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 2eg4_1_B DATA FIRST_RESID 2 DATA SEQUENCE NLPEDAVLVD TRPRPAYEAG HLPGARHLDL SAPKLRLREE AELKALEGGL DATA SEQUENCE TELFQTLGLR SPVVLYDEGL TSRLCRTAFF LGLGGLEVQL WTEGWEPYAT DATA SEQUENCE EKEEPKPERT EVVAKLRRDW LLTADEAARH PLLLDVRSPE EFQGKVHPPC DATA SEQUENCE CPRGGRIPGS KNAPLELFLS PEGLLERLGL QPGQEVGVYX HSGARSAVAF DATA SEQUENCE FVLRSLGVRA RNYLGSMHEW LQEGLPTEP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.353 175.510 -0.262 0.000 1.280 2 N CA 0.000 52.910 53.050 -0.233 0.000 0.885 2 N CB 0.000 38.390 38.487 -0.162 0.000 1.341 3 L N 2.396 123.413 121.223 -0.342 0.000 2.745 3 L HA 0.119 4.454 4.340 -0.008 0.000 0.273 3 L C -1.701 175.074 176.870 -0.158 0.000 1.156 3 L CA -0.661 54.007 54.840 -0.287 0.000 0.982 3 L CB -0.515 41.365 42.059 -0.298 0.000 1.295 3 L HN -0.068 nan 8.230 nan 0.000 0.483 4 P HA 0.020 nan 4.420 nan 0.000 0.271 4 P C -0.423 176.844 177.300 -0.055 0.000 1.233 4 P CA -0.418 62.638 63.100 -0.074 0.000 0.789 4 P CB 0.450 32.115 31.700 -0.057 0.000 0.951 5 E N 1.997 122.174 120.200 -0.039 0.000 2.324 5 E HA -0.001 4.344 4.350 -0.008 0.000 0.271 5 E C -0.156 176.432 176.600 -0.020 0.000 1.028 5 E CA 0.415 56.799 56.400 -0.027 0.000 0.890 5 E CB -0.168 29.520 29.700 -0.021 0.000 1.004 5 E HN 0.431 nan 8.360 nan 0.000 0.431 6 D N 0.481 120.872 120.400 -0.014 0.000 2.716 6 D HA -0.172 4.463 4.640 -0.008 0.000 0.239 6 D C -0.357 175.939 176.300 -0.007 0.000 1.125 6 D CA 0.915 54.912 54.000 -0.006 0.000 0.681 6 D CB -1.267 39.530 40.800 -0.005 0.000 1.070 6 D HN 0.501 nan 8.370 nan 0.000 0.432 7 A N -0.002 122.813 122.820 -0.008 0.000 2.354 7 A HA 0.541 4.856 4.320 -0.008 0.000 0.269 7 A C 0.549 178.144 177.584 0.018 0.000 1.109 7 A CA -0.407 51.628 52.037 -0.004 0.000 0.800 7 A CB 1.135 20.126 19.000 -0.016 0.000 1.045 7 A HN 0.106 nan 8.150 nan 0.000 0.489 8 V N 3.745 123.668 119.914 0.016 0.000 2.383 8 V HA 0.262 4.378 4.120 -0.008 0.000 0.275 8 V C -0.328 175.801 176.094 0.058 0.000 1.036 8 V CA -0.318 62.000 62.300 0.029 0.000 0.889 8 V CB 0.677 32.498 31.823 -0.002 0.000 0.985 8 V HN 0.689 nan 8.190 nan 0.000 0.459 9 L N 5.865 127.152 121.223 0.107 0.000 2.334 9 L HA 0.598 4.933 4.340 -0.008 0.000 0.277 9 L C -0.093 176.843 176.870 0.109 0.000 1.075 9 L CA 0.047 54.994 54.840 0.178 0.000 0.804 9 L CB 1.613 43.849 42.059 0.296 0.000 1.174 9 L HN 0.386 nan 8.230 nan 0.000 0.438 10 V N 1.658 121.593 119.914 0.036 0.000 2.524 10 V HA 0.300 4.415 4.120 -0.008 0.000 0.297 10 V C -0.869 174.943 176.094 -0.470 0.000 1.035 10 V CA -0.754 61.456 62.300 -0.150 0.000 0.867 10 V CB 1.773 33.515 31.823 -0.136 0.000 1.004 10 V HN 0.657 nan 8.190 nan 0.000 0.426 11 D N 3.399 123.428 120.400 -0.618 0.000 2.313 11 D HA 0.215 4.851 4.640 -0.008 0.000 0.239 11 D C 1.073 176.947 176.300 -0.710 0.000 1.142 11 D CA -0.052 53.329 54.000 -1.030 0.000 0.847 11 D CB 2.020 42.508 40.800 -0.521 0.000 1.082 11 D HN 0.703 nan 8.370 nan 0.000 0.480 12 T N 0.815 114.987 114.554 -0.635 0.000 3.163 12 T HA 0.238 4.583 4.350 -0.008 0.000 0.252 12 T C 0.937 175.428 174.700 -0.349 0.000 1.056 12 T CA -0.358 61.467 62.100 -0.459 0.000 0.947 12 T CB 0.238 68.929 68.868 -0.294 0.000 1.016 12 T HN 0.171 nan 8.240 nan 0.000 0.554 13 R N 1.543 121.859 120.500 -0.307 0.000 2.583 13 R HA 0.446 4.781 4.340 -0.008 0.000 0.268 13 R C -2.604 173.708 176.300 0.020 0.000 1.101 13 R CA -2.105 53.938 56.100 -0.096 0.000 1.180 13 R CB -0.171 30.125 30.300 -0.007 0.000 1.128 13 R HN 0.146 nan 8.270 nan 0.000 0.568 14 P HA -0.028 nan 4.420 nan 0.000 0.269 14 P C -0.008 177.446 177.300 0.256 0.000 1.217 14 P CA 0.032 63.240 63.100 0.179 0.000 0.783 14 P CB 0.550 32.312 31.700 0.103 0.000 0.898 15 R N 3.706 124.294 120.500 0.147 0.000 2.103 15 R HA -0.155 4.181 4.340 -0.008 0.000 0.242 15 R C -0.896 175.456 176.300 0.087 0.000 1.142 15 R CA 2.343 58.401 56.100 -0.070 0.000 0.960 15 R CB -1.775 28.398 30.300 -0.213 0.000 0.858 15 R HN 0.418 nan 8.270 nan 0.000 0.439 16 P HA -0.120 nan 4.420 nan 0.000 0.216 16 P C 0.674 178.047 177.300 0.122 0.000 1.150 16 P CA 2.064 65.215 63.100 0.085 0.000 0.837 16 P CB -0.040 31.698 31.700 0.065 0.000 0.786 17 A N -1.698 121.215 122.820 0.157 0.000 1.897 17 A HA -0.196 4.120 4.320 -0.008 0.000 0.215 17 A C 2.253 179.985 177.584 0.247 0.000 1.181 17 A CA 1.161 53.308 52.037 0.184 0.000 0.620 17 A CB -1.840 17.273 19.000 0.189 0.000 0.821 17 A HN 0.138 nan 8.150 nan 0.000 0.443 18 Y N 1.195 121.584 120.300 0.148 0.000 2.181 18 Y HA -0.208 4.338 4.550 -0.007 0.000 0.288 18 Y C 2.222 178.279 175.900 0.262 0.000 1.146 18 Y CA 