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 2bkc_1_E DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLGEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.121 176.094 0.045 0.000 1.182 7 V CA 0.000 62.331 62.300 0.052 0.000 1.235 7 V CB 0.000 31.880 31.823 0.095 0.000 1.184 8 D N -1.201 119.237 120.400 0.063 0.000 2.497 8 D HA 0.422 5.066 4.640 0.007 0.000 0.243 8 D C 0.508 176.860 176.300 0.086 0.000 1.039 8 D CA 0.309 54.340 54.000 0.051 0.000 1.052 8 D CB 1.708 42.528 40.800 0.033 0.000 1.344 8 D HN 0.429 nan 8.370 nan 0.000 0.553 9 T N 0.207 114.796 114.554 0.058 0.000 2.746 9 T HA -0.109 4.246 4.350 0.007 0.000 0.267 9 T C 1.620 176.392 174.700 0.120 0.000 1.039 9 T CA 1.409 63.559 62.100 0.083 0.000 1.142 9 T CB -0.108 68.776 68.868 0.028 0.000 0.866 9 T HN 0.410 nan 8.240 nan 0.000 0.444 10 K N 0.983 121.424 120.400 0.067 0.000 2.032 10 K HA -0.117 4.207 4.320 0.007 0.000 0.209 10 K C 2.423 179.056 176.600 0.055 0.000 1.048 10 K CA 1.412 57.724 56.287 0.041 0.000 0.927 10 K CB -0.119 32.383 32.500 0.004 0.000 0.712 10 K HN 0.429 nan 8.250 nan 0.000 0.441 11 E N 0.074 120.324 120.200 0.083 0.000 2.072 11 E HA -0.173 4.181 4.350 0.007 0.000 0.191 11 E C 1.824 178.522 176.600 0.164 0.000 0.985 11 E CA 0.863 57.323 56.400 0.100 0.000 0.801 11 E CB -0.135 29.626 29.700 0.101 0.000 0.750 11 E HN 0.191 nan 8.360 nan 0.000 0.452 12 F N 1.217 121.213 119.950 0.076 0.000 2.065 12 F HA -0.266 4.264 4.527 0.006 0.000 0.298 12 F C 1.921 177.809 175.800 0.146 0.000 1.112 12 F CA 1.208 59.278 58.000 0.116 0.000 1.212 12 F CB -0.166 38.879 39.000 0.074 0.000 0.975 12 F HN -0.008 nan 8.300 nan 0.000 0.476 13 L N 0.656 121.965 121.223 0.142 0.000 2.046 13 L HA -0.240 4.104 4.340 0.007 0.000 0.208 13 L C 2.225 179.086 176.870 -0.016 0.000 1.077 13 L CA 1.599 56.465 54.840 0.044 0.000 0.747 13 L CB -1.755 40.358 42.059 0.089 0.000 0.896 13 L HN 0.200 nan 8.230 nan 0.000 0.432 14 N N -1.275 117.423 118.700 -0.003 0.000 2.120 14 N HA -0.231 4.513 4.740 0.007 0.000 0.188 14 N C 2.029 177.675 175.510 0.228 0.000 1.024 14 N CA 1.188 54.230 53.050 -0.012 0.000 0.852 14 N CB -0.219 38.077 38.487 -0.317 0.000 1.003 14 N HN 0.480 nan 8.380 nan 0.000 0.424 15 H N 0.167 119.295 119.070 0.097 0.000 2.319 15 H HA -0.096 4.464 4.556 0.007 0.000 0.299 15 H C 1.143 176.457 175.328 -0.024 0.000 1.092 15 H CA 1.460 57.556 56.048 0.080 0.000 1.302 15 H CB 0.396 30.132 29.762 -0.042 0.000 1.373 15 H HN 0.239 nan 8.280 nan 0.000 0.497 16 Q N 0.423 120.097 119.800 -0.209 0.000 2.167 16 Q HA -0.073 4.271 4.340 0.007 0.000 0.202 16 Q C 2.745 178.697 176.000 -0.080 0.000 0.970 16 Q CA 0.720 56.427 55.803 -0.161 0.000 0.855 16 Q CB -0.560 28.128 28.738 -0.083 0.000 0.911 16 Q HN 0.372 nan 8.270 nan 0.000 0.438 17 V N 1.407 121.308 119.914 -0.022 0.000 2.282 17 V HA -0.313 3.811 4.120 0.007 0.000 0.249 17 V C 2.366 178.340 176.094 -0.200 0.000 1.057 17 V CA 2.001 64.283 62.300 -0.030 0.000 1.032 17 V CB -1.182 30.707 31.823 0.110 0.000 0.645 17 V HN 0.359 nan 8.190 nan 0.000 0.447 18 A N 0.175 122.956 122.820 -0.065 0.000 1.855 18 A HA -0.225 4.100 4.320 0.007 0.000 0.215 18 A C 2.089 179.516 177.584 -0.261 0.000 1.191 18 A CA 1.988 53.933 52.037 -0.153 0.000 0.613 18 A CB -0.764 18.239 19.000 0.004 0.000 0.829 18 A HN 0.559 nan 8.150 nan 0.000 0.442 19 N N -0.200 118.342 118.700 -0.264 0.000 2.094 19 N HA -0.136 4.608 4.740 0.007 0.000 0.191 19 N C 1.401 176.823 175.510 -0.147 0.000 1.023 19 N CA 1.273 54.184 53.050 -0.232 0.000 0.857 19 N CB -0.423 37.904 38.487 -0.267 0.000 1.013 19 N HN 0.301 nan 8.380 nan 0.000 0.426 20 L N 1.276 122.419 121.223 -0.133 0.000 2.179 20 L HA 0.065 4.409 4.340 0.007 0.000 0.208 20 L C 1.772 178.558 176.870 -0.141 0.000 1.096 20 L CA 1.099 55.917 54.840 -0.037 0.000 0.779 20 L CB -0.861 41.196 42.059 -0.002 0.000 0.922 20 L HN 0.215 nan 8.230 nan 0.000 0.443 21 N N -0.789 117.708 118.700 -0.338 0.000 2.331 21 N HA -0.088 4.656 4.740 0.007 0.000 0.180 21 N C 1.804 177.194 175.510 -0.201 0.000 1.019 21 N CA 0.966 53.775 53.050 -0.403 0.000 0.881 21 N CB 0.377 38.272 38.487 -0.987 0.000 0.972 21 N HN 0.168 nan 8.380 nan 0.000 0.435 22 V N 1.037 120.865 119.914 -0.143 0.000 2.323 22 V HA -0.165 3.960 4.120 0.007 0.000 0.244 22 V C 2.042 178.140 176.094 0.006 0.000 1.041 22 V CA 1.086 63.361 62.300 -0.042 0.000 1.025 22 V CB -0.614 31.186 31.823 -0.038 0.000 0.656 22 V HN 0.151 nan 8.190 nan 0.000 0.451 23 F N 1.362 121.191 119.950 -0.202 0.000 2.102 23 F HA -0.196 4.336 4.527 0.008 0.000 0.298 23 F C 2.578 178.229 175.800 -0.247 0.000 1.105 23 F CA 2.247 60.099 58.000 -0.246 0.000 1.239 23 F CB -1.037 37.776 39.000 -0.311 0.000 0.991 23 F HN 0.104 nan 8.300 nan 0.000 0.474 24 T N -0.086 114.300 114.554 -0.280 0.000 2.720 24 T HA -0.147 4.207 4.350 0.007 0.000 0.268 24 T C 2.222 176.777 174.700 -0.241 0.000 1.037 24 T CA 1.676 63.541 62.100 -0.391 0.000 1.144 24 T CB -0.484 68.152 68.868 -0.387 0.000 0.864 24 T HN 0.095 nan 8.240 nan 0.000 0.444 25 V N 1.126 120.953 119.914 -0.144 0.000 2.358 25 V HA -0.092 4.032 4.120 0.007 0.000 0.246 25 V C 2.463 178.474 176.094 -0.139 0.000 1.047 25 V CA 1.672 63.912 62.300 -0.100 0.000 1.035 25 