 0.009 0.000 1.085 42 L CA 1.105 55.953 54.840 0.013 0.000 0.755 42 L CB -0.360 41.705 42.059 0.010 0.000 0.904 42 L HN 0.161 nan 8.230 nan 0.000 0.435 43 I N -2.011 118.568 120.570 0.015 0.000 2.315 43 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 43 I C 2.252 178.384 176.117 0.025 0.000 1.117 43 I CA 0.758 62.070 61.300 0.019 0.000 1.404 43 I CB -0.252 37.763 38.000 0.026 0.000 1.071 43 I HN 0.034 nan 8.210 nan 0.000 0.419 44 V N 1.068 120.996 119.914 0.023 0.000 2.343 44 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 44 V C 2.733 178.847 176.094 0.033 0.000 1.051 44 V CA 2.013 64.327 62.300 0.023 0.000 1.036 44 V CB -0.979 30.850 31.823 0.010 0.000 0.654 44 V HN 0.492 nan 8.190 nan 0.000 0.451 45 A N -0.850 121.988 122.820 0.030 0.000 1.902 45 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 45 A C 2.176 179.807 177.584 0.079 0.000 1.181 45 A CA 1.995 54.059 52.037 0.044 0.000 0.623 45 A CB -0.491 18.521 19.000 0.020 0.000 0.818 45 A HN 0.626 nan 8.150 nan 0.000 0.443 46 Q N -1.077 118.757 119.800 0.057 0.000 2.124 46 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 46 Q C 2.202 178.286 176.000 0.139 0.000 0.977 46 Q CA 1.674 57.530 55.803 0.089 0.000 0.850 46 Q CB -0.254 28.508 28.738 0.040 0.000 0.901 46 Q HN 0.723 nan 8.270 nan 0.000 0.429 47 M N 0.020 119.671 119.600 0.085 0.000 2.132 47 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 47 M C 2.074 178.423 176.300 0.081 0.000 1.065 47 M CA 1.286 56.626 55.300 0.067 0.000 1.122 47 M CB -0.163 32.460 32.600 0.039 0.000 1.365 47 M HN 0.223 nan 8.290 nan 0.000 0.411 48 L N -0.952 120.328 121.223 0.095 0.000 2.046 48 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 48 L C 2.523 179.458 176.870 0.109 0.000 1.077 48 L CA 1.269 56.165 54.840 0.093 0.000 0.747 48 L CB -0.741 41.364 42.059 0.077 0.000 0.896 48 L HN 0.239 nan 8.230 nan 0.000 0.432 49 F N 0.885 120.843 119.950 0.013 0.000 2.075 49 F HA -0.219 4.308 4.527 -0.000 0.000 0.297 49 F C 2.255 178.062 175.800 0.011 0.000 1.113 49 F CA 1.520 59.529 58.000 0.013 0.000 1.218 49 F CB -0.232 38.775 39.000 0.011 0.000 0.984 49 F HN -0.148 nan 8.300 nan 0.000 0.472 50 L N 0.328 121.562 121.223 0.019 0.000 2.042 50 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 50 L C 2.594 179.374 176.870 -0.151 0.000 1.076 50 L CA 2.016 56.795 54.840 -0.102 0.000 0.749 50 L CB -0.948 41.135 42.059 0.041 0.000 0.893 50 L HN 0.326 nan 8.230 nan 0.000 0.432 51 E N 0.417 120.570 120.200 -0.078 0.000 2.058 51 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 51 E C 2.208 178.748 176.600 -0.100 0.000 0.997 51 E CA 1.382 57.744 56.400 -0.064 0.000 0.801 51 E CB -0.011 29.687 29.700 -0.004 0.000 0.746 51 E HN 0.463 nan 8.360 nan 0.000 0.450 52 A N 1.379 124.121 122.820 -0.131 0.000 1.908 52 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 52 A C 2.035 179.499 177.584 -0.200 0.000 1.181 52 A CA 1.674 53.624 52.037 -0.145 0.000 0.627 52 A CB -0.519 18.395 19.000 -0.143 0.000 0.818 52 A HN 0.273 nan 8.150 nan 0.000 0.445 53 E N -0.279 119.717 120.200 -0.339 0.000 2.031 53 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 53 E C 0.251 176.757 176.600 -0.156 0.000 0.994 53 E CA 0.976 57.198 56.400 -0.297 0.000 0.800 53 E CB -0.168 29.278 29.700 -0.423 0.000 0.752 53 E HN 0.536 nan 8.360 nan 0.000 0.447 54 N N -0.758 117.863 118.700 -0.132 0.000 2.571 54 N HA 0.128 4.868 4.740 -0.000 0.000 0.286 54 N C -2.526 172.941 175.510 -0.073 0.000 1.138 54 N CA -1.621 51.381 53.050 -0.081 0.000 0.859 54 N CB 1.725 40.179 38.487 -0.056 0.000 1.414 54 N HN -0.296 nan 8.380 nan 0.000 0.529 55 P HA 0.025 nan 4.420 nan 0.000 0.230 55 P C 0.444 177.709 177.300 -0.058 0.000 1.158 55 P CA 0.986 64.050 63.100 -0.060 0.000 0.769 55 P CB 0.588 32.256 31.700 -0.054 0.000 0.807 56 E N -0.973 119.197 120.200 -0.051 0.000 2.389 56 E HA 0.096 4.445 4.350 -0.000 0.000 0.199 56 E C 0.517 177.091 176.600 -0.044 0.000 0.978 56 E CA 0.287 56.660 56.400 -0.045 0.000 0.912 56 E CB 0.138 29.819 29.700 -0.033 0.000 0.907 56 E HN 0.309 nan 8.360 nan 0.000 0.494 57 K N 1.958 122.331 120.400 -0.044 0.000 2.218 57 K HA 0.097 4.417 4.320 -0.000 0.000 0.276 57 K C -0.340 176.211 176.600 -0.081 0.000 1.022 57 K CA -0.483 55.781 56.287 -0.038 0.000 0.946 57 K CB 0.761 33.251 32.500 -0.017 0.000 1.000 57 K HN -0.155 nan 8.250 nan 0.000 0.468 58 D N 2.003 122.337 120.400 -0.110 0.000 2.449 58 D HA 0.067 4.707 4.640 -0.000 0.000 0.236 58 D C 0.038 176.103 176.300 -0.392 0.000 1.149 58 D CA 0.448 54.285 54.000 -0.272 0.000 0.878 58 D CB 0.529 41.114 40.800 -0.360 0.000 1.198 58 D HN 0.268 nan 8.370 nan 0.000 0.446 59 I N 1.467 121.765 120.570 -0.454 0.000 2.562 59 I HA 0.279 4.448 4.170 -0.000 0.000 0.301 59 I C -0.754 175.030 176.117 -0.556 0.000 1.003 59 I CA -0.903 60.176 61.300 -0.367 0.000 1.127 59 I CB 1.186 39.088 38.000 -0.163 0.000 1.304 59 I HN 0.195 nan 8.210 nan 0.000 0.446 60 Y N 5.271 125.527 120.300 -0.074 0.000 2.364 60 Y HA 0.543 5.093 4.550 -0.000 0.000 0.340 60 Y C -0.558 175.236 175.900 -0.177 0.000 0.975 60 Y CA -0.858 57.191 58.100 -0.085 0.000 1.089 60 Y CB 1.763 40.150 38.460 -0.122 0.000 1.192 60 Y HN 0.295 nan 8.280 nan 0.000 0.454 61 L N 4.585 125.863 121.223 0.093 0.000 2.345 61 L HA 0.489 4.828 4.340 -0.000 0.000 0.274 61 L C -1.828 175.164 176.870 