2.251 60.465 58.100 0.189 0.000 1.164 18 Y CB -0.215 38.321 38.460 0.127 0.000 0.982 18 Y HN 0.481 nan 8.280 nan 0.000 0.515 19 E N -0.287 120.026 120.200 0.188 0.000 2.150 19 E HA -0.146 4.199 4.350 -0.008 0.000 0.193 19 E C 2.263 178.894 176.600 0.053 0.000 0.985 19 E CA 0.815 57.270 56.400 0.091 0.000 0.814 19 E CB -0.290 29.463 29.700 0.089 0.000 0.752 19 E HN 0.549 nan 8.360 nan 0.000 0.466 20 A N 1.129 123.994 122.820 0.074 0.000 2.119 20 A HA 0.144 4.460 4.320 -0.008 0.000 0.217 20 A C 1.135 178.733 177.584 0.024 0.000 1.153 20 A CA 1.136 53.202 52.037 0.049 0.000 0.692 20 A CB 0.119 19.160 19.000 0.068 0.000 0.799 20 A HN 0.267 nan 8.150 nan 0.000 0.458 21 G N -0.286 108.532 108.800 0.030 0.000 1.980 21 G HA2 0.434 4.389 3.960 -0.008 0.000 0.198 21 G HA3 0.434 4.389 3.960 -0.008 0.000 0.198 21 G C -0.842 174.096 174.900 0.064 0.000 1.587 21 G CA -0.219 44.860 45.100 -0.034 0.000 0.975 21 G HN 0.828 nan 8.290 nan 0.000 0.682 22 H N 1.141 120.194 119.070 -0.028 0.000 2.864 22 H HA 0.790 5.341 4.556 -0.007 0.000 0.354 22 H C -0.861 174.533 175.328 0.110 0.000 1.208 22 H CA -1.120 54.979 56.048 0.084 0.000 1.191 22 H CB 1.520 31.233 29.762 -0.083 0.000 1.889 22 H HN 0.327 nan 8.280 nan 0.000 0.574 23 L N 1.686 123.105 121.223 0.327 0.000 2.416 23 L HA 0.191 4.526 4.340 -0.008 0.000 0.272 23 L C -2.120 174.888 176.870 0.230 0.000 1.161 23 L CA -1.420 53.529 54.840 0.181 0.000 0.845 23 L CB -0.105 41.981 42.059 0.044 0.000 1.119 23 L HN 0.486 nan 8.230 nan 0.000 0.464 24 P HA 0.047 nan 4.420 nan 0.000 0.256 24 P C 0.737 178.139 177.300 0.171 0.000 1.173 24 P CA 1.198 64.365 63.100 0.112 0.000 0.768 24 P CB 0.347 32.097 31.700 0.082 0.000 0.758 25 G N 2.500 111.423 108.800 0.205 0.000 2.179 25 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.260 25 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.260 25 G C 0.432 175.465 174.900 0.222 0.000 0.977 25 G CA -0.039 45.174 45.100 0.187 0.000 0.641 25 G HN 0.841 nan 8.290 nan 0.000 0.533 26 A N -0.063 122.952 122.820 0.325 0.000 2.401 26 A HA 0.774 5.089 4.320 -0.008 0.000 0.259 26 A C 0.687 178.426 177.584 0.259 0.000 1.103 26 A CA 0.202 52.432 52.037 0.321 0.000 0.789 26 A CB 0.356 19.656 19.000 0.500 0.000 1.035 26 A HN 0.517 nan 8.150 nan 0.000 0.491 27 R N 0.980 121.549 120.500 0.115 0.000 2.532 27 R HA 0.403 4.738 4.340 -0.008 0.000 0.272 27 R C 0.101 176.266 176.300 -0.225 0.000 1.032 27 R CA -0.404 55.693 56.100 -0.004 0.000 1.089 27 R CB 0.584 30.868 30.300 -0.027 0.000 1.098 27 R HN 0.820 nan 8.270 nan 0.000 0.526 28 H N 2.262 120.958 119.070 -0.624 0.000 2.467 28 H HA 0.564 5.115 4.556 -0.009 0.000 0.326 28 H C -1.485 173.585 175.328 -0.431 0.000 1.094 28 H CA -0.665 54.883 56.048 -0.833 0.000 1.253 28 H CB 1.139 30.015 29.762 -1.476 0.000 1.439 28 H HN 0.299 nan 8.280 nan 0.000 0.479 29 L N 5.477 126.263 121.223 -0.728 0.000 2.611 29 L HA 0.292 4.627 4.340 -0.008 0.000 0.260 29 L C -1.942 174.680 176.870 -0.413 0.000 0.924 29 L CA -0.377 54.219 54.840 -0.408 0.000 0.901 29 L CB 2.122 44.055 42.059 -0.211 0.000 1.369 29 L HN 0.700 nan 8.230 nan 0.000 0.415 30 D N 5.016 125.260 120.400 -0.259 0.000 2.386 30 D HA 0.297 4.932 4.640 -0.008 0.000 0.247 30 D C -0.788 175.466 176.300 -0.077 0.000 1.336 30 D CA -0.143 53.758 54.000 -0.164 0.000 0.976 30 D CB 1.199 41.904 40.800 -0.158 0.000 1.257 30 D HN 0.649 nan 8.370 nan 0.000 0.570 31 L N 3.029 124.232 121.223 -0.032 0.000 2.934 31 L HA 0.119 4.455 4.340 -0.008 0.000 0.233 31 L C 1.916 178.805 176.870 0.031 0.000 1.358 31 L CA -0.196 54.618 54.840 -0.043 0.000 1.233 31 L CB 0.119 42.135 42.059 -0.073 0.000 1.594 31 L HN 0.230 nan 8.230 nan 0.000 0.439 32 S N 1.402 117.110 115.700 0.014 0.000 2.406 32 S HA -0.195 4.270 4.470 -0.008 0.000 0.211 32 S C 2.192 176.811 174.600 0.031 0.000 1.045 32 S CA 1.617 59.838 58.200 0.034 0.000 1.058 32 S CB 0.056 63.264 63.200 0.013 0.000 1.044 32 S HN 0.572 nan 8.310 nan 0.000 0.413 33 A N 2.192 125.013 122.820 0.001 0.000 1.892 33 A HA 0.034 4.349 4.320 -0.008 0.000 0.218 33 A C -1.191 176.381 177.584 -0.019 0.000 1.188 33 A CA 1.026 53.057 52.037 -0.010 0.000 0.631 33 A CB -2.343 16.645 19.000 -0.021 0.000 0.822 33 A HN 0.556 nan 8.150 nan 0.000 0.447 34 P HA -0.091 nan 4.420 nan 0.000 0.240 34 P C -0.527 176.776 177.300 0.005 0.000 1.079 34 P CA 0.999 64.068 63.100 -0.052 0.000 0.839 34 P CB -0.204 31.401 31.700 -0.158 0.000 0.750 35 K N 3.524 123.914 120.400 -0.018 0.000 2.234 35 K HA 0.385 4.700 4.320 -0.008 0.000 0.277 35 K C 0.025 176.640 176.600 0.024 0.000 1.038 35 K CA -0.564 55.710 56.287 -0.021 0.000 