V CB -0.501 31.322 31.823 0.001 0.000 0.658 25 V HN 0.456 nan 8.190 nan 0.000 0.452 26 K N 0.017 120.355 120.400 -0.105 0.000 2.113 26 K HA -0.204 4.120 4.320 0.007 0.000 0.208 26 K C 2.037 178.525 176.600 -0.188 0.000 1.047 26 K CA 1.816 58.049 56.287 -0.090 0.000 0.928 26 K CB -0.244 32.257 32.500 0.002 0.000 0.716 26 K HN 0.436 nan 8.250 nan 0.000 0.446 27 I N 0.079 120.457 120.570 -0.320 0.000 2.315 27 I HA -0.250 3.924 4.170 0.007 0.000 0.248 27 I C 2.181 178.102 176.117 -0.327 0.000 1.117 27 I CA 0.892 61.973 61.300 -0.365 0.000 1.404 27 I CB -0.308 37.399 38.000 -0.489 0.000 1.071 27 I HN 0.250 nan 8.210 nan 0.000 0.419 28 H N 0.471 119.201 119.070 -0.567 0.000 2.353 28 H HA -0.212 4.348 4.556 0.006 0.000 0.300 28 H C 2.123 176.791 175.328 -1.101 0.000 1.090 28 H CA 1.504 56.886 56.048 -1.109 0.000 1.327 28 H CB -0.335 28.569 29.762 -1.430 0.000 1.383 28 H HN 0.385 nan 8.280 nan 0.000 0.508 29 Q N 0.195 119.738 119.800 -0.430 0.000 2.061 29 Q HA -0.131 4.213 4.340 0.007 0.000 0.204 29 Q C 2.298 178.300 176.000 0.002 0.000 0.984 29 Q CA 1.712 57.477 55.803 -0.062 0.000 0.846 29 Q CB -0.121 28.649 28.738 0.054 0.000 0.902 29 Q HN 0.440 nan 8.270 nan 0.000 0.421 30 I N -0.424 120.098 120.570 -0.081 0.000 2.226 30 I HA -0.284 3.890 4.170 0.007 0.000 0.245 30 I C 2.385 178.464 176.117 -0.063 0.000 1.100 30 I CA 1.571 62.838 61.300 -0.056 0.000 1.374 30 I CB -0.380 37.559 38.000 -0.102 0.000 1.057 30 I HN 0.383 nan 8.210 nan 0.000 0.413 31 H N 0.046 118.974 119.070 -0.236 0.000 2.353 31 H HA -0.222 4.338 4.556 0.007 0.000 0.300 31 H C 1.934 177.203 175.328 -0.099 0.000 1.090 31 H CA 1.977 57.885 56.048 -0.234 0.000 1.327 31 H CB 0.043 29.625 29.762 -0.299 0.000 1.383 31 H HN 0.253 nan 8.280 nan 0.000 0.508 32 W N -0.340 120.926 121.300 -0.057 0.000 2.436 32 W HA -0.059 4.605 4.660 0.006 0.000 0.284 32 W C 1.243 177.498 176.519 -0.441 0.000 1.225 32 W CA 0.732 57.912 57.345 -0.274 0.000 1.271 32 W CB -0.904 28.298 29.460 -0.431 0.000 1.114 32 W HN 0.361 nan 8.180 nan 0.000 0.559 33 Y N -0.296 119.976 120.300 -0.047 0.000 2.458 33 Y HA 0.136 4.690 4.550 0.007 0.000 0.254 33 Y C 1.569 177.377 175.900 -0.152 0.000 1.120 33 Y CA -0.350 57.580 58.100 -0.285 0.000 1.282 33 Y CB -0.257 37.622 38.460 -0.968 0.000 1.109 33 Y HN -0.283 nan 8.280 nan 0.000 0.526 34 M N 1.015 120.646 119.600 0.052 0.000 2.249 34 M HA 0.306 4.790 4.480 0.007 0.000 0.340 34 M C -0.632 175.786 176.300 0.197 0.000 1.166 34 M CA 0.853 56.206 55.300 0.088 0.000 1.115 34 M CB 0.737 33.330 32.600 -0.012 0.000 1.606 34 M HN 0.027 nan 8.290 nan 0.000 0.448 35 R N 1.915 122.507 120.500 0.154 0.000 2.740 35 R HA 0.890 5.234 4.340 0.007 0.000 0.273 35 R C -0.470 175.889 176.300 0.099 0.000 0.998 35 R CA -0.419 55.747 56.100 0.110 0.000 0.900 35 R CB 2.312 32.642 30.300 0.049 0.000 1.223 35 R HN 1.138 nan 8.270 nan 0.000 0.466 36 G N -0.081 108.762 108.800 0.072 0.000 2.343 36 G HA2 -0.147 3.817 3.960 0.007 0.000 0.562 36 G HA3 -0.147 3.817 3.960 0.007 0.000 0.562 36 G C -0.062 174.941 174.900 0.172 0.000 1.269 36 G CA -0.676 44.454 45.100 0.050 0.000 1.011 36 G HN 0.820 nan 8.290 nan 0.000 0.498 37 H N -0.007 119.129 119.070 0.110 0.000 2.491 37 H HA -0.014 4.546 4.556 0.007 0.000 0.290 37 H C 2.002 177.431 175.328 0.169 0.000 1.050 37 H CA 1.321 57.446 56.048 0.129 0.000 1.309 37 H CB 0.241 30.069 29.762 0.110 0.000 1.392 37 H HN 0.343 nan 8.280 nan 0.000 0.554 38 N N 0.324 119.199 118.700 0.291 0.000 2.322 38 N HA 0.002 4.746 4.740 0.007 0.000 0.216 38 N C 0.769 176.351 175.510 0.119 0.000 1.144 38 N CA -0.236 52.948 53.050 0.223 0.000 0.830 38 N CB 0.079 38.715 38.487 0.249 0.000 1.034 38 N HN 0.252 nan 8.380 nan 0.000 0.484 39 F N 0.306 120.219 119.950 -0.063 0.000 2.134 39 F HA -0.127 4.404 4.527 0.008 0.000 0.299 39 F C 1.211 176.819 175.800 -0.321 0.000 1.097 39 F CA 1.568 59.410 58.000 -0.262 0.000 1.264 39 F CB -0.054 38.683 39.000 -0.437 0.000 1.001 39 F HN 0.013 nan 8.300 nan 0.000 0.479 40 F N 0.129 120.142 119.950 0.104 0.000 2.128 40 F HA -0.136 4.395 4.527 0.006 0.000 0.295 40 F C 2.933 178.683 175.800 -0.082 0.000 1.100 40 F CA 1.698 59.694 58.000 -0.006 0.000 1.260 40 F CB -1.288 37.776 39.000 0.108 0.000 1.009 40 F HN 0.066 nan 8.300 nan 0.000 0.476 41 T N -0.760 113.888 114.554 0.157 0.000 2.812 41 T HA -0.129 4.225 4.350 0.007 0.000 0.264 41 T C 1.915 176.600 174.700 -0.026 0.000 1.042 41 T CA 1.059 63.201 62.100 0.070 0.000 1.140 41 T CB -0.448 68.470 68.868 0.083 0.000 0.870 41 T HN 0.049 nan 8.240 nan 0.000 0.445 42 L N 1.476 122.647 121.223 -0.086 0.000 2.313 42 L HA 0.384 4.728 4.340 0.007 0.000 0.214 42 L C 2.747 179.511 176.870 -0.178 0.000 1.119 42 L CA 1.287 56.042 54.840 -0.141 0.000 0.809 42 L CB -1.349 40.598 42.059 -0.187 0.000 0.933 42 L HN 0.527 nan 8.230 nan 0.000 0.449 43 G N -1.062 107.547 108.800 -0.317 0.000 2.404 43 G HA2 -0.234 3.731 3.960 0.007 0.000 0.215 43 G HA3 -0.234 3.731 3.960 0.007 0.000 0.215 43 G C 1.520 176.393 174.900 -0.045 0.000 1.174 43 G CA 0.500 45.353 45.100 -0.411 0.000 0.780 43 G HN 0.408 nan 8.290 nan 0.000 0.537 44 E N -0.113 120.073 120.200 -0.024 0.000 2.150 44 E HA -0.034 4.320 4.350 0.007 0.000 0.193 44 E C 2.400 