0.204 0.000 0.999 61 L CA -0.849 54.014 54.840 0.038 0.000 0.849 61 L CB 0.131 42.215 42.059 0.040 0.000 1.220 61 L HN 0.412 nan 8.230 nan 0.000 0.422 62 Y N 5.992 126.180 120.300 -0.188 0.000 2.383 62 Y HA 0.429 4.978 4.550 -0.000 0.000 0.344 62 Y C 0.222 176.087 175.900 -0.057 0.000 0.986 62 Y CA -1.096 56.884 58.100 -0.200 0.000 1.175 62 Y CB 0.631 38.763 38.460 -0.546 0.000 1.152 62 Y HN 0.391 nan 8.280 nan 0.000 0.511 63 I N 4.257 124.919 120.570 0.153 0.000 2.339 63 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 63 I C -0.064 176.124 176.117 0.118 0.000 0.994 63 I CA -0.536 60.840 61.300 0.126 0.000 1.191 63 I CB 1.252 39.308 38.000 0.094 0.000 1.343 63 I HN 0.436 nan 8.210 nan 0.000 0.458 64 N N 4.727 123.507 118.700 0.133 0.000 2.648 64 N HA 0.358 5.098 4.740 -0.000 0.000 0.261 64 N C -1.611 173.955 175.510 0.093 0.000 1.138 64 N CA -0.103 53.015 53.050 0.112 0.000 0.804 64 N CB 1.472 40.040 38.487 0.134 0.000 1.237 64 N HN 0.579 nan 8.380 nan 0.000 0.532 65 S N 2.810 118.554 115.700 0.073 0.000 2.533 65 S HA 0.605 5.075 4.470 -0.000 0.000 0.271 65 S C -2.542 172.086 174.600 0.046 0.000 1.143 65 S CA -1.022 57.215 58.200 0.061 0.000 0.891 65 S CB 1.572 64.810 63.200 0.064 0.000 1.105 65 S HN 0.283 nan 8.310 nan 0.000 0.468 66 P HA 0.327 nan 4.420 nan 0.000 0.255 66 P C 0.804 178.113 177.300 0.014 0.000 1.248 66 P CA 0.876 63.994 63.100 0.029 0.000 0.807 66 P CB -0.134 31.590 31.700 0.040 0.000 1.150 67 G N -1.378 107.437 108.800 0.025 0.000 2.500 67 G HA2 0.304 4.263 3.960 -0.000 0.000 0.209 67 G HA3 0.304 4.263 3.960 -0.000 0.000 0.209 67 G C -0.182 174.740 174.900 0.037 0.000 1.283 67 G CA -0.347 44.768 45.100 0.026 0.000 0.960 67 G HN 0.603 nan 8.290 nan 0.000 0.528 68 G N -2.826 105.997 108.800 0.038 0.000 2.455 68 G HA2 0.538 4.498 3.960 -0.000 0.000 0.223 68 G HA3 0.538 4.498 3.960 -0.000 0.000 0.223 68 G C -0.495 174.420 174.900 0.025 0.000 1.226 68 G CA 0.628 45.749 45.100 0.035 0.000 0.948 68 G HN 1.889 nan 8.290 nan 0.000 0.478 69 V N 2.241 122.166 119.914 0.018 0.000 2.540 69 V HA 0.145 4.265 4.120 -0.000 0.000 0.297 69 V C 1.913 178.002 176.094 -0.009 0.000 1.024 69 V CA 0.303 62.606 62.300 0.006 0.000 1.105 69 V CB 0.693 32.519 31.823 0.006 0.000 0.938 69 V HN 0.584 nan 8.190 nan 0.000 0.482 70 I N 3.876 124.428 120.570 -0.030 0.000 2.179 70 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 70 I C 2.641 178.724 176.117 -0.057 0.000 1.088 70 I CA 1.981 63.240 61.300 -0.069 0.000 1.357 70 I CB -0.415 37.526 38.000 -0.099 0.000 1.051 70 I HN 0.936 nan 8.210 nan 0.000 0.409 71 T N -0.418 114.114 114.554 -0.038 0.000 2.759 71 T HA -0.157 4.192 4.350 -0.000 0.000 0.269 71 T C 1.976 176.670 174.700 -0.009 0.000 1.042 71 T CA 1.122 63.207 62.100 -0.025 0.000 1.140 71 T CB -0.576 68.280 68.868 -0.020 0.000 0.864 71 T HN 0.367 nan 8.240 nan 0.000 0.455 72 A N 1.921 124.736 122.820 -0.008 0.000 1.898 72 A HA 0.266 4.586 4.320 -0.000 0.000 0.216 72 A C 2.773 180.373 177.584 0.027 0.000 1.181 72 A CA 1.609 53.645 52.037 -0.000 0.000 0.620 72 A CB -1.599 17.398 19.000 -0.004 0.000 0.819 72 A HN 0.613 nan 8.150 nan 0.000 0.442 73 G N -0.983 107.836 108.800 0.033 0.000 2.422 73 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 73 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 73 G C 1.427 176.402 174.900 0.126 0.000 1.146 73 G CA 1.257 46.403 45.100 0.076 0.000 0.769 73 G HN 0.345 nan 8.290 nan 0.000 0.547 74 M N 1.971 121.619 119.600 0.080 0.000 2.319 74 M HA -0.018 4.462 4.480 -0.000 0.000 0.265 74 M C 2.878 179.275 176.300 0.162 0.000 1.068 74 M CA 1.349 56.729 55.300 0.134 0.000 1.118 74 M CB -0.966 31.656 32.600 0.036 0.000 1.395 74 M HN 0.424 nan 8.290 nan 0.000 0.435 75 S N 0.560 116.314 115.700 0.091 0.000 2.382 75 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 75 S C 1.967 176.616 174.600 0.082 0.000 1.027 75 S CA 0.997 59.236 58.200 0.065 0.000 0.991 75 S CB -0.780 62.434 63.200 0.023 0.000 0.823 75 S HN 0.488 nan 8.310 nan 0.000 0.469 76 I N 0.071 120.704 120.570 0.104 0.000 2.202 76 I HA -0.091 4.079 4.170 -0.000 0.000 0.242 76 I C 2.548 178.743 176.117 0.131 0.000 1.091 76 I CA 1.689 63.050 61.300 0.101 0.000 1.368 76 I CB -0.565 37.496 38.000 0.103 0.000 1.058 76 I HN 0.294 nan 8.210 nan 0.000 0.410 77 Y N 2.172 122.528 120.300 0.093 0.000 2.097 77 Y HA -0.351 4.199 4.550 -0.000 0.000 0.282 77 Y C 2.209 178.168 175.900 0.098 0.000 1.152 77 Y CA 2.021 60.188 58.100 0.111 0.000 1.136 77 Y CB -0.315 38.287 38.460 0.236 0.000 0.975 77 Y HN 0.172 nan 8.280 nan 0.000 0.498 78 D N -0.825 119.699 120.400 0.207 0.000 2.178 78 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 78 D C 2.130 178.454 176.300 0.039 0.000 0.980 78 D CA 1.856 55.924 54.000 0.113 0.000 0.842 78 D CB -0.369 40.527 40.800 0.161 0.000 0.948 78 D HN 0.419 nan 8.370 nan 0.000 0.472 79 T N 0.503 115.077 114.554 0.034 0.000 2.777 79 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 79 T C 2.139 176.861 174.700 0.037 0.000 1.040 79 T CA 0.831 62.958 62.100 0.044 0.000 1.141 79 T CB -0.129 68.754 68.868 0.025 0.000 0.868 79 T HN 0.145 nan 8.240 nan 0.000 0.444 80 M N 0.670 120.243 119.600 -0.045 0.000 2.108 80 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 80 M C 2.512 178.740 176.300 -0.120 0.000 1.066 80 M CA 1.517 56.760 55.300 -0.095 