0.888 35 K CB 0.819 33.266 32.500 -0.090 0.000 1.091 35 K HN 0.374 nan 8.250 nan 0.000 0.467 36 L N 2.728 123.984 121.223 0.055 0.000 2.331 36 L HA 0.516 4.851 4.340 -0.008 0.000 0.275 36 L C -0.109 176.805 176.870 0.073 0.000 1.022 36 L CA -1.089 53.796 54.840 0.076 0.000 0.812 36 L CB 1.482 43.618 42.059 0.129 0.000 1.257 36 L HN 0.404 nan 8.230 nan 0.000 0.435 37 R N 2.991 123.533 120.500 0.070 0.000 2.320 37 R HA 0.525 4.861 4.340 -0.008 0.000 0.319 37 R C -1.613 174.729 176.300 0.071 0.000 0.969 37 R CA -0.168 55.973 56.100 0.068 0.000 0.857 37 R CB 0.361 30.691 30.300 0.050 0.000 1.160 37 R HN 0.590 nan 8.270 nan 0.000 0.491 38 L N 5.811 127.090 121.223 0.093 0.000 2.502 38 L HA 0.498 4.833 4.340 -0.008 0.000 0.247 38 L C 0.957 177.875 176.870 0.080 0.000 1.180 38 L CA -0.306 54.587 54.840 0.089 0.000 0.956 38 L CB 1.080 43.208 42.059 0.115 0.000 1.282 38 L HN 0.673 nan 8.230 nan 0.000 0.470 39 R N 0.404 120.934 120.500 0.050 0.000 2.342 39 R HA 0.258 4.593 4.340 -0.008 0.000 0.204 39 R C 0.099 176.410 176.300 0.018 0.000 0.882 39 R CA 0.099 56.217 56.100 0.031 0.000 1.041 39 R CB 0.936 31.243 30.300 0.012 0.000 1.188 39 R HN 0.471 nan 8.270 nan 0.000 0.598 40 E N 0.135 120.346 120.200 0.017 0.000 2.221 40 E HA 0.036 4.381 4.350 -0.008 0.000 0.268 40 E C -0.346 176.261 176.600 0.013 0.000 0.933 40 E CA -0.402 56.004 56.400 0.010 0.000 0.809 40 E CB 2.026 31.729 29.700 0.004 0.000 1.190 40 E HN -0.028 nan 8.360 nan 0.000 0.406 41 E N 2.017 122.222 120.200 0.008 0.000 2.097 41 E HA -0.248 4.097 4.350 -0.008 0.000 0.196 41 E C 1.691 178.294 176.600 0.005 0.000 1.000 41 E CA 2.096 58.501 56.400 0.007 0.000 0.804 41 E CB -0.206 29.495 29.700 0.003 0.000 0.740 41 E HN 0.622 nan 8.360 nan 0.000 0.454 42 A N 0.392 123.213 122.820 0.002 0.000 1.978 42 A HA -0.232 4.084 4.320 -0.008 0.000 0.220 42 A C 1.993 179.578 177.584 0.002 0.000 1.170 42 A CA 1.846 53.883 52.037 -0.000 0.000 0.636 42 A CB -0.527 18.472 19.000 -0.002 0.000 0.810 42 A HN 0.402 nan 8.150 nan 0.000 0.448 43 E N -0.445 119.761 120.200 0.010 0.000 2.112 43 E HA -0.010 4.335 4.350 -0.008 0.000 0.190 43 E C 1.841 178.455 176.600 0.023 0.000 0.979 43 E CA 0.750 57.160 56.400 0.017 0.000 0.814 43 E CB -0.191 29.525 29.700 0.027 0.000 0.762 43 E HN 0.616 nan 8.360 nan 0.000 0.460 44 L N 0.930 122.167 121.223 0.024 0.000 2.109 44 L HA -0.130 4.205 4.340 -0.008 0.000 0.207 44 L C 2.297 179.172 176.870 0.008 0.000 1.086 44 L CA 0.720 55.575 54.840 0.026 0.000 0.760 44 L CB -0.187 41.888 42.059 0.027 0.000 0.910 44 L HN -0.030 nan 8.230 nan 0.000 0.437 45 K N 0.376 120.776 120.400 -0.000 0.000 2.025 45 K HA -0.067 4.248 4.320 -0.008 0.000 0.207 45 K C 2.231 178.818 176.600 -0.021 0.000 1.049 45 K CA 1.512 57.791 56.287 -0.013 0.000 0.933 45 K CB -0.653 31.840 32.500 -0.013 0.000 0.714 45 K HN 0.246 nan 8.250 nan 0.000 0.438 46 A N 1.527 124.338 122.820 -0.015 0.000 1.908 46 A HA -0.171 4.144 4.320 -0.008 0.000 0.218 46 A C 2.233 179.798 177.584 -0.030 0.000 1.181 46 A CA 1.512 53.535 52.037 -0.023 0.000 0.627 46 A CB -0.632 18.359 19.000 -0.015 0.000 0.818 46 A HN 0.241 nan 8.150 nan 0.000 0.445 47 L N 0.097 121.314 121.223 -0.010 0.000 2.017 47 L HA -0.157 4.179 4.340 -0.008 0.000 0.208 47 L C 2.283 179.129 176.870 -0.041 0.000 1.073 47 L CA 2.796 57.636 54.840 -0.002 0.000 0.745 47 L CB -0.765 41.328 42.059 0.058 0.000 0.894 47 L HN 0.606 nan 8.230 nan 0.000 0.432 48 E N -0.928 119.245 120.200 -0.044 0.000 2.085 48 E HA -0.194 4.152 4.350 -0.008 0.000 0.194 48 E C 2.055 178.579 176.600 -0.128 0.000 0.994 48 E CA 1.146 57.496 56.400 -0.083 0.000 0.801 48 E CB -0.475 29.190 29.700 -0.059 0.000 0.743 48 E HN 0.636 nan 8.360 nan 0.000 0.453 49 G N 0.006 108.747 108.800 -0.097 0.000 2.422 49 G HA2 -0.193 3.762 3.960 -0.008 0.000 0.218 49 G HA3 -0.193 3.762 3.960 -0.008 0.000 0.218 49 G C 1.511 176.329 174.900 -0.138 0.000 1.140 49 G CA 0.607 45.644 45.100 -0.105 0.000 0.775 49 G HN 0.414 nan 8.290 nan 0.000 0.545 50 G N 0.656 109.377 108.800 -0.132 0.000 2.422 50 G HA2 -0.069 3.886 3.960 -0.008 0.000 0.218 50 G HA3 -0.069 3.886 3.960 -0.008 0.000 0.218 50 G C 1.750 176.508 174.900 -0.237 0.000 1.140 50 G CA 0.462 45.472 45.100 -0.149 0.000 0.775 50 G HN 0.421 nan 8.290 nan 0.000 0.545 51 L N 0.254 121.283 121.223 -0.324 0.000 2.072 51 L HA -0.040 4.295 4.340 -0.008 0.000 0.205 51 L C 3.168 179.459 176.870 -0.966 0.000 1.079 51 L CA 1.297 55.747 54.840 -0.650 0.000 0.752 51 L CB -0.640 41.048 42.059 -0.618 0.000 0.906 51 L HN 0.137 nan 8.230 nan 0.000 0.436 52 T N -0.456 113.749 114.554 -0.581 0.000 2.684 52 T