179.021 176.600 0.036 0.000 0.985 44 E CA 0.734 57.160 56.400 0.043 0.000 0.814 44 E CB 0.030 29.758 29.700 0.048 0.000 0.752 44 E HN 0.177 nan 8.360 nan 0.000 0.466 45 K N 0.341 120.751 120.400 0.015 0.000 2.057 45 K HA -0.091 4.234 4.320 0.007 0.000 0.207 45 K C 1.841 178.468 176.600 0.046 0.000 1.049 45 K CA 1.218 57.527 56.287 0.036 0.000 0.931 45 K CB 0.036 32.556 32.500 0.033 0.000 0.714 45 K HN 0.052 nan 8.250 nan 0.000 0.440 46 M N 0.952 120.569 119.600 0.030 0.000 2.229 46 M HA -0.123 4.362 4.480 0.007 0.000 0.264 46 M C 1.168 177.463 176.300 -0.008 0.000 1.063 46 M CA 1.385 56.682 55.300 -0.005 0.000 1.114 46 M CB -0.835 31.776 32.600 0.019 0.000 1.387 46 M HN 0.108 nan 8.290 nan 0.000 0.420 47 D N 1.111 121.521 120.400 0.017 0.000 2.084 47 D HA -0.161 4.483 4.640 0.007 0.000 0.194 47 D C 1.543 177.872 176.300 0.049 0.000 0.990 47 D CA 1.338 55.333 54.000 -0.009 0.000 0.826 47 D CB -0.268 40.539 40.800 0.011 0.000 0.971 47 D HN 0.294 nan 8.370 nan 0.000 0.453 48 D N 0.244 120.671 120.400 0.044 0.000 2.104 48 D HA -0.140 4.504 4.640 0.007 0.000 0.194 48 D C 2.208 178.533 176.300 0.041 0.000 0.994 48 D CA 0.409 54.437 54.000 0.047 0.000 0.830 48 D CB -0.376 40.457 40.800 0.056 0.000 0.959 48 D HN 0.105 nan 8.370 nan 0.000 0.452 49 L N -0.095 121.147 121.223 0.031 0.000 2.017 49 L HA -0.163 4.181 4.340 0.007 0.000 0.208 49 L C 2.289 179.173 176.870 0.022 0.000 1.073 49 L CA 1.334 56.193 54.840 0.032 0.000 0.745 49 L CB -0.947 41.059 42.059 -0.089 0.000 0.894 49 L HN 0.103 nan 8.230 nan 0.000 0.432 50 Y N -0.439 119.753 120.300 -0.180 0.000 2.114 50 Y HA -0.357 4.196 4.550 0.005 0.000 0.282 50 Y C 2.652 178.456 175.900 -0.160 0.000 1.165 50 Y CA 2.155 60.102 58.100 -0.255 0.000 1.148 50 Y CB -0.105 38.167 38.460 -0.313 0.000 0.972 50 Y HN 0.191 nan 8.280 nan 0.000 0.504 51 S N -0.255 115.410 115.700 -0.057 0.000 2.355 51 S HA -0.227 4.247 4.470 0.007 0.000 0.222 51 S C 1.902 176.395 174.600 -0.179 0.000 1.031 51 S CA 1.382 59.515 58.200 -0.111 0.000 0.993 51 S CB -0.398 62.796 63.200 -0.011 0.000 0.859 51 S HN 0.604 nan 8.310 nan 0.000 0.453 52 E N 0.125 120.234 120.200 -0.153 0.000 2.110 52 E HA -0.128 4.226 4.350 0.007 0.000 0.193 52 E C 1.430 177.747 176.600 -0.470 0.000 0.988 52 E CA 0.992 57.228 56.400 -0.272 0.000 0.804 52 E CB -0.128 29.419 29.700 -0.256 0.000 0.745 52 E HN 0.524 nan 8.360 nan 0.000 0.458 53 F N 0.035 119.820 119.950 -0.276 0.000 2.367 53 F HA 0.109 4.641 4.527 0.009 0.000 0.298 53 F C 2.274 177.866 175.800 -0.347 0.000 1.094 53 F CA 0.933 58.756 58.000 -0.294 0.000 1.409 53 F CB -0.323 38.492 39.000 -0.309 0.000 1.064 53 F HN 0.123 nan 8.300 nan 0.000 0.528 54 G N -0.388 108.210 108.800 -0.337 0.000 2.418 54 G HA2 -0.216 3.748 3.960 0.007 0.000 0.217 54 G HA3 -0.216 3.748 3.960 0.007 0.000 0.217 54 G C 1.552 176.315 174.900 -0.229 0.000 1.158 54 G CA 0.669 45.562 45.100 -0.345 0.000 0.771 54 G HN 0.315 nan 8.290 nan 0.000 0.545 55 E N -0.050 120.014 120.200 -0.227 0.000 2.106 55 E HA -0.107 4.247 4.350 0.007 0.000 0.192 55 E C 2.699 179.176 176.600 -0.205 0.000 0.984 55 E CA 0.747 57.042 56.400 -0.176 0.000 0.806 55 E CB -0.030 29.578 29.700 -0.154 0.000 0.750 55 E HN 0.521 nan 8.360 nan 0.000 0.458 56 Q N -0.068 119.505 119.800 -0.378 0.000 2.079 56 Q HA -0.156 4.188 4.340 0.007 0.000 0.200 56 Q C 2.262 178.137 176.000 -0.207 0.000 0.974 56 Q CA 0.953 56.413 55.803 -0.571 0.000 0.840 56 Q CB -0.148 28.014 28.738 -0.960 0.000 0.898 56 Q HN 0.316 nan 8.270 nan 0.000 0.430 57 M N 1.141 120.653 119.600 -0.148 0.000 2.082 57 M HA -0.220 4.264 4.480 0.007 0.000 0.258 57 M C 1.042 177.322 176.300 -0.033 0.000 1.069 57 M CA 1.739 56.996 55.300 -0.072 0.000 1.102 57 M CB -0.428 32.103 32.600 -0.115 0.000 1.336 57 M HN 0.132 nan 8.290 nan 0.000 0.404 58 D N 0.254 120.627 120.400 -0.045 0.000 2.097 58 D HA -0.173 4.472 4.640 0.007 0.000 0.195 58 D C 1.882 178.199 176.300 0.029 0.000 0.989 58 D CA 1.452 55.446 54.000 -0.010 0.000 0.827 58 D CB -0.337 40.451 40.800 -0.021 0.000 0.966 58 D HN 0.524 nan 8.370 nan 0.000 0.456 59 E N 0.081 120.317 120.200 0.059 0.000 2.118 59 E HA -0.122 4.232 4.350 0.007 0.000 0.195 59 E C 2.263 178.947 176.600 0.140 0.000 0.992 59 E CA 0.532 57.012 56.400 0.133 0.000 0.804 59 E CB 0.163 30.036 29.700 0.289 0.000 0.741 59 E HN 0.067 nan 8.360 nan 0.000 0.458 60 V N 1.135 121.146 119.914 0.160 0.000 2.307 60 V HA -0.273 3.851 4.120 0.007 0.000 0.245 60 V C 2.296 178.428 176.094 0.063 0.000 1.045 60 V CA 1.855 64.230 62.300 0.125 0.000 1.024 60 V CB -0.717 31.183 31.823 0.128 0.000 0.651 60 V HN 0.333 nan 8.190 nan 0.000 0.449 61 A N -0.319 122.530 122.820 0.048 0.000 1.883 61 A HA -0.270 4.054 4.320 0.007 0.000 0.217 61 A C 2.152 179.753 177.584 0.028 0.000 1.186 61 A CA 2.043 54.102 52.037 0.036 0.000 0.624 61 A CB -0.568 18.457 19.000 0.042 0.000 0.822 61 A HN 0.618 nan 8.150 nan 0.000 0.444 62 E N -1.249 118.970 120.200 0.030 0.000 2.204 62 E HA -0.192 4.162 4.350 0.007 0.000 0.195 62 E C 2.225 178.834 176.600 0.016 0.000 0.990 62 E CA 1.085 57.498 56.400 0.022 0.000 0.821 62 E CB -0.041 29.672 29.700 0.023 0.000 0.750 62 E HN 0.474 nan 8.360 nan 0.000 0.477 63 R N 0.950 121.461 120.500 0.019 