0.000 1.107 80 M CB -0.333 32.173 32.600 -0.157 0.000 1.356 80 M HN 0.074 nan 8.290 nan 0.000 0.406 81 Q N -0.710 118.982 119.800 -0.181 0.000 2.187 81 Q HA -0.028 4.312 4.340 -0.000 0.000 0.199 81 Q C 1.687 177.673 176.000 -0.024 0.000 0.957 81 Q CA 1.311 57.026 55.803 -0.147 0.000 0.857 81 Q CB -0.315 28.289 28.738 -0.224 0.000 0.929 81 Q HN 0.546 nan 8.270 nan 0.000 0.453 82 F N 0.928 120.825 119.950 -0.089 0.000 2.149 82 F HA 0.065 4.592 4.527 -0.000 0.000 0.294 82 F C 0.896 176.667 175.800 -0.049 0.000 1.095 82 F CA 0.070 58.039 58.000 -0.051 0.000 1.276 82 F CB 0.018 38.999 39.000 -0.032 0.000 1.023 82 F HN 0.012 nan 8.300 nan 0.000 0.480 83 I N 0.080 120.722 120.570 0.121 0.000 2.892 83 I HA -0.013 4.157 4.170 -0.000 0.000 0.287 83 I C 1.481 177.528 176.117 -0.117 0.000 1.205 83 I CA -0.229 61.081 61.300 0.017 0.000 1.409 83 I CB 0.679 38.725 38.000 0.076 0.000 1.367 83 I HN 0.188 nan 8.210 nan 0.000 0.597 84 K N 3.678 124.001 120.400 -0.130 0.000 2.097 84 K HA 0.114 4.434 4.320 -0.000 0.000 0.205 84 K C -1.413 175.128 176.600 -0.097 0.000 1.050 84 K CA 0.220 56.430 56.287 -0.128 0.000 0.938 84 K CB -0.997 31.434 32.500 -0.116 0.000 0.718 84 K HN 0.584 nan 8.250 nan 0.000 0.442 85 P HA -0.005 nan 4.420 nan 0.000 0.268 85 P C -1.133 176.107 177.300 -0.100 0.000 1.205 85 P CA 0.119 63.165 63.100 -0.091 0.000 0.771 85 P CB 0.455 32.100 31.700 -0.091 0.000 0.858 86 D N 1.220 121.556 120.400 -0.106 0.000 2.455 86 D HA 0.062 4.702 4.640 -0.000 0.000 0.241 86 D C -0.178 176.035 176.300 -0.146 0.000 1.138 86 D CA 0.337 54.272 54.000 -0.108 0.000 0.877 86 D CB 0.356 41.100 40.800 -0.093 0.000 1.187 86 D HN -0.043 nan 8.370 nan 0.000 0.451 87 V N 2.452 122.293 119.914 -0.121 0.000 2.318 87 V HA 0.138 4.258 4.120 -0.000 0.000 0.271 87 V C 0.559 176.599 176.094 -0.089 0.000 1.030 87 V CA -0.575 61.649 62.300 -0.127 0.000 0.844 87 V CB 1.215 32.984 31.823 -0.091 0.000 1.015 87 V HN 0.451 nan 8.190 nan 0.000 0.460 88 S N 4.365 119.998 115.700 -0.112 0.000 2.545 88 S HA 0.513 4.983 4.470 -0.000 0.000 0.275 88 S C 0.315 175.020 174.600 0.175 0.000 1.299 88 S CA -0.343 57.901 58.200 0.073 0.000 1.048 88 S CB 0.596 63.915 63.200 0.199 0.000 0.938 88 S HN 0.955 nan 8.310 nan 0.000 0.496 89 T N 2.493 117.162 114.554 0.192 0.000 2.829 89 T HA 0.732 5.082 4.350 -0.000 0.000 0.280 89 T C -0.753 174.100 174.700 0.255 0.000 0.999 89 T CA -0.752 61.459 62.100 0.185 0.000 0.983 89 T CB 0.870 69.783 68.868 0.075 0.000 0.968 89 T HN 0.341 nan 8.240 nan 0.000 0.446 90 I N 2.108 122.809 120.570 0.218 0.000 2.447 90 I HA 0.363 4.533 4.170 -0.000 0.000 0.287 90 I C -0.004 176.142 176.117 0.049 0.000 1.023 90 I CA -0.668 60.703 61.300 0.118 0.000 1.083 90 I CB 1.711 39.635 38.000 -0.127 0.000 1.245 90 I HN 0.939 nan 8.210 nan 0.000 0.434 91 C N 8.324 127.658 119.300 0.056 0.000 2.373 91 C HA 0.624 5.084 4.460 -0.000 0.000 0.354 91 C C 0.007 175.007 174.990 0.017 0.000 1.249 91 C CA -0.548 58.496 59.018 0.043 0.000 1.784 91 C CB -1.148 26.623 27.740 0.051 0.000 2.408 91 C HN 0.705 nan 8.230 nan 0.000 0.542 92 M N 6.859 126.473 119.600 0.022 0.000 2.125 92 M HA 0.454 4.933 4.480 -0.000 0.000 0.321 92 M C 1.087 177.416 176.300 0.048 0.000 0.983 92 M CA 0.410 55.722 55.300 0.020 0.000 0.934 92 M CB 1.442 34.056 32.600 0.024 0.000 1.542 92 M HN 1.004 nan 8.290 nan 0.000 0.424 93 G N 3.131 111.955 108.800 0.041 0.000 5.426 93 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.297 93 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.297 93 G C -0.149 174.783 174.900 0.052 0.000 1.422 93 G CA 0.664 45.791 45.100 0.046 0.000 0.938 93 G HN 0.856 nan 8.290 nan 0.000 0.754 94 Q N -0.756 119.080 119.800 0.059 0.000 2.391 94 Q HA 0.744 5.084 4.340 -0.000 0.000 0.279 94 Q C -1.032 175.001 176.000 0.055 0.000 1.028 94 Q CA -0.367 55.474 55.803 0.062 0.000 0.836 94 Q CB 2.079 30.860 28.738 0.072 0.000 1.414 94 Q HN 1.879 nan 8.270 nan 0.000 0.397 95 A N 1.363 124.209 122.820 0.043 0.000 2.522 95 A HA 0.828 5.148 4.320 -0.000 0.000 0.285 95 A C -1.072 176.511 177.584 -0.003 0.000 1.198 95 A CA -0.075 51.980 52.037 0.031 0.000 0.742 95 A CB 1.020 20.041 19.000 0.035 0.000 1.176 95 A HN 0.904 nan 8.150 nan 0.000 0.444 96 A N 1.975 124.782 122.820 -0.022 0.000 2.355 96 A HA 0.895 5.215 4.320 -0.000 0.000 0.324 96 A C 0.807 178.316 177.584 -0.125 0.000 1.117 96 A CA 0.344 52.320 52.037 -0.101 0.000 0.785 96 A CB 0.482 19.421 19.000 -0.103 0.000 1.254 96 A HN 2.060 nan 8.150 nan 0.000 0.453 97 S N -0.089 115.464 115.700 -0.244 0.000 4.059 97 S HA -0.333 4.137 4.470 -0.000 0.000 0.624 97 S C 1.451 176.033 174.600 -0.030 0.000 2.019 97 S CA 1.706 59.769 58.200 -0.229 0.000 4.197 97 S CB -1.282 61.794 63.200 -0.207 0.000 0.215 97 S HN 1.863 nan 8.310 nan 0.000 0.609 98 M N 2.924 122.530 119.600 0.009 0.000 2.260 98 M HA 0.017 4.497 4.480 -0.000 0.000 0.261 98 M C 1.832 178.205 176.300 0.122 0.000 1.066 98 M CA 2.613 57.953 55.300 0.066 0.000 1.082 98 M CB -1.337 31.282 32.600 0.031 0.000 1.388 98 M HN 0.624 nan 8.290 nan 0.000 0.419 99 G N -0.863 107.977 108.800 0.067 0.000 2.404 99 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.215 99 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.215 99 G C 1.561 176.501 174.900 0.066 0.000 1.174 99 G CA 0.944 46.084 45.100 0.067 0.000 0.780 99 G