HA -0.231 4.115 4.350 -0.008 0.000 0.267 52 T C 1.710 176.263 174.700 -0.246 0.000 1.036 52 T CA 1.611 63.479 62.100 -0.387 0.000 1.148 52 T CB -0.177 68.575 68.868 -0.193 0.000 0.863 52 T HN 0.395 nan 8.240 nan 0.000 0.436 53 E N 0.380 120.461 120.200 -0.198 0.000 2.077 53 E HA -0.105 4.241 4.350 -0.008 0.000 0.193 53 E C 2.177 178.728 176.600 -0.081 0.000 0.989 53 E CA 0.833 57.168 56.400 -0.109 0.000 0.800 53 E CB -0.265 29.378 29.700 -0.095 0.000 0.746 53 E HN 0.227 nan 8.360 nan 0.000 0.452 54 L N 0.682 121.827 121.223 -0.130 0.000 2.012 54 L HA -0.185 4.151 4.340 -0.008 0.000 0.210 54 L C 2.002 178.975 176.870 0.171 0.000 1.073 54 L CA 1.716 56.547 54.840 -0.015 0.000 0.748 54 L CB -0.507 41.533 42.059 -0.033 0.000 0.891 54 L HN 0.017 nan 8.230 nan 0.000 0.431 55 F N 0.220 120.154 119.950 -0.026 0.000 2.095 55 F HA -0.213 4.311 4.527 -0.005 0.000 0.298 55 F C 2.667 178.457 175.800 -0.017 0.000 1.104 55 F CA 1.405 59.392 58.000 -0.021 0.000 1.232 55 F CB -1.580 37.407 39.000 -0.021 0.000 0.987 55 F HN 0.279 nan 8.300 nan 0.000 0.475 56 Q N -0.509 119.395 119.800 0.174 0.000 2.096 56 Q HA -0.164 4.172 4.340 -0.008 0.000 0.204 56 Q C 2.090 178.127 176.000 0.062 0.000 0.982 56 Q CA 2.188 58.045 55.803 0.089 0.000 0.850 56 Q CB -0.732 28.033 28.738 0.044 0.000 0.901 56 Q HN 0.362 nan 8.270 nan 0.000 0.422 57 T N 1.572 116.157 114.554 0.051 0.000 2.737 57 T HA -0.061 4.284 4.350 -0.008 0.000 0.265 57 T C 1.666 176.388 174.700 0.037 0.000 1.038 57 T CA 0.827 62.946 62.100 0.032 0.000 1.144 57 T CB -0.090 68.788 68.868 0.016 0.000 0.866 57 T HN 0.176 nan 8.240 nan 0.000 0.434 58 L N 0.830 122.084 121.223 0.052 0.000 2.627 58 L HA 0.231 4.566 4.340 -0.008 0.000 0.233 58 L C 1.529 178.421 176.870 0.037 0.000 1.144 58 L CA -0.047 54.816 54.840 0.038 0.000 0.892 58 L CB -0.749 41.331 42.059 0.036 0.000 1.039 58 L HN 0.454 nan 8.230 nan 0.000 0.442 59 G N 1.291 110.118 108.800 0.045 0.000 2.338 59 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.296 59 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.296 59 G C -0.010 174.904 174.900 0.022 0.000 1.040 59 G CA 0.043 45.165 45.100 0.036 0.000 1.004 59 G HN 0.273 nan 8.290 nan 0.000 0.509 60 L N -0.662 120.574 121.223 0.021 0.000 2.360 60 L HA 0.905 5.240 4.340 -0.008 0.000 0.271 60 L C 0.859 177.692 176.870 -0.062 0.000 1.057 60 L CA -0.966 53.846 54.840 -0.046 0.000 0.803 60 L CB 1.586 43.568 42.059 -0.129 0.000 1.207 60 L HN 0.665 nan 8.230 nan 0.000 0.445 61 R N -0.060 120.381 120.500 -0.098 0.000 2.687 61 R HA 0.376 4.711 4.340 -0.008 0.000 0.265 61 R C -1.504 174.742 176.300 -0.090 0.000 1.048 61 R CA -0.760 55.290 56.100 -0.082 0.000 0.884 61 R CB 0.865 31.146 30.300 -0.031 0.000 1.258 61 R HN 0.406 nan 8.270 nan 0.000 0.469 62 S N 2.749 118.398 115.700 -0.085 0.000 2.562 62 S HA 0.261 4.727 4.470 -0.008 0.000 0.281 62 S C -1.861 172.715 174.600 -0.040 0.000 1.333 62 S CA -0.566 57.594 58.200 -0.067 0.000 1.052 62 S CB 0.387 63.555 63.200 -0.054 0.000 0.884 62 S HN 0.500 nan 8.310 nan 0.000 0.506 63 P HA 0.429 nan 4.420 nan 0.000 0.292 63 P C -1.278 176.001 177.300 -0.036 0.000 1.283 63 P CA -0.551 62.529 63.100 -0.033 0.000 0.835 63 P CB 1.026 32.712 31.700 -0.023 0.000 1.017 64 V N 3.289 123.178 119.914 -0.040 0.000 2.459 64 V HA 0.306 4.421 4.120 -0.008 0.000 0.295 64 V C 0.178 176.272 176.094 -0.000 0.000 1.029 64 V CA -0.691 61.589 62.300 -0.034 0.000 0.874 64 V CB 2.082 33.858 31.823 -0.080 0.000 0.985 64 V HN 0.292 nan 8.190 nan 0.000 0.438 65 V N 6.366 126.302 119.914 0.036 0.000 2.378 65 V HA 0.479 4.594 4.120 -0.008 0.000 0.288 65 V C -0.481 175.694 176.094 0.133 0.000 1.016 65 V CA -0.477 61.874 62.300 0.085 0.000 0.840 65 V CB 1.475 33.363 31.823 0.109 0.000 0.994 65 V HN 0.625 nan 8.190 nan 0.000 0.431 66 L N 6.589 127.864 121.223 0.087 0.000 2.309 66 L HA 0.653 4.988 4.340 -0.008 0.000 0.282 66 L C -0.444 176.471 176.870 0.074 0.000 1.036 66 L CA -0.264 54.582 54.840 0.010 0.000 0.806 66 L CB 1.088 43.106 42.059 -0.068 0.000 1.220 66 L HN 0.724 nan 8.230 nan 0.000 0.429 67 Y N -0.535 119.662 120.300 -0.172 0.000 2.576 67 Y HA 0.926 5.472 4.550 -0.007 0.000 0.346 67 Y C -0.994 174.589 175.900 -0.529 0.000 1.018 67 Y CA -1.055 56.814 58.100 -0.386 0.000 1.050 67 Y CB 1.933 39.939 38.460 -0.758 0.000 1.280 67 Y HN 0.560 nan 8.280 nan 0.000 0.474 68 D N 0.123 120.327 120.400 -0.327 0.000 2.779 68 D HA 0.153 4.789 4.640 -0.008 0.000 0.331 68 D C -1.627 174.827 176.300 0.256 0.000 1.331 68 D CA -0.519 53.370 54.000 -0.185 0.000 0.866 68 D CB 2.174 42.920 40.800 -0.089 0.000 1.409 68 D HN 0.659 nan 