0.000 2.062 63 R HA -0.071 4.273 4.340 0.007 0.000 0.226 63 R C 2.108 178.410 176.300 0.003 0.000 1.125 63 R CA 0.736 56.840 56.100 0.006 0.000 0.966 63 R CB -0.749 29.550 30.300 -0.001 0.000 0.861 63 R HN 0.158 nan 8.270 nan 0.000 0.433 64 L N 0.239 121.467 121.223 0.009 0.000 2.013 64 L HA -0.146 4.198 4.340 0.007 0.000 0.212 64 L C 1.737 178.602 176.870 -0.008 0.000 1.073 64 L CA 1.742 56.582 54.840 0.000 0.000 0.753 64 L CB -0.842 41.213 42.059 -0.007 0.000 0.890 64 L HN 0.251 nan 8.230 nan 0.000 0.432 65 L N -0.010 121.211 121.223 -0.003 0.000 2.013 65 L HA -0.191 4.153 4.340 0.007 0.000 0.212 65 L C 2.708 179.576 176.870 -0.004 0.000 1.073 65 L CA 2.197 57.035 54.840 -0.004 0.000 0.753 65 L CB -1.961 40.100 42.059 0.004 0.000 0.890 65 L HN 0.457 nan 8.230 nan 0.000 0.432 66 A N -0.410 122.408 122.820 -0.003 0.000 2.067 66 A HA -0.116 4.208 4.320 0.007 0.000 0.219 66 A C 1.961 179.540 177.584 -0.007 0.000 1.158 66 A CA 1.404 53.438 52.037 -0.005 0.000 0.661 66 A CB -0.663 18.334 19.000 -0.005 0.000 0.801 66 A HN 0.590 nan 8.150 nan 0.000 0.452 67 I N -5.231 115.334 120.570 -0.008 0.000 3.875 67 I HA 0.487 4.662 4.170 0.007 0.000 0.329 67 I C 1.024 177.136 176.117 -0.009 0.000 1.295 67 I CA 0.604 61.899 61.300 -0.008 0.000 1.129 67 I CB -0.003 37.993 38.000 -0.007 0.000 1.008 67 I HN 0.303 nan 8.210 nan 0.000 0.413 68 G N 1.021 109.815 108.800 -0.010 0.000 2.138 68 G HA2 -0.137 3.827 3.960 0.007 0.000 0.193 68 G HA3 -0.137 3.827 3.960 0.007 0.000 0.193 68 G C 0.327 175.216 174.900 -0.017 0.000 0.998 68 G CA -0.311 44.782 45.100 -0.011 0.000 0.668 68 G HN 0.819 nan 8.290 nan 0.000 0.516 69 G N -0.826 107.960 108.800 -0.023 0.000 2.613 69 G HA2 0.672 4.636 3.960 0.007 0.000 0.303 69 G HA3 0.672 4.636 3.960 0.007 0.000 0.303 69 G C -0.240 174.631 174.900 -0.048 0.000 1.312 69 G CA 0.189 45.265 45.100 -0.040 0.000 1.036 69 G HN 0.920 nan 8.290 nan 0.000 0.513 70 S N 1.847 117.498 115.700 -0.081 0.000 2.620 70 S HA 0.419 4.893 4.470 0.007 0.000 0.244 70 S C -2.672 171.846 174.600 -0.136 0.000 1.192 70 S CA -0.601 57.552 58.200 -0.078 0.000 1.148 70 S CB 1.849 65.011 63.200 -0.064 0.000 1.106 70 S HN 0.534 nan 8.310 nan 0.000 0.474 71 P HA 0.190 nan 4.420 nan 0.000 0.268 71 P C -0.404 176.889 177.300 -0.012 0.000 1.205 71 P CA -0.281 62.769 63.100 -0.084 0.000 0.771 71 P CB 0.251 31.967 31.700 0.027 0.000 0.858 72 F N 1.103 121.134 119.950 0.135 0.000 2.602 72 F HA 0.032 4.563 4.527 0.006 0.000 0.367 72 F C 1.670 177.568 175.800 0.163 0.000 1.126 72 F CA 0.699 58.779 58.000 0.133 0.000 1.321 72 F CB 0.233 39.378 39.000 0.242 0.000 1.094 72 F HN 0.372 nan 8.300 nan 0.000 0.594 73 S N -0.384 115.382 115.700 0.110 0.000 3.078 73 S HA 0.215 4.689 4.470 0.007 0.000 0.248 73 S C -0.494 173.969 174.600 -0.228 0.000 0.857 73 S CA -0.186 58.021 58.200 0.012 0.000 1.139 73 S CB -0.218 63.029 63.200 0.079 0.000 1.186 73 S HN 0.681 nan 8.310 nan 0.000 0.567 74 T N -0.741 113.451 114.554 -0.603 0.000 2.903 74 T HA 0.659 5.014 4.350 0.007 0.000 0.299 74 T C 0.730 174.863 174.700 -0.946 0.000 1.093 74 T CA -0.860 60.921 62.100 -0.532 0.000 1.002 74 T CB 1.141 69.836 68.868 -0.289 0.000 1.127 74 T HN -0.045 nan 8.240 nan 0.000 0.488 75 L N 1.156 122.108 121.223 -0.451 0.000 2.042 75 L HA -0.005 4.339 4.340 0.007 0.000 0.210 75 L C 2.823 179.574 176.870 -0.198 0.000 1.076 75 L CA 1.780 56.501 54.840 -0.199 0.000 0.749 75 L CB -0.665 41.398 42.059 0.007 0.000 0.893 75 L HN 0.834 nan 8.230 nan 0.000 0.432 76 K N 0.010 120.295 120.400 -0.191 0.000 2.044 76 K HA -0.255 4.069 4.320 0.007 0.000 0.210 76 K C 2.026 178.513 176.600 -0.189 0.000 1.049 76 K CA 1.992 58.194 56.287 -0.141 0.000 0.927 76 K CB -0.079 32.353 32.500 -0.113 0.000 0.713 76 K HN 0.403 nan 8.250 nan 0.000 0.443 77 E N -0.583 119.437 120.200 -0.302 0.000 2.150 77 E HA -0.131 4.223 4.350 0.007 0.000 0.193 77 E C 1.904 178.283 176.600 -0.368 0.000 0.985 77 E CA 1.145 57.319 56.400 -0.377 0.000 0.814 77 E CB -0.106 29.395 29.700 -0.330 0.000 0.752 77 E HN 0.368 nan 8.360 nan 0.000 0.466 78 F N 0.737 120.572 119.950 -0.191 0.000 2.075 78 F HA -0.196 4.336 4.527 0.007 0.000 0.297 78 F C 2.335 178.037 175.800 -0.162 0.000 1.113 78 F CA 0.302 58.202 58.000 -0.167 0.000 1.218 78 F CB -0.254 38.706 39.000 -0.066 0.000 0.984 78 F HN -0.024 nan 8.300 nan 0.000 0.472 79 L N 0.220 121.487 121.223 0.072 0.000 2.081 79 L HA -0.256 4.088 4.340 0.007 0.000 0.212 79 L C 2.261 179.109 176.870 -0.036 0.000 1.080 79 L CA 1.546 56.394 54.840 0.013 0.000 0.754 79 L CB -0.471 41.591 42.059 0.005 0.000 0.893 79 L HN 0.201 nan 8.230 nan 0.000 0.433 80 E N -0.645 119.501 120.200 -0.089 0.000 2.208 80 E HA -0.149 4.205 4.350 0.007 0.000 0.193 80 E C 1.216 177.752 176.600 -0.106 0.000 0.988 80 E CA 1.050 57.390 56.400 -0.100 0.000 0.828 80 E CB 0.046 29.668 29.700 -0.130 0.000 0.763 80 E HN 0.552 nan 8.360 nan 0.000 0.478 81 N N -0.425 118.177 118.700 -0.164 0.000 2.197 81 N HA 0.130 4.875 4.740 0.007 0.000 0.201 81 N C -0.450 175.072 175.510 0.021 0.000 1.148 81 N CA -0.029 52.962 53.050 -0.099 0.000 0.883 81 N CB 1.008 39.272 38.487 -0.373 0.000 1.012 81 N HN -0.023 nan 8.380 nan 0.000 0.507 82 A N 0.448 123.240 122.820 -0.046 0.000 2.440 82 A HA 0.314 4.639 4.320 0.007 0.000 0.251 82 A C 1.175 178.762 177.584 0.005 0.000 1.089 82 A CA -0.170 51.804 52.037 -0.106 0.000 0.779 82 A CB 0.250 19.198 19.000 -0.087 0.000 1.022 82 A HN 0.306 nan 8.150 nan 0.000 0.492 83 S N 1.467 117.183 115.700 0.026 0.000 2.524 83 S HA 0.092 4.567 4.470 0.007 0.000 0.216 83 S C 0.489 175.079 174.600 -0.017 0.000 0.987 83 S CA 0.227 58.475 58.200 0.080 0.000 0.909 83 S CB -0.377 62.944 63.200 0.201 0.000 0.781 83 S HN 0.453 nan 8.310 nan 0.000 0.521 84 V N 2.666 122.529 119.914 -0.085 0.000 2.637 84 V HA 0.223 4.347 4.120 0.007 0.000 0.296 84 V C 0.302 176.357 176.094 -0.065 0.000 1.046 84 V CA 0.066 62.301 62.300 -0.109 0.000 1.066 84 V CB 0.880 32.606 31.823 -0.162 0.000 0.968 84 V HN 0.467 nan 8.190 nan 0.000 0.483 85 E N 3.335 123.500 120.200 -0.058 0.000 2.222 85 E HA 0.560 4.915 4.350 0.007 0.000 0.272 85 E C -0.673 175.913 176.600 -0.024 0.000 0.982 85 E CA -0.607 55.773 56.400 -0.033 0.000 0.842 85 E CB 1.784 31.466 29.700 -0.029 0.000 1.144 85 E HN 0.864 nan 8.360 nan 0.000 0.397 86 E N 0.329 120.524 120.200 -0.008 0.000 2.343 86 E HA 0.807 5.161 4.350 0.007 0.000 0.270 86 E C -1.513 175.091 176.600 0.007 0.000 0.895 86 E CA -1.284 55.119 56.400 0.006 0.000 0.767 86 E CB 1.995 31.706 29.700 0.019 0.000 1.248 86 E HN 0.386 nan 8.360 nan 0.000 0.440 87 A N 1.914 124.742 122.820 0.013 0.000 2.549 87 A HA 0.654 4.978 4.320 0.007 0.000 0.297 87 A C -2.671 174.926 177.584 0.021 0.000 1.061 87 A CA -1.441 50.600 52.037 0.006 0.000 0.690 87 A CB 1.103 20.093 19.000 -0.015 0.000 1.287 87 A HN 0.597 nan 8.150 nan 0.000 0.402 88 P HA 0.172 nan 4.420 nan 0.000 0.272 88 P C -1.168 176.131 177.300 -0.002 0.000 1.223 88 P CA 0.079 63.200 63.100 0.035 0.000 0.784 88 P CB 0.357 32.073 31.700 0.027 0.000 0.923 89 Y N 1.551 121.743 120.300 -0.179 0.000 2.404 89 Y HA 0.216 4.771 4.550 0.008 0.000 0.344 89 Y C 1.329 177.068 175.900 -0.268 0.000 0.995 89 Y CA 0.914 58.811 58.100 -0.339 0.000 1.201 89 Y CB 0.716 38.671 38.460 -0.843 0.000 1.151 89 Y HN 0.525 nan 8.280 nan 0.000 0.517 90 T N 1.007 115.281 114.554 -0.468 0.000 3.388 90 T HA 0.245 4.599 4.350 0.007 0.000 0.254 90 T C -0.082 174.406 174.700 -0.354 0.000 1.002 90 T CA -0.430 61.500 62.100 -0.283 0.000 1.164 90 T CB 0.016 68.787 68.868 -0.161 0.000 1.184 90 T HN 0.090 nan 8.240 nan 0.000 0.399 91 K N 3.499 123.667 120.400 -0.387 0.000 2.349 91 K HA 0.445 4.769 4.320 0.007 0.000 0.288 91 K C -2.622 173.708 176.600 -0.451 0.000 1.058 91 K CA -2.427 53.676 56.287 -0.306 0.000 0.953 91 K CB 0.272 32.643 32.500 -0.215 0.000 0.997 91 K HN 0.275 nan 8.250 nan 0.000 0.477 92 P HA -0.086 nan 4.420 nan 0.000 0.263 92 P C -0.412 176.832 177.300 -0.094 0.000 1.168 92 P CA 0.699 63.739 63.100 -0.100 0.000 0.759 92 P CB 0.469 32.176 31.700 0.011 0.000 0.782 93 K N 2.017 122.453 120.400 0.060 0.000 2.397 93 K HA 0.326 4.650 4.320 0.007 0.000 0.253 93 K C 0.057 176.740 176.600 0.138 0.000 0.932 93 K CA -0.568 55.763 56.287 0.074 0.000 0.795 93 K CB 1.863 34.425 32.500 0.102 0.000 1.159 93 K HN 0.292 nan 8.250 nan 0.000 0.424 94 T N 2.255 116.858 114.554 0.082 0.000 2.855 94 T HA -0.040 4.315 4.350 0.007 0.000 0.314 94 T C 1.646 176.408 174.700 0.104 0.000 1.077 94 T CA 0.043 62.191 62.100 0.081 0.000 1.095 94 T CB 0.328 69.227 68.868 0.052 0.000 0.987 94 T HN 0.527 nan 8.240 nan 0.000 0.546 95 M N 2.155 121.822 119.600 0.111 0.000 2.082 95 M HA -0.130 4.355 4.480 0.007 0.000 0.258 95 M C 1.670 178.074 176.300 0.174 0.000 1.069 95 M CA 1.880 57.264 55.300 0.139 0.000 1.102 95 M CB -0.607 32.100 32.600 0.178 0.000 1.336 95 M HN 0.563 nan 8.290 nan 0.000 0.404 96 D N -0.366 120.140 120.400 0.176 0.000 2.123 96 D HA -0.193 4.451 4.640 0.007 0.000 0.196 96 D C 2.057 178.427 176.300 0.116 0.000 0.992 96 D CA 1.444 55.548 54.000 0.173 0.000 0.833 96 D CB -0.291 40.568 40.800 0.099 0.000 0.954 96 D HN 0.593 nan 8.370 nan 0.000 0.455 97 Q N -0.388 119.461 119.800 0.082 0.000 2.172 97 Q HA -0.005 4.339 4.340 0.007 0.000 0.200 97 Q C 2.433 178.462 176.000 0.048 0.000 0.964 97 Q CA 0.501 56.336 55.803 0.055 0.000 0.855 97 Q CB 0.067 28.830 28.738 0.041 0.000 0.918 97 Q HN 0.321 nan 8.270 nan 0.000 0.444 98 L N -0.349 120.911 121.223 0.062 0.000 2.056 98 L HA -0.155 4.190 4.340 0.007 0.000 0.207 98 L C 2.331 179.186 176.870 -0.024 0.000 1.078 98 L CA 0.614 55.474 54.840 0.033 0.000 0.749 98 L CB -0.326 41.759 42.059 0.044 0.000 0.901 98 L HN 0.311 nan 8.230 nan 0.000 0.433 99 M N -0.457 119.145 119.600 0.002 0.000 2.175 99 M HA -0.152 4.332 4.480 0.007 0.000 0.264 99 M C 2.104 178.388 176.300 -0.026 0.000 1.063 99 M CA 1.545 56.821 55.300 -0.040 0.000 1.119 99 M CB -0.928 31.744 32.600 0.119 0.000 1.377 99 M HN 0.239 nan 8.290 nan 0.000 0.415 100 E N 0.122 120.340 120.200 0.029 0.000 2.110 100 E HA -0.219 4.135 4.350 0.007 0.000 0.193 100 E C 1.663 178.250 176.600 -0.021 0.000 0.988 100 E CA 1.278 57.690 56.400 0.019 0.000 0.804 100 E CB -0.054 29.665 29.700 0.032 0.000 0.745 100 E HN 0.404 nan 8.360 nan 0.000 0.458 101 D N 0.699 121.081 120.400 -0.029 0.000 2.097 101 D HA -0.144 4.500 4.640 0.007 0.000 0.197 101 D C 1.902 178.153 176.300 -0.082 0.000 0.984 101 