HN 0.673 nan 8.290 nan 0.000 0.537 100 A N 0.269 123.115 122.820 0.044 0.000 1.933 100 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 100 A C 2.159 179.782 177.584 0.065 0.000 1.175 100 A CA 1.518 53.574 52.037 0.031 0.000 0.628 100 A CB -0.534 18.458 19.000 -0.013 0.000 0.814 100 A HN 0.383 nan 8.150 nan 0.000 0.444 101 F N 0.581 120.511 119.950 -0.034 0.000 2.102 101 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 101 F C 1.889 177.678 175.800 -0.018 0.000 1.105 101 F CA 1.785 59.765 58.000 -0.034 0.000 1.239 101 F CB -0.219 38.752 39.000 -0.047 0.000 0.991 101 F HN 0.137 nan 8.300 nan 0.000 0.474 102 L N -0.529 120.755 121.223 0.101 0.000 2.141 102 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 102 L C 2.356 179.191 176.870 -0.058 0.000 1.094 102 L CA 0.606 55.465 54.840 0.031 0.000 0.763 102 L CB -0.758 41.376 42.059 0.124 0.000 0.908 102 L HN 0.280 nan 8.230 nan 0.000 0.437 103 L N -0.391 120.813 121.223 -0.030 0.000 1.989 103 L HA -0.229 4.110 4.340 -0.000 0.000 0.211 103 L C 2.512 179.327 176.870 -0.091 0.000 1.071 103 L CA 2.270 57.092 54.840 -0.029 0.000 0.749 103 L CB -0.859 41.202 42.059 0.003 0.000 0.890 103 L HN 0.098 nan 8.230 nan 0.000 0.431 104 T N -1.107 113.360 114.554 -0.144 0.000 3.007 104 T HA -0.019 4.331 4.350 -0.000 0.000 0.270 104 T C 1.571 176.072 174.700 -0.332 0.000 1.107 104 T CA 0.907 62.905 62.100 -0.171 0.000 1.118 104 T CB -0.287 68.504 68.868 -0.127 0.000 0.889 104 T HN 0.524 nan 8.240 nan 0.000 0.506 105 A N 0.326 122.855 122.820 -0.484 0.000 2.238 105 A HA 0.494 4.814 4.320 -0.000 0.000 0.208 105 A C 1.390 178.783 177.584 -0.317 0.000 1.177 105 A CA 0.359 51.978 52.037 -0.698 0.000 0.804 105 A CB -0.672 18.045 19.000 -0.471 0.000 0.823 105 A HN 0.546 nan 8.150 nan 0.000 0.482 106 G N -0.771 107.924 108.800 -0.175 0.000 2.699 106 G HA2 0.439 4.399 3.960 -0.000 0.000 0.246 106 G HA3 0.439 4.399 3.960 -0.000 0.000 0.246 106 G C 0.445 175.312 174.900 -0.055 0.000 1.219 106 G CA 0.047 45.093 45.100 -0.091 0.000 0.866 106 G HN 0.843 nan 8.290 nan 0.000 0.572 107 A N 0.339 123.130 122.820 -0.049 0.000 2.540 107 A HA 0.311 4.631 4.320 -0.000 0.000 0.239 107 A C 0.888 178.449 177.584 -0.039 0.000 1.061 107 A CA 0.033 52.048 52.037 -0.036 0.000 0.758 107 A CB 0.101 19.073 19.000 -0.048 0.000 0.991 107 A HN 0.718 nan 8.150 nan 0.000 0.502 108 K N 1.388 121.773 120.400 -0.025 0.000 2.489 108 K HA 0.298 4.618 4.320 -0.000 0.000 0.278 108 K C 1.327 177.888 176.600 -0.064 0.000 1.000 108 K CA 1.209 57.471 56.287 -0.041 0.000 1.012 108 K CB -0.011 32.472 32.500 -0.029 0.000 0.903 108 K HN 1.560 nan 8.250 nan 0.000 0.485 109 G N 3.354 112.093 108.800 -0.103 0.000 2.225 109 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 109 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 109 G C 0.287 175.068 174.900 -0.198 0.000 0.988 109 G CA 0.588 45.615 45.100 -0.121 0.000 0.625 109 G HN 0.668 nan 8.290 nan 0.000 0.527 110 K N 0.124 120.406 120.400 -0.198 0.000 2.646 110 K HA 0.287 4.607 4.320 -0.000 0.000 0.206 110 K C 0.431 176.864 176.600 -0.278 0.000 1.069 110 K CA -0.365 55.825 56.287 -0.162 0.000 1.067 110 K CB 0.778 33.315 32.500 0.063 0.000 0.807 110 K HN 0.268 nan 8.250 nan 0.000 0.482 111 R N 0.629 120.818 120.500 -0.518 0.000 2.387 111 R HA 0.450 4.790 4.340 -0.000 0.000 0.314 111 R C -0.926 175.041 176.300 -0.556 0.000 0.958 111 R CA -0.463 55.439 56.100 -0.330 0.000 0.846 111 R CB 0.855 31.052 30.300 -0.172 0.000 1.147 111 R HN -0.087 nan 8.270 nan 0.000 0.447 112 F N 0.628 120.592 119.950 0.024 0.000 2.577 112 F HA 0.493 5.020 4.527 -0.000 0.000 0.318 112 F C -0.123 175.677 175.800 -0.001 0.000 1.065 112 F CA -0.857 57.149 58.000 0.011 0.000 0.929 112 F CB 1.770 40.772 39.000 0.003 0.000 1.237 112 F HN 0.333 nan 8.300 nan 0.000 0.468 113 C N 2.815 122.231 119.300 0.193 0.000 2.417 113 C HA 0.624 5.084 4.460 -0.000 0.000 0.324 113 C C 0.068 175.116 174.990 0.097 0.000 1.240 113 C CA -1.034 58.050 59.018 0.110 0.000 1.632 113 C CB 1.027 28.812 27.740 0.075 0.000 2.241 113 C HN 0.606 nan 8.230 nan 0.000 0.499 114 L N 4.415 125.668 121.223 0.050 0.000 2.452 114 L HA 0.198 4.538 4.340 -0.000 0.000 0.267 114 L C -1.265 175.635 176.870 0.049 0.000 1.188 114 L CA -0.988 53.872 54.840 0.034 0.000 0.821 114 L CB 0.597 42.657 42.059 0.002 0.000 1.102 114 L HN 0.464 nan 8.230 nan 0.000 0.470 115 P HA -0.110 nan 4.420 nan 0.000 0.218 115 P C 0.465 177.793 177.300 0.046 0.000 1.148 115 P CA 1.311 64.446 63.100 0.059 0.000 0.822 115 P CB 0.192 31.941 31.700 0.082 0.000 0.784 116 N N -1.438 117.286 118.700 0.040 0.000 2.204 116 N HA 0.063 4.803 4.740 -0.000 0.000 0.219 116 N C 0.145 175.673 175.510 0.030 0.000 1.151 116 N CA 0.143 53.211 53.050 0.031 0.000 0.867 116 N CB 0.330 38.832 38.487 0.024 0.000 1.043 116 N HN 0.179 nan 8.380 nan 0.000 0.516 117 S N 1.331 117.052 115.700 0.035 0.000 2.593 117 S HA 0.446 4.916 4.470 -0.000 0.000 0.269 117 S C 0.414 175.042 174.600 0.046 0.000 1.334 117 S CA -0.572 57.651 58.200 0.039 0.000 1.015 117 S CB 1.484 64.707 63.200 0.039 0.000 0.912 117 S HN 0.390 nan 8.310 nan 0.000 0.541 118 R N -0.558 119.976 120.500 0.058 0.000 2.836 118 R HA 0.839 5.178 4.340 -0.000 0.000 0.269 118 R C -1.899 174.448 176.300 0.078 0.000 1.010 118 R CA -1.106 55.040 56.100 0.076 0.000 0.930 118 R CB 