8.370 nan 0.000 0.486 69 E N 0.521 120.922 120.200 0.335 0.000 1.998 69 E HA 0.542 4.887 4.350 -0.008 0.000 0.257 69 E C 0.000 176.739 176.600 0.232 0.000 1.038 69 E CA 0.294 56.951 56.400 0.427 0.000 0.869 69 E CB -0.239 29.672 29.700 0.352 0.000 1.135 69 E HN 0.758 nan 8.360 nan 0.000 0.430 70 G N 2.350 111.288 108.800 0.230 0.000 2.663 70 G HA2 -0.216 3.740 3.960 -0.008 0.000 0.686 70 G HA3 -0.216 3.740 3.960 -0.008 0.000 0.686 70 G C -1.078 173.900 174.900 0.130 0.000 1.288 70 G CA -0.549 44.642 45.100 0.152 0.000 0.836 70 G HN 0.515 nan 8.290 nan 0.000 0.584 71 L N 2.164 123.451 121.223 0.108 0.000 2.415 71 L HA 0.519 4.854 4.340 -0.008 0.000 0.269 71 L C 1.565 178.481 176.870 0.076 0.000 1.244 71 L CA 0.590 55.484 54.840 0.090 0.000 1.113 71 L CB -0.681 41.435 42.059 0.095 0.000 1.352 71 L HN 1.039 nan 8.230 nan 0.000 0.433 72 T N -0.692 113.900 114.554 0.063 0.000 2.899 72 T HA 0.270 4.615 4.350 -0.008 0.000 0.284 72 T C 1.332 176.060 174.700 0.047 0.000 1.004 72 T CA -0.232 61.898 62.100 0.051 0.000 1.043 72 T CB 1.289 70.181 68.868 0.039 0.000 1.013 72 T HN 0.428 nan 8.240 nan 0.000 0.518 73 S N 0.900 116.625 115.700 0.042 0.000 2.368 73 S HA -0.142 4.324 4.470 -0.008 0.000 0.225 73 S C 2.271 176.899 174.600 0.047 0.000 1.030 73 S CA 1.300 59.525 58.200 0.041 0.000 0.999 73 S CB -0.442 62.775 63.200 0.028 0.000 0.844 73 S HN 0.864 nan 8.310 nan 0.000 0.459 74 R N 1.248 121.766 120.500 0.030 0.000 2.081 74 R HA -0.039 4.297 4.340 -0.008 0.000 0.235 74 R C 2.284 178.592 176.300 0.015 0.000 1.131 74 R CA 1.380 57.492 56.100 0.019 0.000 0.960 74 R CB -0.948 29.344 30.300 -0.014 0.000 0.856 74 R HN 0.382 nan 8.270 nan 0.000 0.436 75 L N 1.570 122.790 121.223 -0.005 0.000 2.012 75 L HA -0.136 4.200 4.340 -0.008 0.000 0.210 75 L C 2.190 179.072 176.870 0.020 0.000 1.073 75 L CA 1.650 56.473 54.840 -0.029 0.000 0.748 75 L CB -0.580 41.456 42.059 -0.038 0.000 0.891 75 L HN 0.345 nan 8.230 nan 0.000 0.431 76 C N 0.192 119.536 119.300 0.074 0.000 2.466 76 C HA -0.064 4.392 4.460 -0.008 0.000 0.278 76 C C 2.798 177.992 174.990 0.340 0.000 1.288 76 C CA 0.828 59.968 59.018 0.202 0.000 1.722 76 C CB -1.123 26.781 27.740 0.273 0.000 2.017 76 C HN 0.661 nan 8.230 nan 0.000 0.488 77 R N 1.104 121.733 120.500 0.214 0.000 2.120 77 R HA -0.100 4.235 4.340 -0.008 0.000 0.234 77 R C 1.666 178.199 176.300 0.388 0.000 1.123 77 R CA 2.013 58.251 56.100 0.229 0.000 0.975 77 R CB -1.181 29.216 30.300 0.161 0.000 0.866 77 R HN 0.383 nan 8.270 nan 0.000 0.446 78 T N 1.212 115.943 114.554 0.294 0.000 2.737 78 T HA -0.004 4.342 4.350 -0.008 0.000 0.265 78 T C 2.116 176.996 174.700 0.300 0.000 1.038 78 T CA 1.406 63.675 62.100 0.282 0.000 1.144 78 T CB -0.244 68.677 68.868 0.089 0.000 0.866 78 T HN 0.485 nan 8.240 nan 0.000 0.434 79 A N 0.897 123.867 122.820 0.250 0.000 1.972 79 A HA -0.008 4.308 4.320 -0.008 0.000 0.219 79 A C 1.985 179.895 177.584 0.543 0.000 1.169 79 A CA 1.145 53.336 52.037 0.258 0.000 0.635 79 A CB -0.952 18.037 19.000 -0.018 0.000 0.810 79 A HN 0.478 nan 8.150 nan 0.000 0.446 80 F N -0.488 119.767 119.950 0.508 0.000 2.134 80 F HA -0.149 4.373 4.527 -0.009 0.000 0.299 80 F C 1.841 177.744 175.800 0.172 0.000 1.097 80 F CA 1.643 59.849 58.000 0.344 0.000 1.264 80 F CB -0.330 38.620 39.000 -0.084 0.000 1.001 80 F HN 0.227 nan 8.300 nan 0.000 0.479 81 F N -0.181 119.924 119.950 0.258 0.000 2.113 81 F HA -0.175 4.350 4.527 -0.004 0.000 0.297 81 F C 2.052 177.919 175.800 0.112 0.000 1.103 81 F CA 1.146 59.224 58.000 0.130 0.000 1.248 81 F CB -1.006 38.097 39.000 0.173 0.000 0.999 81 F HN -0.082 nan 8.300 nan 0.000 0.475 82 L N -0.108 121.307 121.223 0.320 0.000 2.017 82 L HA -0.132 4.203 4.340 -0.008 0.000 0.208 82 L C 2.778 179.643 176.870 -0.009 0.000 1.073 82 L CA 2.080 57.008 54.840 0.147 0.000 0.745 82 L CB -1.744 40.303 42.059 -0.020 0.000 0.894 82 L HN 0.182 nan 8.230 nan 0.000 0.432 83 G N -0.963 107.828 108.800 -0.014 0.000 2.422 83 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.218 83 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.218 83 G C 1.643 175.996 174.900 -0.911 0.000 1.146 83 G CA 0.729 45.614 45.100 -0.359 0.000 0.769 83 G HN 0.312 nan 8.290 nan 0.000 0.547 84 L N 1.563 122.381 121.223 -0.674 0.000 2.131 84 L HA 0.140 4.475 4.340 -0.008 0.000 0.210 84 L C 2.557 179.230 176.870 -0.329 0.000 1.092 84 L CA 1.986 56.442 54.840 -0.641 0.000 0.759 84 L CB -0.646 41.103 42.059 -0.516 0.000 0.903 84 L HN 0.135 nan 8.230 nan 0.000 0.435 85 G N -1.976 106.789 108.800 -0.058 0.000 2.848 85 G HA2 0.288 4.244 3.960 -0.008 0.000 0.208 85 G HA3 