D CA 0.649 54.622 54.000 -0.044 0.000 0.826 101 D CB -0.116 40.670 40.800 -0.023 0.000 0.973 101 D HN 0.084 nan 8.370 nan 0.000 0.460 102 L N 0.042 121.193 121.223 -0.119 0.000 1.989 102 L HA -0.174 4.170 4.340 0.007 0.000 0.211 102 L C 2.388 179.139 176.870 -0.198 0.000 1.071 102 L CA 1.196 55.927 54.840 -0.181 0.000 0.749 102 L CB -0.447 41.386 42.059 -0.376 0.000 0.890 102 L HN 0.014 nan 8.230 nan 0.000 0.431 103 V N 0.331 120.147 119.914 -0.163 0.000 2.287 103 V HA -0.270 3.854 4.120 0.007 0.000 0.248 103 V C 2.723 178.764 176.094 -0.088 0.000 1.053 103 V CA 1.980 64.232 62.300 -0.081 0.000 1.027 103 V CB -1.365 30.464 31.823 0.010 0.000 0.646 103 V HN 0.683 nan 8.190 nan 0.000 0.447 104 G N -0.803 107.946 108.800 -0.085 0.000 2.505 104 G HA2 -0.302 3.662 3.960 0.007 0.000 0.220 104 G HA3 -0.302 3.662 3.960 0.007 0.000 0.220 104 G C 1.681 176.486 174.900 -0.158 0.000 1.145 104 G CA 1.777 46.822 45.100 -0.092 0.000 0.761 104 G HN 0.490 nan 8.290 nan 0.000 0.571 105 T N 1.015 115.429 114.554 -0.234 0.000 2.812 105 T HA 0.058 4.413 4.350 0.007 0.000 0.264 105 T C 2.443 176.822 174.700 -0.536 0.000 1.042 105 T CA 0.674 62.528 62.100 -0.411 0.000 1.140 105 T CB -0.152 68.408 68.868 -0.514 0.000 0.870 105 T HN 0.154 nan 8.240 nan 0.000 0.445 106 L N 0.679 121.633 121.223 -0.449 0.000 2.083 106 L HA -0.111 4.233 4.340 0.007 0.000 0.209 106 L C 2.661 179.406 176.870 -0.207 0.000 1.083 106 L CA 1.434 56.070 54.840 -0.340 0.000 0.752 106 L CB -0.474 41.511 42.059 -0.124 0.000 0.899 106 L HN 0.328 nan 8.230 nan 0.000 0.433 107 E N -0.038 120.075 120.200 -0.145 0.000 2.107 107 E HA -0.216 4.138 4.350 0.007 0.000 0.191 107 E C 2.235 178.770 176.600 -0.108 0.000 0.982 107 E CA 0.780 57.131 56.400 -0.081 0.000 0.809 107 E CB -0.040 29.635 29.700 -0.043 0.000 0.756 107 E HN 0.398 nan 8.360 nan 0.000 0.459 108 L N 0.829 121.959 121.223 -0.155 0.000 2.017 108 L HA -0.198 4.146 4.340 0.007 0.000 0.208 108 L C 2.124 178.885 176.870 -0.182 0.000 1.073 108 L CA 1.227 55.981 54.840 -0.143 0.000 0.745 108 L CB -0.058 41.904 42.059 -0.161 0.000 0.894 108 L HN 0.159 nan 8.230 nan 0.000 0.432 109 L N -0.451 120.581 121.223 -0.320 0.000 2.141 109 L HA -0.188 4.156 4.340 0.007 0.000 0.209 109 L C 2.804 179.380 176.870 -0.491 0.000 1.094 109 L CA 1.093 55.645 54.840 -0.479 0.000 0.763 109 L CB -0.612 41.056 42.059 -0.651 0.000 0.908 109 L HN 0.337 nan 8.230 nan 0.000 0.437 110 R N 0.353 120.702 120.500 -0.252 0.000 2.075 110 R HA -0.169 4.176 4.340 0.007 0.000 0.232 110 R C 1.579 177.886 176.300 0.012 0.000 1.126 110 R CA 1.864 57.913 56.100 -0.085 0.000 0.963 110 R CB -0.097 30.200 30.300 -0.004 0.000 0.858 110 R HN 0.332 nan 8.270 nan 0.000 0.435 111 D N 0.280 120.681 120.400 0.001 0.000 2.194 111 D HA -0.091 4.553 4.640 0.007 0.000 0.204 111 D C 1.648 178.015 176.300 0.112 0.000 0.964 111 D CA 0.958 54.988 54.000 0.051 0.000 0.846 111 D CB -0.027 40.790 40.800 0.028 0.000 0.962 111 D HN 0.430 nan 8.370 nan 0.000 0.490 112 E N -0.182 120.100 120.200 0.137 0.000 2.107 112 E HA -0.133 4.221 4.350 0.007 0.000 0.191 112 E C 1.868 178.812 176.600 0.574 0.000 0.982 112 E CA 0.498 57.087 56.400 0.315 0.000 0.809 112 E CB -0.035 29.844 29.700 0.298 0.000 0.756 112 E HN 0.290 nan 8.360 nan 0.000 0.459 113 Y N 1.430 121.922 120.300 0.321 0.000 2.224 113 Y HA -0.181 4.373 4.550 0.006 0.000 0.289 113 Y C 2.387 178.360 175.900 0.121 0.000 1.146 113 Y CA 1.038 59.330 58.100 0.321 0.000 1.182 113 Y CB -0.677 37.941 38.460 0.263 0.000 0.983 113 Y HN -0.040 nan 8.280 nan 0.000 0.524 114 K N 0.919 121.473 120.400 0.255 0.000 2.103 114 K HA -0.210 4.114 4.320 0.007 0.000 0.207 114 K C 1.831 178.452 176.600 0.035 0.000 1.048 114 K CA 1.711 58.067 56.287 0.115 0.000 0.930 114 K CB -0.369 32.187 32.500 0.093 0.000 0.716 114 K HN 0.389 nan 8.250 nan 0.000 0.444 115 Q N -0.956 118.874 119.800 0.050 0.000 2.119 115 Q HA -0.035 4.309 4.340 0.007 0.000 0.201 115 Q C 2.105 177.941 176.000 -0.273 0.000 0.972 115 Q CA 1.380 57.161 55.803 -0.036 0.000 0.847 115 Q CB -0.251 28.527 28.738 0.066 0.000 0.903 115 Q HN 0.565 nan 8.270 nan 0.000 0.433 116 G N 0.742 109.207 108.800 -0.559 0.000 2.408 116 G HA2 -0.187 3.777 3.960 0.007 0.000 0.217 116 G HA3 -0.187 3.777 3.960 0.007 0.000 0.217 116 G C 1.390 175.974 174.900 -0.527 0.000 1.150 116 G CA 0.362 44.714 45.100 -1.247 0.000 0.776 116 G HN 0.204 nan 8.290 nan 0.000 0.542 117 I N 0.441 120.856 120.570 -0.258 0.000 2.226 117 I HA -0.138 4.036 4.170 0.007 0.000 0.245 117 I C 2.754 178.792 176.117 -0.131 0.000 1.100 117 I CA 1.201 62.412 61.300 -0.147 0.000 1.374 117 I CB -0.168 37.797 38.000 -0.057 0.000 1.057 117 I HN 0.231 nan 8.210 nan 0.000 0.413 118 E N 0.483 120.611 120.200 -0.120 0.000 2.047 118 E HA -0.245 4.109 4.350 0.007 0.000 0.191 118 E C 2.134 178.671 176.600 -0.105 0.000 0.987 118 E CA 1.139 57.486 56.400 -0.089 0.000 0.799 118 E CB -0.187 29.475 29.700 -0.064 0.000 0.752 118 E HN 0.314 nan 8.360 nan 0.000 0.449 119 L N 0.606 121.737 121.223 -0.153 0.000 2.079 119 L HA -0.147 4.197 4.340 0.007 0.000 0.210 119 L C 2.257 179.054 176.870 -0.122 0.000 1.081 119 L CA 1.865 56.621 54.840 -0.140 0.000 0.752 119 L CB -0.473 41.462 42.059 -0.207 