1.357 31.718 30.300 0.102 0.000 1.218 118 R HN 0.467 nan 8.270 nan 0.000 0.473 119 V N 1.746 121.705 119.914 0.075 0.000 2.823 119 V HA 0.567 4.686 4.120 -0.000 0.000 0.312 119 V C -0.547 175.530 176.094 -0.028 0.000 1.072 119 V CA -0.883 61.429 62.300 0.019 0.000 0.937 119 V CB 1.929 33.747 31.823 -0.009 0.000 1.013 119 V HN 0.808 nan 8.190 nan 0.000 0.430 120 M N 5.679 125.194 119.600 -0.142 0.000 2.386 120 M HA 0.704 5.184 4.480 -0.000 0.000 0.293 120 M C -1.695 174.400 176.300 -0.340 0.000 1.120 120 M CA -0.612 54.470 55.300 -0.363 0.000 0.909 120 M CB 2.023 34.245 32.600 -0.630 0.000 1.661 120 M HN 0.804 nan 8.290 nan 0.000 0.452 121 I N 1.193 121.560 120.570 -0.338 0.000 2.785 121 I HA 0.743 4.913 4.170 -0.000 0.000 0.302 121 I C -1.043 174.957 176.117 -0.194 0.000 1.069 121 I CA -0.461 60.689 61.300 -0.249 0.000 1.045 121 I CB 2.326 40.249 38.000 -0.130 0.000 1.236 121 I HN 0.964 nan 8.210 nan 0.000 0.429 122 H N 2.101 121.115 119.070 -0.093 0.000 3.001 122 H HA 0.413 4.969 4.556 -0.000 0.000 0.266 122 H C -1.743 173.552 175.328 -0.054 0.000 1.532 122 H CA -1.138 54.862 56.048 -0.080 0.000 1.187 122 H CB 1.066 30.770 29.762 -0.097 0.000 1.881 122 H HN 0.774 nan 8.280 nan 0.000 0.643 123 Q N 0.413 120.267 119.800 0.091 0.000 2.195 123 Q HA 0.565 4.905 4.340 -0.000 0.000 0.250 123 Q C -2.831 173.102 176.000 -0.112 0.000 0.988 123 Q CA -2.070 53.727 55.803 -0.011 0.000 0.911 123 Q CB 1.589 30.301 28.738 -0.044 0.000 1.258 123 Q HN 0.280 nan 8.270 nan 0.000 0.475 124 P HA 0.059 nan 4.420 nan 0.000 0.268 124 P C -1.137 176.089 177.300 -0.124 0.000 1.204 124 P CA 0.270 63.317 63.100 -0.088 0.000 0.768 124 P CB 0.378 32.036 31.700 -0.069 0.000 0.842 125 L N 2.402 123.553 121.223 -0.121 0.000 2.331 125 L HA 0.851 5.191 4.340 -0.000 0.000 0.275 125 L C 1.041 177.882 176.870 -0.049 0.000 1.022 125 L CA -0.002 54.776 54.840 -0.104 0.000 0.812 125 L CB 1.829 43.815 42.059 -0.121 0.000 1.257 125 L HN 0.547 nan 8.230 nan 0.000 0.435 126 G N 0.281 109.063 108.800 -0.030 0.000 2.578 126 G HA2 0.748 4.707 3.960 -0.000 0.000 0.302 126 G HA3 0.748 4.707 3.960 -0.000 0.000 0.302 126 G C -1.220 173.686 174.900 0.010 0.000 1.243 126 G CA -0.100 44.999 45.100 -0.002 0.000 0.843 126 G HN 0.917 nan 8.290 nan 0.000 0.486 127 G N -2.064 106.759 108.800 0.038 0.000 2.384 127 G HA2 0.596 4.556 3.960 -0.000 0.000 0.300 127 G HA3 0.596 4.556 3.960 -0.000 0.000 0.300 127 G C -2.310 172.651 174.900 0.101 0.000 1.582 127 G CA -0.164 44.964 45.100 0.047 0.000 0.875 127 G HN 1.577 nan 8.290 nan 0.000 0.628 128 Y N -0.008 120.248 120.300 -0.073 0.000 2.638 128 Y HA 0.797 5.347 4.550 -0.000 0.000 0.335 128 Y C -0.959 174.885 175.900 -0.092 0.000 1.155 128 Y CA -0.802 57.221 58.100 -0.129 0.000 1.046 128 Y CB 2.461 40.806 38.460 -0.192 0.000 1.303 128 Y HN 0.789 nan 8.280 nan 0.000 0.460 129 Q N 2.594 121.814 119.800 -0.968 0.000 2.284 129 Q HA 0.646 4.986 4.340 -0.000 0.000 0.269 129 Q C -0.965 174.572 176.000 -0.773 0.000 1.026 129 Q CA -0.056 55.392 55.803 -0.592 0.000 0.831 129 Q CB 2.165 30.685 28.738 -0.362 0.000 1.322 129 Q HN 1.199 nan 8.270 nan 0.000 0.419 130 G N 2.006 110.633 108.800 -0.288 0.000 2.373 130 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.250 130 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.250 130 G C -1.433 173.500 174.900 0.055 0.000 1.304 130 G CA -0.923 44.115 45.100 -0.103 0.000 0.948 130 G HN 0.553 nan 8.290 nan 0.000 0.474 131 Q N 0.036 119.901 119.800 0.109 0.000 2.421 131 Q HA 0.448 4.787 4.340 -0.000 0.000 0.255 131 Q C 1.703 177.772 176.000 0.115 0.000 1.013 131 Q CA 0.224 56.082 55.803 0.092 0.000 0.895 131 Q CB 1.384 30.170 28.738 0.079 0.000 1.271 131 Q HN 0.958 nan 8.270 nan 0.000 0.460 132 A N 2.256 125.120 122.820 0.073 0.000 1.948 132 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 132 A C 2.022 179.642 177.584 0.061 0.000 1.177 132 A CA 2.310 54.385 52.037 0.064 0.000 0.636 132 A CB -0.734 18.290 19.000 0.039 0.000 0.815 132 A HN 0.848 nan 8.150 nan 0.000 0.449 133 T N 0.163 114.749 114.554 0.053 0.000 2.746 133 T HA -0.127 4.222 4.350 -0.000 0.000 0.267 133 T C 1.449 176.171 174.700 0.036 0.000 1.039 133 T CA 1.553 63.674 62.100 0.036 0.000 1.142 133 T CB -0.371 68.515 68.868 0.030 0.000 0.866 133 T HN 0.505 nan 8.240 nan 0.000 0.444 134 D N 0.736 121.183 120.400 0.078 0.000 2.183 134 D HA 0.080 4.720 4.640 -0.000 0.000 0.203 134 D C 2.110 178.393 176.300 -0.027 0.000 0.969 134 D CA 0.518 54.554 54.000 0.061 0.000 0.842 134 D CB -0.235 40.681 40.800 0.193 0.000 0.957 134 D HN 0.361 nan 8.370 nan 0.000 0.484 135 I N 1.210 121.843 120.570 0.105 0.000 2.226 135 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 135 I C 2.509 178.644 176.117 0.031 0.000 1.100 135 I CA 0.988 62.357 61.300 0.116 0.000 1.374 135 I CB -0.099 38.002 38.000 0.168 0.000 1.057 135 I HN -0.053 nan 8.210 nan 0.000 0.413 136 E N 1.633 121.843 120.200 0.017 0.000 2.077 136 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 136 E C 2.240 178.814 176.600 -0.043 0.000 0.989 136 E CA 1.472 57.868 56.400 -0.006 0.000 0.800 136 E CB -0.134 29.563 29.700 -0.005 0.000 0.746 136 E HN 0.489 nan 8.360 nan 0.000 0.452 137 I N 0.726 121.251 120.570 -0.074 0.000 2.127 137 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 137 I C 2.569 178.544 176.117 -0.236 