0.288 4.244 3.960 -0.008 0.000 0.208 85 G C 1.175 176.135 174.900 0.100 0.000 1.152 85 G CA 0.433 45.615 45.100 0.138 0.000 0.789 85 G HN 0.830 nan 8.290 nan 0.000 0.531 86 G N -0.818 107.904 108.800 -0.131 0.000 2.201 86 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.212 86 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.212 86 G C 0.382 175.195 174.900 -0.144 0.000 0.994 86 G CA -0.077 44.930 45.100 -0.154 0.000 0.644 86 G HN 0.391 nan 8.290 nan 0.000 0.508 87 L N 1.289 122.404 121.223 -0.180 0.000 2.439 87 L HA 0.410 4.746 4.340 -0.008 0.000 0.269 87 L C 0.273 177.066 176.870 -0.127 0.000 1.179 87 L CA -0.522 54.189 54.840 -0.215 0.000 0.828 87 L CB 0.553 42.362 42.059 -0.417 0.000 1.106 87 L HN 0.028 nan 8.230 nan 0.000 0.467 88 E N 2.779 122.935 120.200 -0.073 0.000 2.152 88 E HA 0.295 4.640 4.350 -0.008 0.000 0.285 88 E C -0.499 176.112 176.600 0.019 0.000 1.043 88 E CA -0.173 56.230 56.400 0.005 0.000 0.839 88 E CB 1.493 31.197 29.700 0.006 0.000 1.069 88 E HN 0.364 nan 8.360 nan 0.000 0.399 89 V N 0.612 120.586 119.914 0.100 0.000 3.019 89 V HA 0.689 4.805 4.120 -0.008 0.000 0.317 89 V C -0.397 175.751 176.094 0.089 0.000 1.094 89 V CA -0.913 61.440 62.300 0.089 0.000 1.000 89 V CB 2.163 34.070 31.823 0.140 0.000 1.060 89 V HN 0.600 nan 8.190 nan 0.000 0.443 90 Q N 1.140 120.958 119.800 0.030 0.000 2.353 90 Q HA 0.623 4.958 4.340 -0.008 0.000 0.275 90 Q C -2.131 173.863 176.000 -0.011 0.000 1.029 90 Q CA -0.768 55.038 55.803 0.006 0.000 0.848 90 Q CB 2.572 31.308 28.738 -0.002 0.000 1.390 90 Q HN 0.920 nan 8.270 nan 0.000 0.401 91 L N 2.385 123.589 121.223 -0.032 0.000 2.309 91 L HA 0.552 4.887 4.340 -0.008 0.000 0.282 91 L C -0.956 176.029 176.870 0.192 0.000 1.036 91 L CA -0.669 54.180 54.840 0.014 0.000 0.806 91 L CB 1.068 43.068 42.059 -0.099 0.000 1.220 91 L HN 0.650 nan 8.230 nan 0.000 0.429 92 W N 3.204 124.537 121.300 0.054 0.000 2.517 92 W HA 0.324 4.979 4.660 -0.008 0.000 0.301 92 W C 0.668 177.339 176.519 0.254 0.000 1.002 92 W CA -1.330 56.107 57.345 0.152 0.000 1.415 92 W CB 1.307 30.868 29.460 0.168 0.000 1.275 92 W HN 0.617 nan 8.180 nan 0.000 0.413 93 T N 0.060 114.900 114.554 0.476 0.000 3.107 93 T HA 0.243 4.589 4.350 -0.008 0.000 0.249 93 T C -0.245 174.692 174.700 0.395 0.000 1.096 93 T CA 0.616 62.941 62.100 0.375 0.000 1.012 93 T CB 0.306 69.318 68.868 0.240 0.000 0.977 93 T HN 0.316 nan 8.240 nan 0.000 0.527 94 E N -1.359 119.042 120.200 0.334 0.000 2.401 94 E HA 0.519 4.864 4.350 -0.008 0.000 0.283 94 E C 0.328 176.931 176.600 0.005 0.000 1.053 94 E CA -0.495 55.907 56.400 0.004 0.000 0.842 94 E CB 0.736 30.460 29.700 0.039 0.000 1.222 94 E HN 0.332 nan 8.360 nan 0.000 0.429 95 G N 0.699 109.320 108.800 -0.298 0.000 2.231 95 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.206 95 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.206 95 G C 0.603 175.447 174.900 -0.094 0.000 0.996 95 G CA 0.171 45.283 45.100 0.020 0.000 0.645 95 G HN 0.787 nan 8.290 nan 0.000 0.498 96 W N 0.861 121.733 121.300 -0.713 0.000 2.576 96 W HA 0.324 4.980 4.660 -0.006 0.000 0.275 96 W C 1.368 177.674 176.519 -0.356 0.000 1.241 96 W CA 1.021 57.767 57.345 -0.998 0.000 1.328 96 W CB -0.618 27.680 29.460 -1.936 0.000 1.092 96 W HN 0.284 nan 8.180 nan 0.000 0.586 97 E N 1.861 121.327 120.200 -1.223 0.000 2.113 97 E HA -0.235 4.111 4.350 -0.008 0.000 0.210 97 E C -0.558 175.830 176.600 -0.354 0.000 1.040 97 E CA 3.055 58.906 56.400 -0.915 0.000 0.847 97 E CB -1.936 27.185 29.700 -0.965 0.000 0.755 97 E HN 0.197 nan 8.360 nan 0.000 0.459 98 P HA -0.152 nan 4.420 nan 0.000 0.223 98 P C 0.300 177.328 177.300 -0.454 0.000 1.144 98 P CA 1.170 64.032 63.100 -0.395 0.000 0.783 98 P CB -0.006 31.402 31.700 -0.486 0.000 0.771 99 Y N -1.537 118.718 120.300 -0.075 0.000 2.478 99 Y HA 0.349 4.894 4.550 -0.008 0.000 0.261 99 Y C 1.561 177.452 175.900 -0.015 0.000 1.127 99 Y CA -0.311 57.773 58.100 -0.026 0.000 1.288 99 Y CB -0.564 37.900 38.460 0.006 0.000 1.084 99 Y HN -0.216 nan 8.280 nan 0.000 0.530 100 A N 1.047 123.945 122.820 0.131 0.000 3.052 100 A HA 0.188 4.503 4.320 -0.008 0.000 0.266 100 A C 1.083 178.683 177.584 0.028 0.000 1.855 100 A CA 0.846 52.971 52.037 0.147 0.000 1.473 100 A CB -1.233 17.962 19.000 0.326 0.000 1.038 100 A HN 0.414 nan 8.150 nan 0.000 0.619 101 T N -2.462 112.073 114.554 -0.032 0.000 3.043 101 T HA 0.219 4.564 4.350 -0.008 0.000 0.272 101 T C 0.337 174.945 174.700 -0.154 0.000 0.990 101 T CA 0.015 62.069 62.100 -0.076 0.000 0.897 101 T CB -0.089 68.747 68.868 -0.053 0.000 1.111 101 T HN 0.609 nan 8.240 nan 0.000 0.529 