0.000 0.896 119 L HN 0.006 nan 8.230 nan 0.000 0.433 120 T N -1.820 112.643 114.554 -0.151 0.000 3.035 120 T HA -0.076 4.278 4.350 0.007 0.000 0.259 120 T C 1.410 176.058 174.700 -0.086 0.000 1.078 120 T CA 0.982 63.010 62.100 -0.121 0.000 1.132 120 T CB -0.117 68.655 68.868 -0.160 0.000 0.900 120 T HN 0.517 nan 8.240 nan 0.000 0.480 121 D N 0.662 121.012 120.400 -0.084 0.000 2.117 121 D HA -0.026 4.618 4.640 0.007 0.000 0.198 121 D C 2.123 178.393 176.300 -0.049 0.000 0.982 121 D CA 1.110 55.073 54.000 -0.061 0.000 0.828 121 D CB 0.108 40.875 40.800 -0.056 0.000 0.967 121 D HN 0.176 nan 8.370 nan 0.000 0.464 122 K N 0.092 120.462 120.400 -0.051 0.000 2.148 122 K HA 0.006 4.330 4.320 0.007 0.000 0.204 122 K C 1.792 178.371 176.600 -0.035 0.000 1.050 122 K CA 0.765 57.028 56.287 -0.039 0.000 0.942 122 K CB 0.108 32.586 32.500 -0.038 0.000 0.724 122 K HN 0.176 nan 8.250 nan 0.000 0.446 123 E N -0.817 119.359 120.200 -0.040 0.000 2.478 123 E HA 0.015 4.369 4.350 0.007 0.000 0.194 123 E C 0.359 176.940 176.600 -0.031 0.000 1.045 123 E CA 0.371 56.752 56.400 -0.032 0.000 0.868 123 E CB 0.325 30.006 29.700 -0.033 0.000 0.885 123 E HN 0.440 nan 8.360 nan 0.000 0.505 124 G N 2.941 111.720 108.800 -0.035 0.000 2.221 124 G HA2 -0.253 3.712 3.960 0.007 0.000 0.265 124 G HA3 -0.253 3.712 3.960 0.007 0.000 0.265 124 G C -0.133 174.747 174.900 -0.035 0.000 1.041 124 G CA 0.540 45.620 45.100 -0.033 0.000 0.807 124 G HN 0.265 nan 8.290 nan 0.000 0.502 125 D N 0.403 120.778 120.400 -0.042 0.000 2.494 125 D HA 0.298 4.942 4.640 0.007 0.000 0.217 125 D C 1.267 177.535 176.300 -0.053 0.000 1.153 125 D CA -0.499 53.475 54.000 -0.043 0.000 0.954 125 D CB 0.097 40.871 40.800 -0.042 0.000 1.034 125 D HN 0.271 nan 8.370 nan 0.000 0.518 126 D N 2.139 122.511 120.400 -0.047 0.000 2.144 126 D HA -0.122 4.523 4.640 0.007 0.000 0.199 126 D C 1.946 178.208 176.300 -0.063 0.000 0.984 126 D CA 0.769 54.738 54.000 -0.051 0.000 0.834 126 D CB 0.618 41.393 40.800 -0.041 0.000 0.955 126 D HN 0.286 nan 8.370 nan 0.000 0.465 127 V N 1.277 121.154 119.914 -0.061 0.000 2.270 127 V HA -0.195 3.929 4.120 0.007 0.000 0.245 127 V C 2.591 178.625 176.094 -0.099 0.000 1.043 127 V CA 1.806 64.063 62.300 -0.072 0.000 1.014 127 V CB -0.744 31.045 31.823 -0.057 0.000 0.645 127 V HN 0.192 nan 8.190 nan 0.000 0.447 128 T N 0.093 114.593 114.554 -0.090 0.000 2.746 128 T HA -0.229 4.125 4.350 0.007 0.000 0.267 128 T C 1.909 176.521 174.700 -0.147 0.000 1.039 128 T CA 1.672 63.705 62.100 -0.111 0.000 1.142 128 T CB -0.551 68.276 68.868 -0.068 0.000 0.866 128 T HN 0.511 nan 8.240 nan 0.000 0.444 129 N N 1.040 119.666 118.700 -0.122 0.000 2.037 129 N HA -0.232 4.512 4.740 0.007 0.000 0.196 129 N C 1.717 177.145 175.510 -0.138 0.000 1.034 129 N CA 2.190 55.166 53.050 -0.123 0.000 0.861 129 N CB -0.267 38.164 38.487 -0.092 0.000 1.039 129 N HN 0.379 nan 8.380 nan 0.000 0.427 130 D N 0.033 120.353 120.400 -0.132 0.000 2.149 130 D HA -0.076 4.568 4.640 0.007 0.000 0.201 130 D C 2.328 178.501 176.300 -0.210 0.000 0.972 130 D CA 0.677 54.598 54.000 -0.132 0.000 0.835 130 D CB -0.040 40.699 40.800 -0.102 0.000 0.966 130 D HN 0.266 nan 8.370 nan 0.000 0.476 131 M N -0.317 119.109 119.600 -0.290 0.000 2.082 131 M HA -0.195 4.289 4.480 0.007 0.000 0.258 131 M C 1.593 177.415 176.300 -0.796 0.000 1.071 131 M CA 1.264 56.240 55.300 -0.540 0.000 1.103 131 M CB -0.131 32.173 32.600 -0.493 0.000 1.307 131 M HN 0.138 nan 8.290 nan 0.000 0.409 132 L N 0.637 121.535 121.223 -0.542 0.000 2.079 132 L HA -0.178 4.167 4.340 0.007 0.000 0.210 132 L C 2.228 179.005 176.870 -0.156 0.000 1.081 132 L CA 1.766 56.362 54.840 -0.407 0.000 0.752 132 L CB -1.003 40.910 42.059 -0.243 0.000 0.896 132 L HN 0.389 nan 8.230 nan 0.000 0.433 133 I N -1.079 119.420 120.570 -0.119 0.000 2.286 133 I HA -0.280 3.894 4.170 0.007 0.000 0.248 133 I C 2.506 178.640 176.117 0.028 0.000 1.115 133 I CA 1.092 62.384 61.300 -0.014 0.000 1.392 133 I CB -0.466 37.516 38.000 -0.029 0.000 1.065 133 I HN 0.205 nan 8.210 nan 0.000 0.418 134 A N 0.743 123.541 122.820 -0.037 0.000 1.898 134 A HA -0.145 4.180 4.320 0.007 0.000 0.216 134 A C 2.269 180.005 177.584 0.254 0.000 1.181 134 A CA 1.204 53.276 52.037 0.060 0.000 0.620 134 A CB -0.956 18.050 19.000 0.010 0.000 0.819 134 A HN 0.373 nan 8.150 nan 0.000 0.442 135 F N -0.072 119.913 119.950 0.057 0.000 2.095 135 F HA -0.212 4.318 4.527 0.005 0.000 0.298 135 F C 2.515 178.469 175.800 0.255 0.000 1.104 135 F CA 1.475 59.558 58.000 0.138 0.000 1.232 135 F CB -0.138 38.947 39.000 0.141 0.000 0.987 135 F HN 0.216 nan 8.300 nan 0.000 0.475 136 K N 0.999 121.683 120.400 0.474 0.000 2.097 136 K HA -0.189 4.135 4.320 0.007 0.000 0.206 136 K C 2.206 178.947 176.600 0.235 0.000 1.049 136 K CA 1.112 57.616 56.287 0.362 0.000 0.933 136 K CB -0.257 32.415 32.500 0.288 0.000 0.717 136 K HN 0.188 nan 8.250 nan 0.000 0.442 137 A N 0.490 123.420 122.820 0.184 0.000 1.917 137 A HA -0.207 4.117 4.320 0.007 0.000 0.219 137 A C 2.171 179.826 177.584 0.118 0.000 1.182 137 A CA 2.332 54.443 52.037 0.124 0.000 0.633 137 A CB -0.862 18.193 19.000 0.091 0.000 0.819 137 A HN 0.448 nan 8.150 nan 0.000 0.448 138 S N -0.742 115.042 