0.000 1.075 137 I CA 1.428 62.632 61.300 -0.161 0.000 1.334 137 I CB -0.457 37.418 38.000 -0.209 0.000 1.040 137 I HN 0.214 nan 8.210 nan 0.000 0.405 138 H N 0.138 119.057 119.070 -0.252 0.000 2.462 138 H HA 0.040 4.596 4.556 -0.000 0.000 0.292 138 H C 2.325 177.578 175.328 -0.125 0.000 1.049 138 H CA 1.170 57.077 56.048 -0.235 0.000 1.334 138 H CB 0.090 29.603 29.762 -0.414 0.000 1.404 138 H HN 0.372 nan 8.280 nan 0.000 0.544 139 A N 1.491 124.318 122.820 0.013 0.000 1.873 139 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 139 A C 2.437 180.008 177.584 -0.021 0.000 1.186 139 A CA 1.459 53.500 52.037 0.006 0.000 0.616 139 A CB -0.504 18.503 19.000 0.011 0.000 0.823 139 A HN 0.279 nan 8.150 nan 0.000 0.442 140 R N -0.348 120.127 120.500 -0.042 0.000 2.105 140 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 140 R C 2.102 178.366 176.300 -0.060 0.000 1.135 140 R CA 1.933 58.003 56.100 -0.050 0.000 0.967 140 R CB -0.211 30.053 30.300 -0.060 0.000 0.861 140 R HN 0.545 nan 8.270 nan 0.000 0.442 141 E N 0.748 120.898 120.200 -0.084 0.000 2.047 141 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 141 E C 1.805 178.372 176.600 -0.056 0.000 0.987 141 E CA 1.477 57.825 56.400 -0.086 0.000 0.799 141 E CB -0.312 29.307 29.700 -0.135 0.000 0.752 141 E HN 0.475 nan 8.360 nan 0.000 0.449 142 I N -0.043 120.505 120.570 -0.037 0.000 2.454 142 I HA -0.209 3.960 4.170 -0.000 0.000 0.254 142 I C 1.832 177.928 176.117 -0.035 0.000 1.156 142 I CA 0.770 62.053 61.300 -0.029 0.000 1.433 142 I CB 0.062 38.055 38.000 -0.012 0.000 1.082 142 I HN 0.202 nan 8.210 nan 0.000 0.432 143 L N 0.357 121.561 121.223 -0.032 0.000 2.093 143 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 143 L C 2.509 179.359 176.870 -0.033 0.000 1.085 143 L CA 1.350 56.172 54.840 -0.030 0.000 0.755 143 L CB -0.571 41.473 42.059 -0.025 0.000 0.904 143 L HN 0.151 nan 8.230 nan 0.000 0.435 144 K N -0.338 120.039 120.400 -0.038 0.000 2.057 144 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 144 K C 2.054 178.627 176.600 -0.045 0.000 1.049 144 K CA 1.180 57.444 56.287 -0.039 0.000 0.931 144 K CB -0.274 32.200 32.500 -0.043 0.000 0.714 144 K HN 0.080 nan 8.250 nan 0.000 0.440 145 V N 2.117 121.999 119.914 -0.054 0.000 2.287 145 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 145 V C 2.410 178.457 176.094 -0.078 0.000 1.053 145 V CA 1.862 64.120 62.300 -0.071 0.000 1.027 145 V CB -0.454 31.325 31.823 -0.073 0.000 0.646 145 V HN 0.361 nan 8.190 nan 0.000 0.447 146 K N 0.215 120.578 120.400 -0.061 0.000 2.063 146 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 146 K C 2.163 178.740 176.600 -0.039 0.000 1.048 146 K CA 1.796 58.051 56.287 -0.053 0.000 0.928 146 K CB -0.652 31.825 32.500 -0.038 0.000 0.713 146 K HN 0.492 nan 8.250 nan 0.000 0.442 147 G N 1.102 109.884 108.800 -0.031 0.000 2.421 147 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.216 147 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.216 147 G C 1.599 176.490 174.900 -0.015 0.000 1.171 147 G CA 0.983 46.073 45.100 -0.017 0.000 0.775 147 G HN 0.272 nan 8.290 nan 0.000 0.543 148 R N 0.008 120.489 120.500 -0.031 0.000 2.081 148 R HA 0.025 4.365 4.340 -0.000 0.000 0.235 148 R C 2.552 178.831 176.300 -0.034 0.000 1.131 148 R CA 1.376 57.459 56.100 -0.030 0.000 0.960 148 R CB -0.536 29.735 30.300 -0.048 0.000 0.856 148 R HN 0.260 nan 8.270 nan 0.000 0.436 149 M N 0.803 120.348 119.600 -0.092 0.000 2.117 149 M HA -0.100 4.380 4.480 -0.000 0.000 0.262 149 M C 1.575 177.902 176.300 0.045 0.000 1.065 149 M CA 1.499 56.719 55.300 -0.135 0.000 1.114 149 M CB -1.260 31.189 32.600 -0.252 0.000 1.361 149 M HN 0.150 nan 8.290 nan 0.000 0.408 150 N N 0.608 119.329 118.700 0.034 0.000 2.142 150 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 150 N C 1.668 177.229 175.510 0.085 0.000 1.023 150 N CA 1.151 54.243 53.050 0.070 0.000 0.852 150 N CB -0.268 38.244 38.487 0.043 0.000 0.998 150 N HN 0.502 nan 8.380 nan 0.000 0.424 151 E N 0.680 120.917 120.200 0.062 0.000 2.077 151 E HA -0.090 4.259 4.350 -0.000 0.000 0.193 151 E C 2.029 178.684 176.600 0.092 0.000 0.989 151 E CA 0.707 57.142 56.400 0.059 0.000 0.800 151 E CB -0.127 29.596 29.700 0.038 0.000 0.746 151 E HN 0.282 nan 8.360 nan 0.000 0.452 152 L N 0.222 121.533 121.223 0.146 0.000 2.093 152 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 152 L C 2.556 179.599 176.870 0.287 0.000 1.085 152 L CA 0.568 55.548 54.840 0.234 0.000 0.755 152 L CB -0.292 41.950 42.059 0.305 0.000 0.904 152 L HN 0.247 nan 8.230 nan 0.000 0.435 153 M N -0.394 119.378 119.600 0.288 0.000 2.117 153 M HA -0.173 4.306 4.480 -0.000 0.000 0.262 153 M C 2.613 179.002 176.300 0.150 0.000 1.065 153 M CA 1.965 57.403 55.300 0.230 0.000 1.114 153 M CB -1.128 31.619 32.600 0.245 0.000 1.361 153 M HN 0.305 nan 8.290 nan 0.000 0.408 154 A N 0.287 123.170 122.820 0.106 0.000 1.883 154 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 154 A C 2.210 179.801 177.584 0.012 0.000 1.186 154 A CA 1.604 53.667 52.037 0.044 0.000 0.624 154 A CB -1.035 17.983 19.000 0.029 0.000 0.822 154 A HN 0.432 nan 8.150 nan 0.000 0.444 155 L N -0.778 120.448 121.223 0.005 0.000 2.012 155 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 155 L C 2.362 179.147 176.870 -0.141 0.000 1.073 155 L CA 2.334 57.121 