102 E N 1.206 121.235 120.200 -0.284 0.000 2.259 102 E HA 0.312 4.658 4.350 -0.008 0.000 0.281 102 E C 0.443 176.641 176.600 -0.670 0.000 1.027 102 E CA -0.462 55.684 56.400 -0.423 0.000 0.838 102 E CB 0.841 30.276 29.700 -0.442 0.000 1.066 102 E HN 0.207 nan 8.360 nan 0.000 0.401 103 K N 2.682 122.880 120.400 -0.337 0.000 2.370 103 K HA 0.043 4.359 4.320 -0.008 0.000 0.194 103 K C -0.012 176.568 176.600 -0.032 0.000 1.070 103 K CA 0.030 56.203 56.287 -0.189 0.000 0.998 103 K CB 0.422 32.870 32.500 -0.086 0.000 0.911 103 K HN 0.610 nan 8.250 nan 0.000 0.533 104 E N 2.049 122.237 120.200 -0.020 0.000 2.366 104 E HA 0.073 4.419 4.350 -0.008 0.000 0.266 104 E C -0.802 175.903 176.600 0.176 0.000 1.051 104 E CA -0.356 56.084 56.400 0.066 0.000 0.884 104 E CB 1.005 30.729 29.700 0.041 0.000 1.006 104 E HN -0.009 nan 8.360 nan 0.000 0.417 105 E N 3.439 123.734 120.200 0.159 0.000 2.216 105 E HA 0.234 4.579 4.350 -0.008 0.000 0.279 105 E C -2.027 174.666 176.600 0.155 0.000 0.997 105 E CA -2.286 54.230 56.400 0.193 0.000 0.817 105 E CB 0.844 30.666 29.700 0.203 0.000 1.096 105 E HN 0.429 nan 8.360 nan 0.000 0.393 106 P HA 0.066 nan 4.420 nan 0.000 0.286 106 P C -1.021 176.331 177.300 0.086 0.000 1.278 106 P CA 0.033 63.207 63.100 0.123 0.000 0.785 106 P CB 0.381 32.160 31.700 0.131 0.000 1.269 107 K N -1.031 119.410 120.400 0.067 0.000 3.302 107 K HA 0.201 4.517 4.320 -0.008 0.000 0.186 107 K C -2.592 174.034 176.600 0.043 0.000 1.232 107 K CA -0.729 55.588 56.287 0.049 0.000 0.756 107 K CB 0.226 32.751 32.500 0.042 0.000 1.076 107 K HN 0.334 nan 8.250 nan 0.000 0.544 108 P HA -0.141 nan 4.420 nan 0.000 0.264 108 P C -0.443 176.876 177.300 0.031 0.000 1.173 108 P CA 0.235 63.358 63.100 0.038 0.000 0.761 108 P CB 0.536 32.258 31.700 0.036 0.000 0.794 109 E N 3.860 124.077 120.200 0.029 0.000 2.089 109 E HA 0.087 4.432 4.350 -0.008 0.000 0.284 109 E C -0.013 176.602 176.600 0.025 0.000 1.023 109 E CA -0.418 55.997 56.400 0.025 0.000 0.819 109 E CB 0.342 30.056 29.700 0.023 0.000 1.076 109 E HN 0.256 nan 8.360 nan 0.000 0.396 110 R N 1.592 122.106 120.500 0.023 0.000 2.598 110 R HA -0.071 4.264 4.340 -0.008 0.000 0.266 110 R C 0.801 177.117 176.300 0.027 0.000 0.977 110 R CA 1.072 57.188 56.100 0.026 0.000 1.097 110 R CB -0.084 30.228 30.300 0.020 0.000 0.911 110 R HN 0.561 nan 8.270 nan 0.000 0.419 111 T N -1.956 112.618 114.554 0.034 0.000 2.919 111 T HA 0.275 4.620 4.350 -0.008 0.000 0.282 111 T C 0.505 175.226 174.700 0.035 0.000 1.020 111 T CA -1.013 61.108 62.100 0.034 0.000 0.994 111 T CB 1.736 70.629 68.868 0.041 0.000 1.180 111 T HN 0.613 nan 8.240 nan 0.000 0.566 112 E N -0.486 119.734 120.200 0.032 0.000 2.526 112 E HA 0.236 4.581 4.350 -0.008 0.000 0.208 112 E C 0.545 177.167 176.600 0.037 0.000 0.997 112 E CA -0.285 56.132 56.400 0.028 0.000 0.961 112 E CB 1.046 30.757 29.700 0.018 0.000 1.030 112 E HN 0.451 nan 8.360 nan 0.000 0.483 113 V N 2.037 121.984 119.914 0.055 0.000 2.843 113 V HA -0.061 4.054 4.120 -0.008 0.000 0.305 113 V C -0.135 176.012 176.094 0.089 0.000 1.120 113 V CA 0.466 62.812 62.300 0.076 0.000 1.254 113 V CB 0.768 32.653 31.823 0.103 0.000 0.901 113 V HN -0.132 nan 8.190 nan 0.000 0.503 114 V N 7.033 126.989 119.914 0.070 0.000 2.555 114 V HA 0.722 4.838 4.120 -0.008 0.000 0.302 114 V C 0.488 176.611 176.094 0.049 0.000 1.038 114 V CA -0.283 62.037 62.300 0.034 0.000 0.887 114 V CB 1.390 33.216 31.823 0.005 0.000 0.991 114 V HN 1.226 nan 8.190 nan 0.000 0.434 115 A N 4.179 126.983 122.820 -0.025 0.000 2.371 115 A HA 0.638 4.953 4.320 -0.008 0.000 0.257 115 A C 0.015 177.578 177.584 -0.035 0.000 1.089 115 A CA -0.190 51.827 52.037 -0.033 0.000 0.794 115 A CB 0.387 19.211 19.000 -0.294 0.000 1.029 115 A HN 0.829 nan 8.150 nan 0.000 0.488 116 K N 3.320 123.709 120.400 -0.019 0.000 2.637 116 K HA 0.422 4.737 4.320 -0.008 0.000 0.248 116 K C -1.347 175.211 176.600 -0.069 0.000 0.971 116 K CA -0.480 55.783 56.287 -0.041 0.000 0.858 116 K CB 0.758 33.239 32.500 -0.032 0.000 1.170 116 K HN 0.715 nan 8.250 nan 0.000 0.443 117 L N 4.073 125.256 121.223 -0.067 0.000 2.559 117 L HA 0.122 4.458 4.340 -0.008 0.000 0.274 117 L C 0.777 177.581 176.870 -0.109 0.000 1.205 117 L CA 0.279 55.068 54.840 -0.085 0.000 0.907 117 L CB 0.222 42.256 42.059 -0.043 0.000 1.153 117 L HN 0.532 nan 8.230 nan 0.000 0.490 118 R N 3.504 123.884 120.500 -0.200 0.000 2.825 118 R HA 0.114 4.449 4.340 -0.008 0.000 0.261 118 R C 0.987 177.246 176.300 -0.068 0.000 1.341 118 R CA -0.610 55.357 56.100 -0.222 0.000 1.353 118 R CB 0.236 30.182 30.300 -0.590 0.000 1.191 118 R HN 