115.700 0.140 0.000 2.371 138 S HA -0.068 4.406 4.470 0.007 0.000 0.224 138 S C 1.909 176.599 174.600 0.150 0.000 1.029 138 S CA 1.178 59.425 58.200 0.078 0.000 0.978 138 S CB -0.508 62.738 63.200 0.077 0.000 0.833 138 S HN 0.463 nan 8.310 nan 0.000 0.466 139 I N 1.734 122.483 120.570 0.299 0.000 2.179 139 I HA -0.179 3.995 4.170 0.007 0.000 0.242 139 I C 2.153 178.435 176.117 0.275 0.000 1.088 139 I CA 1.495 63.018 61.300 0.372 0.000 1.357 139 I CB -0.390 37.791 38.000 0.302 0.000 1.051 139 I HN 0.256 nan 8.210 nan 0.000 0.409 140 D N 0.728 121.250 120.400 0.204 0.000 2.123 140 D HA -0.230 4.415 4.640 0.007 0.000 0.196 140 D C 2.083 178.515 176.300 0.220 0.000 0.992 140 D CA 1.218 55.328 54.000 0.182 0.000 0.833 140 D CB -0.235 40.645 40.800 0.134 0.000 0.954 140 D HN 0.302 nan 8.370 nan 0.000 0.455 141 K N -0.093 120.413 120.400 0.178 0.000 2.097 141 K HA -0.152 4.173 4.320 0.007 0.000 0.205 141 K C 1.911 178.633 176.600 0.203 0.000 1.050 141 K CA 0.960 57.391 56.287 0.239 0.000 0.938 141 K CB 0.062 32.627 32.500 0.108 0.000 0.718 141 K HN 0.190 nan 8.250 nan 0.000 0.442 142 H N 0.547 119.784 119.070 0.277 0.000 2.423 142 H HA -0.053 4.506 4.556 0.005 0.000 0.297 142 H C 2.167 177.695 175.328 0.332 0.000 1.075 142 H CA 1.270 57.497 56.048 0.297 0.000 1.342 142 H CB -0.065 29.950 29.762 0.420 0.000 1.395 142 H HN 0.219 nan 8.280 nan 0.000 0.530 143 I N -0.146 120.663 120.570 0.398 0.000 2.113 143 I HA -0.302 3.872 4.170 0.007 0.000 0.238 143 I C 2.660 178.958 176.117 0.301 0.000 1.070 143 I CA 1.327 62.817 61.300 0.318 0.000 1.332 143 I CB -0.257 37.882 38.000 0.232 0.000 1.044 143 I HN 0.288 nan 8.210 nan 0.000 0.402 144 W N 1.669 123.047 121.300 0.130 0.000 2.304 144 W HA -0.307 4.356 4.660 0.005 0.000 0.315 144 W C 2.252 178.821 176.519 0.083 0.000 1.233 144 W CA 1.807 59.205 57.345 0.089 0.000 1.261 144 W CB -0.539 28.952 29.460 0.053 0.000 1.150 144 W HN 0.053 nan 8.180 nan 0.000 0.494 145 M N -0.985 118.302 119.600 -0.522 0.000 2.132 145 M HA -0.123 4.361 4.480 0.007 0.000 0.263 145 M C 2.156 178.190 176.300 -0.443 0.000 1.065 145 M CA 1.764 56.562 55.300 -0.836 0.000 1.122 145 M CB -0.858 31.264 32.600 -0.796 0.000 1.365 145 M HN -0.024 nan 8.290 nan 0.000 0.411 146 F N 0.383 120.298 119.950 -0.058 0.000 2.206 146 F HA -0.110 4.421 4.527 0.006 0.000 0.298 146 F C 2.492 178.355 175.800 0.104 0.000 1.090 146 F CA 0.817 58.838 58.000 0.036 0.000 1.323 146 F CB -0.240 38.771 39.000 0.019 0.000 1.028 146 F HN -0.051 nan 8.300 nan 0.000 0.492 147 K N 0.515 121.053 120.400 0.230 0.000 2.032 147 K HA -0.139 4.185 4.320 0.007 0.000 0.209 147 K C 2.310 178.980 176.600 0.116 0.000 1.048 147 K CA 1.304 57.694 56.287 0.172 0.000 0.927 147 K CB -0.917 31.684 32.500 0.169 0.000 0.712 147 K HN 0.249 nan 8.250 nan 0.000 0.441 148 A N 0.848 123.688 122.820 0.033 0.000 1.940 148 A HA -0.189 4.136 4.320 0.007 0.000 0.219 148 A C 2.078 179.674 177.584 0.020 0.000 1.176 148 A CA 1.382 53.416 52.037 -0.004 0.000 0.631 148 A CB -0.738 18.169 19.000 -0.155 0.000 0.814 148 A HN 0.349 nan 8.150 nan 0.000 0.446 149 F N 0.384 120.284 119.950 -0.083 0.000 2.171 149 F HA -0.046 4.486 4.527 0.008 0.000 0.300 149 F C 1.442 177.255 175.800 0.022 0.000 1.090 149 F CA 1.422 59.401 58.000 -0.035 0.000 1.293 149 F CB -0.138 38.851 39.000 -0.019 0.000 1.013 149 F HN 0.102 nan 8.300 nan 0.000 0.486 150 L N 0.420 121.705 121.223 0.102 0.000 2.693 150 L HA 0.184 4.528 4.340 0.007 0.000 0.242 150 L C 1.634 178.484 176.870 -0.033 0.000 1.157 150 L CA 0.551 55.399 54.840 0.013 0.000 0.929 150 L CB -1.179 40.963 42.059 0.138 0.000 1.103 150 L HN 0.464 nan 8.230 nan 0.000 0.430 151 G N 0.069 108.836 108.800 -0.056 0.000 2.187 151 G HA2 -0.287 3.677 3.960 0.007 0.000 0.261 151 G HA3 -0.287 3.677 3.960 0.007 0.000 0.261 151 G C 0.338 175.249 174.900 0.017 0.000 1.000 151 G CA 0.336 45.419 45.100 -0.028 0.000 0.718 151 G HN 0.391 nan 8.290 nan 0.000 0.519 152 K N -0.209 120.219 120.400 0.046 0.000 2.281 152 K HA 0.754 5.079 4.320 0.007 0.000 0.242 152 K C 0.464 177.122 176.600 0.097 0.000 0.971 152 K CA -0.205 56.121 56.287 0.065 0.000 0.834 152 K CB 2.066 34.607 32.500 0.069 0.000 1.181 152 K HN 0.412 nan 8.250 nan 0.000 0.435 153 A N 1.877 124.754 122.820 0.096 0.000 2.366 153 A HA 0.262 4.587 4.320 0.007 0.000 0.249 153 A C -1.748 175.919 177.584 0.139 0.000 1.084 153 A CA -1.051 51.059 52.037 0.122 0.000 0.794 153 A CB -0.169 18.884 19.000 0.088 0.000 1.034 153 A HN 0.405 nan 8.150 nan 0.000 0.491 154 P HA -0.084 nan 4.420 nan 0.000 0.216 154 P C 0.421 177.797 177.300 0.126 0.000 1.150 154 P CA 1.220 64.433 63.100 0.188 0.000 0.837 154 P CB 0.032 31.863 31.700 0.218 0.000 0.786 155 L N -1.636 119.642 121.223 0.093 0.000 3.062 155 L HA 0.281 4.625 4.340 0.007 0.000 0.255 155 L C 0.949 177.852 176.870 0.055 0.000 1.274 155 L CA -0.233 54.648 54.840 0.068 0.000 1.047 155 L CB -0.091 42.000 42.059 0.054 0.000 1.402 155 L HN -0.017 nan 8.230 nan 0.000 0.550 156 E N 0.000 120.237 120.200 0.061 0.000 2.725 156 E HA 0.000 4.354 4.350 0.007 0.000 0.291 156 E CA 0.000 56.430 56.400 0.050 0.000 0.976 156 E CB 0.000 29.732 29.700 0.054 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440