54.840 -0.088 0.000 0.748 155 L CB -0.692 41.283 42.059 -0.140 0.000 0.891 155 L HN 0.541 nan 8.230 nan 0.000 0.431 156 H N -1.541 117.525 119.070 -0.007 0.000 2.470 156 H HA 0.015 4.570 4.556 -0.000 0.000 0.289 156 H C 2.024 177.330 175.328 -0.037 0.000 1.033 156 H CA 1.728 57.758 56.048 -0.030 0.000 1.331 156 H CB -0.108 29.617 29.762 -0.061 0.000 1.414 156 H HN 0.548 nan 8.280 nan 0.000 0.545 157 T N -3.438 111.160 114.554 0.072 0.000 3.031 157 T HA 0.196 4.546 4.350 -0.000 0.000 0.254 157 T C 1.858 176.520 174.700 -0.065 0.000 1.060 157 T CA 0.952 63.056 62.100 0.007 0.000 1.135 157 T CB 0.237 69.103 68.868 -0.004 0.000 0.896 157 T HN 0.432 nan 8.240 nan 0.000 0.472 158 G N 0.904 109.666 108.800 -0.065 0.000 2.175 158 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.244 158 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.244 158 G C 0.048 174.883 174.900 -0.109 0.000 0.982 158 G CA -0.056 44.996 45.100 -0.081 0.000 0.641 158 G HN 0.631 nan 8.290 nan 0.000 0.527 159 Q N 1.102 120.813 119.800 -0.149 0.000 2.417 159 Q HA 0.484 4.824 4.340 -0.000 0.000 0.241 159 Q C 1.043 176.994 176.000 -0.082 0.000 1.008 159 Q CA 0.530 56.230 55.803 -0.171 0.000 0.901 159 Q CB 1.229 29.798 28.738 -0.282 0.000 1.259 159 Q HN 0.838 nan 8.270 nan 0.000 0.489 160 S N 0.348 116.011 115.700 -0.063 0.000 2.585 160 S HA 0.041 4.511 4.470 -0.000 0.000 0.273 160 S C 1.107 175.703 174.600 -0.007 0.000 1.339 160 S CA -0.659 57.523 58.200 -0.029 0.000 1.028 160 S CB 0.589 63.776 63.200 -0.022 0.000 0.906 160 S HN 0.613 nan 8.310 nan 0.000 0.528 161 L N 1.631 122.856 121.223 0.003 0.000 2.043 161 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 161 L C 2.535 179.419 176.870 0.023 0.000 1.075 161 L CA 2.518 57.368 54.840 0.018 0.000 0.752 161 L CB -1.137 40.931 42.059 0.014 0.000 0.891 161 L HN 1.040 nan 8.230 nan 0.000 0.432 162 E N -1.183 119.026 120.200 0.015 0.000 2.085 162 E HA -0.331 4.019 4.350 -0.000 0.000 0.194 162 E C 2.185 178.803 176.600 0.031 0.000 0.994 162 E CA 1.420 57.831 56.400 0.019 0.000 0.801 162 E CB -0.210 29.497 29.700 0.012 0.000 0.743 162 E HN 0.613 nan 8.360 nan 0.000 0.453 163 Q N 0.302 120.119 119.800 0.029 0.000 2.079 163 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 163 Q C 2.040 178.099 176.000 0.097 0.000 0.974 163 Q CA 1.444 57.277 55.803 0.050 0.000 0.840 163 Q CB -0.137 28.610 28.738 0.016 0.000 0.898 163 Q HN 0.380 nan 8.270 nan 0.000 0.430 164 I N 0.855 121.480 120.570 0.091 0.000 2.127 164 I HA -0.257 3.912 4.170 -0.000 0.000 0.241 164 I C 2.034 178.211 176.117 0.099 0.000 1.075 164 I CA 1.656 63.035 61.300 0.133 0.000 1.334 164 I CB -1.275 36.791 38.000 0.110 0.000 1.040 164 I HN 0.391 nan 8.210 nan 0.000 0.405 165 E N 0.212 120.451 120.200 0.066 0.000 2.070 165 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 165 E C 2.331 178.959 176.600 0.046 0.000 1.004 165 E CA 1.571 57.999 56.400 0.047 0.000 0.805 165 E CB -0.239 29.480 29.700 0.032 0.000 0.744 165 E HN 0.356 nan 8.360 nan 0.000 0.451 166 R N 0.810 121.341 120.500 0.052 0.000 2.096 166 R HA -0.144 4.195 4.340 -0.000 0.000 0.235 166 R C 1.223 177.555 176.300 0.053 0.000 1.127 166 R CA 1.707 57.835 56.100 0.048 0.000 0.968 166 R CB 0.145 30.474 30.300 0.049 0.000 0.861 166 R HN 0.053 nan 8.270 nan 0.000 0.440 167 D N -0.970 119.476 120.400 0.076 0.000 2.355 167 D HA -0.040 4.600 4.640 -0.000 0.000 0.218 167 D C 1.009 177.326 176.300 0.028 0.000 1.004 167 D CA 1.277 55.313 54.000 0.061 0.000 0.880 167 D CB 0.671 41.538 40.800 0.113 0.000 0.911 167 D HN 0.443 nan 8.370 nan 0.000 0.528 168 T N -3.052 111.527 114.554 0.042 0.000 3.044 168 T HA 0.119 4.469 4.350 -0.000 0.000 0.260 168 T C 1.422 176.142 174.700 0.034 0.000 1.019 168 T CA -0.291 61.832 62.100 0.039 0.000 0.921 168 T CB 0.613 69.515 68.868 0.056 0.000 1.053 168 T HN -0.222 nan 8.240 nan 0.000 0.533 169 E N 1.837 122.051 120.200 0.023 0.000 2.118 169 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 169 E C 0.783 177.385 176.600 0.004 0.000 0.992 169 E CA 0.963 57.370 56.400 0.010 0.000 0.804 169 E CB 0.176 29.883 29.700 0.011 0.000 0.741 169 E HN 0.622 nan 8.360 nan 0.000 0.458 170 R N 0.406 120.914 120.500 0.014 0.000 2.867 170 R HA 0.206 4.545 4.340 -0.000 0.000 0.268 170 R C -0.819 175.492 176.300 0.019 0.000 1.014 170 R CA -0.921 55.188 56.100 0.014 0.000 0.946 170 R CB 1.078 31.387 30.300 0.016 0.000 1.208 170 R HN -0.114 nan 8.270 nan 0.000 0.477 171 D N 1.656 122.069 120.400 0.022 0.000 2.648 171 D HA -0.063 4.576 4.640 -0.000 0.000 0.229 171 D C -0.123 176.100 176.300 -0.128 0.000 1.119 171 D CA 0.973 54.936 54.000 -0.061 0.000 0.850 171 D CB 0.489 41.249 40.800 -0.067 0.000 1.169 171 D HN 0.189 nan 8.370 nan 0.000 0.489 172 R N 2.385 122.731 120.500 -0.257 0.000 2.502 172 R HA 0.345 4.685 4.340 -0.000 0.000 0.298 172 R C -1.678 174.441 176.300 -0.303 0.000 1.018 172 R CA -0.540 55.447 56.100 -0.187 0.000 0.899 172 R CB 0.231 30.451 30.300 -0.134 0.000 1.181 172 R HN 0.128 nan 8.270 nan 0.000 0.444 173 F N 4.567 124.481 119.950 -0.060 0.000 2.379 173 F HA 0.536 5.062 4.527 -0.000 0.000 0.332 173 F C -0.275 175.477 175.800 -0.080 0.000 1.096 173 F CA -0.495 57.468 58.000 -0.062 0.000 1.105 173 F CB 1.163 40.142 39.000 -0.036 0.000 1.189 173 F HN 0.263 nan 8.300 nan 0.000 0.515 174 L N 1.894 123.184 121.223 0.111 0.000 2.439 174 L HA 0.373 4.713 4.340 -0.000 0.000 0.270 174 L C -0.042 176.865 176.870 0.061 0.000 0.972 174 L CA -0.577 54.285 54.840 0.036 0.000 0.836 174 L CB 1.895 43.917 42.059 -0.062 0.000 1.255 174 L HN 0.666 nan 8.230 nan 0.000 0.404 175 S N 1.432 117.163 115.700 0.052 0.000 2.598 175 S HA 0.399 4.869 4.470 -0.000 0.000 0.256 175 S C 1.442 176.067 174.600 0.042 0.000 1.350 175 S CA 0.070 58.297 58.200 0.044 0.000 0.984 175 S CB 0.889 64.108 63.200 0.032 0.000 0.930 175 S HN 0.741 nan 8.310 nan 0.000 0.577 176 A N 1.133 123.978 122.820 0.041 0.000 1.883 176 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 176 A C -0.242 177.368 177.584 0.044 0.000 1.186 176 A CA 1.605 53.669 52.037 0.044 0.000 0.624 176 A CB -2.245 16.783 19.000 0.047 0.000 0.822 176 A HN 0.736 nan 8.150 nan 0.000 0.444 177 P HA -0.122 nan 4.420 nan 0.000 0.217 177 P C 1.082 178.410 177.300 0.048 0.000 1.150 177 P CA 1.420 64.543 63.100 0.040 0.000 0.832 177 P CB -0.082 31.637 31.700 0.033 0.000 0.787 178 E N -0.470 119.759 120.200 0.049 0.000 2.150 178 E HA -0.112 4.237 4.350 -0.000 0.000 0.193 178 E C 2.071 178.722 176.600 0.084 0.000 0.985 178 E CA 1.054 57.490 56.400 0.062 0.000 0.814 178 E CB -0.487 29.238 29.700 0.042 0.000 0.752 178 E HN 0.154 nan 8.360 nan 0.000 0.466 179 A N 0.847 123.705 122.820 0.062 0.000 1.930 179 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 179 A C 2.466 180.108 177.584 0.097 0.000 1.175 179 A CA 0.974 53.056 52.037 0.075 0.000 0.627 179 A CB -0.555 18.471 19.000 0.044 0.000 0.815 179 A HN 0.105 nan 8.150 nan 0.000 0.443 180 V N 0.012 119.965 119.914 0.065 0.000 2.261 180 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 180 V C 2.523 178.652 176.094 0.058 0.000 1.047 180 V CA 2.283 64.610 62.300 0.045 0.000 1.015 180 V CB -0.678 31.163 31.823 0.031 0.000 0.642 180 V HN 0.725 nan 8.190 nan 0.000 0.446 181 E N -1.165 119.079 120.200 0.074 0.000 2.204 181 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 181 E C 2.012 178.671 176.600 0.098 0.000 0.990 181 E CA 1.396 57.840 56.400 0.072 0.000 0.821 181 E CB -0.081 29.664 29.700 0.076 0.000 0.750 181 E HN 0.746 nan 8.360 nan 0.000 0.477 182 Y N -0.543 119.760 120.300 0.005 0.000 2.519 182 Y HA 0.093 4.643 4.550 -0.000 0.000 0.287 182 Y C 1.353 177.254 175.900 0.002 0.000 1.128 182 Y CA 1.277 59.381 58.100 0.006 0.000 1.282 182 Y CB 0.614 39.080 38.460 0.011 0.000 1.027 182 Y HN 0.167 nan 8.280 nan 0.000 0.551 183 G N -0.180 108.663 108.800 0.072 0.000 2.141 183 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.231 183 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.231 183 G C 0.950 175.887 174.900 0.062 0.000 0.984 183 G CA 0.426 45.533 45.100 0.012 0.000 0.660 183 G HN 0.422 nan 8.290 nan 0.000 0.525 184 L N -0.360 120.948 121.223 0.143 0.000 2.072 184 L HA 0.215 4.554 4.340 -0.000 0.000 0.205 184 L C 1.762 178.648 176.870 0.027 0.000 1.079 184 L CA 1.883 56.789 54.840 0.110 0.000 0.752 184 L CB -0.255 41.879 42.059 0.124 0.000 0.906 184 L HN 0.541 nan 8.230 nan 0.000 0.436 185 V N -5.940 113.981 119.914 0.011 0.000 3.126 185 V HA 0.368 4.487 4.120 -0.000 0.000 0.314 185 V C -0.067 175.979 176.094 -0.079 0.000 1.138 185 V CA -0.858 61.413 62.300 -0.050 0.000 1.034 185 V CB 1.795 33.597 31.823 -0.036 0.000 1.075 185 V HN -0.039 nan 8.190 nan 0.000 0.442 186 D N 0.821 121.115 120.400 -0.177 0.000 2.277 186 D HA 0.182 4.822 4.640 -0.000 0.000 0.209 186 D C 0.823 177.043 176.300 -0.133 0.000 0.970 186 D CA 1.589 55.484 54.000 -0.175 0.000 0.874 186 D CB 0.942 41.587 40.800 -0.259 0.000 0.982 186 D HN 0.887 nan 8.370 nan 0.000 0.504 187 S N -0.651 114.964 115.700 -0.142 0.000 2.636 187 S HA 0.466 4.936 4.470 -0.000 0.000 0.266 187 S C -1.121 173.547 174.600 0.113 0.000 1.147 187 S CA -0.929 57.272 58.200 0.002 0.000 0.815 187 S CB 1.213 64.445 63.200 0.054 0.000 1.119 187 S HN -0.025 nan 8.310 nan 0.000 0.470 188 I N 1.382 122.030 120.570 0.130 0.000 2.353 188 I HA 0.326 4.496 4.170 -0.000 0.000 0.293 188 I C -0.381 175.833 176.117 0.161 0.000 0.992 188 I CA -0.854 60.529 61.300 0.138 0.000 1.268 188 I CB 1.195 39.239 38.000 0.074 0.000 1.387 188 I HN 0.527 nan 8.210 nan 0.000 0.478 189 L N 6.311 127.623 121.223 0.147 0.000 2.477 189 L HA 0.138 4.478 4.340 -0.000 0.000 0.272 189 L C 0.567 177.453 176.870 0.027 0.000 1.157 189 L CA 0.155 55.017 54.840 0.036 0.000 0.889 189 L CB 0.322 42.341 42.059 -0.066 0.000 1.158 189 L HN 0.684 nan 8.230 nan 0.000 0.473 190 T N -0.446 114.103 114.554 -0.009 0.000 2.888 190 T HA 0.402 4.752 4.350 -0.000 0.000 0.284 190 T C -0.072 174.611 174.700 -0.029 0.000 1.017 190 T CA -1.088 60.964 62.100 -0.080 0.000 1.022 190 T CB 1.064 69.841 68.868 -0.151 0.000 1.013 190 T HN 0.402 nan 8.240 nan 0.000 0.465 191 H N 0.947 120.001 119.070 -0.026 0.000 3.038 191 H HA 0.369 4.925 4.556 -0.000 0.000 0.338 191 H C 1.605 176.915 175.328 -0.031 0.000 1.041 191 H CA 0.197 56.226 56.048 -0.031 0.000 1.394 191 H CB -0.350 29.399 29.762 -0.022 0.000 1.357 191 H HN 1.088 nan 8.280 nan 0.000 0.600 192 R N 0.000 120.551 120.500 0.085 0.000 2.786 192 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 192 R CA 0.000 56.118 56.100 0.031 0.000 0.921 192 R CB 0.000 30.309 30.300 0.016 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535