0.533 nan 8.270 nan 0.000 0.590 119 R N 1.244 121.748 120.500 0.006 0.000 2.170 119 R HA -0.168 4.168 4.340 -0.008 0.000 0.242 119 R C 0.985 177.375 176.300 0.150 0.000 1.145 119 R CA 1.452 57.595 56.100 0.072 0.000 0.984 119 R CB -0.173 30.162 30.300 0.057 0.000 0.869 119 R HN 0.687 nan 8.270 nan 0.000 0.455 120 D N -1.483 119.025 120.400 0.179 0.000 2.392 120 D HA -0.174 4.461 4.640 -0.008 0.000 0.228 120 D C 1.062 177.620 176.300 0.429 0.000 1.003 120 D CA 0.483 54.639 54.000 0.260 0.000 0.917 120 D CB -0.247 40.698 40.800 0.241 0.000 0.890 120 D HN 0.223 nan 8.370 nan 0.000 0.532 121 W N 0.647 122.011 121.300 0.107 0.000 2.996 121 W HA 0.361 5.017 4.660 -0.007 0.000 0.270 121 W C 0.484 177.094 176.519 0.152 0.000 1.280 121 W CA -0.434 57.006 57.345 0.159 0.000 1.549 121 W CB 0.040 29.445 29.460 -0.092 0.000 1.079 121 W HN -0.077 nan 8.180 nan 0.000 0.629 122 L N 0.079 121.507 121.223 0.342 0.000 2.322 122 L HA 0.653 4.989 4.340 -0.008 0.000 0.269 122 L C -0.947 176.041 176.870 0.195 0.000 1.012 122 L CA -0.888 54.111 54.840 0.265 0.000 0.815 122 L CB 1.423 43.614 42.059 0.219 0.000 1.295 122 L HN -0.298 nan 8.230 nan 0.000 0.438 123 L N 2.588 123.919 121.223 0.180 0.000 2.406 123 L HA 0.512 4.848 4.340 -0.008 0.000 0.272 123 L C -0.169 176.794 176.870 0.155 0.000 0.980 123 L CA -0.633 54.283 54.840 0.127 0.000 0.831 123 L CB 2.082 44.182 42.059 0.068 0.000 1.253 123 L HN 0.769 nan 8.230 nan 0.000 0.406 124 T N -0.914 113.691 114.554 0.084 0.000 2.824 124 T HA 0.435 4.780 4.350 -0.008 0.000 0.277 124 T C 1.287 175.946 174.700 -0.068 0.000 0.975 124 T CA 0.016 62.181 62.100 0.109 0.000 0.966 124 T CB 1.681 70.595 68.868 0.076 0.000 1.054 124 T HN 0.578 nan 8.240 nan 0.000 0.533 125 A N 0.590 123.423 122.820 0.021 0.000 1.940 125 A HA -0.102 4.213 4.320 -0.008 0.000 0.219 125 A C 1.832 179.372 177.584 -0.073 0.000 1.176 125 A CA 2.109 54.086 52.037 -0.099 0.000 0.631 125 A CB -1.347 17.719 19.000 0.110 0.000 0.814 125 A HN 0.956 nan 8.150 nan 0.000 0.446 126 D N -0.335 120.043 120.400 -0.038 0.000 2.117 126 D HA -0.119 4.517 4.640 -0.008 0.000 0.197 126 D C 1.934 178.229 176.300 -0.008 0.000 0.987 126 D CA 1.536 55.524 54.000 -0.021 0.000 0.829 126 D CB -0.183 40.608 40.800 -0.014 0.000 0.961 126 D HN 0.673 nan 8.370 nan 0.000 0.460 127 E N 0.603 120.792 120.200 -0.018 0.000 2.107 127 E HA -0.070 4.276 4.350 -0.008 0.000 0.191 127 E C 2.164 178.765 176.600 0.001 0.000 0.982 127 E CA 0.821 57.227 56.400 0.010 0.000 0.809 127 E CB -0.098 29.624 29.700 0.037 0.000 0.756 127 E HN 0.256 nan 8.360 nan 0.000 0.459 128 A N 1.683 124.420 122.820 -0.139 0.000 1.933 128 A HA -0.089 4.227 4.320 -0.008 0.000 0.218 128 A C 2.414 179.952 177.584 -0.077 0.000 1.175 128 A CA 1.555 53.458 52.037 -0.224 0.000 0.628 128 A CB -0.617 17.916 19.000 -0.778 0.000 0.814 128 A HN 0.281 nan 8.150 nan 0.000 0.444 129 A N -0.549 122.305 122.820 0.058 0.000 2.070 129 A HA -0.111 4.205 4.320 -0.008 0.000 0.220 129 A C 2.122 179.768 177.584 0.103 0.000 1.159 129 A CA 1.457 53.612 52.037 0.197 0.000 0.656 129 A CB -0.302 18.861 19.000 0.272 0.000 0.800 129 A HN 0.554 nan 8.150 nan 0.000 0.453 130 R N -1.733 118.808 120.500 0.069 0.000 2.397 130 R HA 0.110 4.446 4.340 -0.008 0.000 0.241 130 R C 0.189 176.520 176.300 0.051 0.000 0.914 130 R CA -0.302 55.828 56.100 0.050 0.000 1.071 130 R CB 0.113 30.428 30.300 0.025 0.000 1.116 130 R HN 0.544 nan 8.270 nan 0.000 0.524 131 H N 3.144 122.210 119.070 -0.008 0.000 2.764 131 H HA 0.055 4.607 4.556 -0.008 0.000 0.341 131 H C -1.366 173.968 175.328 0.010 0.000 1.072 131 H CA -1.307 54.742 56.048 0.001 0.000 1.444 131 H CB 1.554 31.313 29.762 -0.004 0.000 1.458 131 H HN -0.029 nan 8.280 nan 0.000 0.572 132 P HA -0.029 nan 4.420 nan 0.000 0.229 132 P C -0.076 177.333 177.300 0.183 0.000 1.160 132 P CA 0.365 63.504 63.100 0.064 0.000 0.777 132 P CB 0.691 32.365 31.700 -0.044 0.000 0.814 133 L N 0.158 121.637 121.223 0.426 0.000 2.563 133 L HA 0.376 4.712 4.340 -0.008 0.000 0.259 133 L C -1.316 175.636 176.870 0.137 0.000 1.034 133 L CA -0.776 54.214 54.840 0.250 0.000 0.899 133 L CB 0.624 42.795 42.059 0.187 0.000 1.159 133 L HN -0.240 nan 8.230 nan 0.000 0.456 134 L N 4.701 125.978 121.223 0.090 0.000 2.295 134 L HA 0.524 4.860 4.340 -0.008 0.000 0.285 134 L C -0.568 176.356 176.870 0.091 0.000 1.035 134 L CA -0.581 54.284 54.840 0.043 0.000 0.806 134 L CB 1.665 43.795 42.059 0.120 0.000 1.214 134 L HN 0.449 nan 8.230 nan 0.000 0.426 135 L N 3.170 124.409 121.223 0.026 0.000 2.287 135 L HA 0.349 4.684 4.340 -0.008 0.000 0.287 135 L C -0.303 176.430 176.870 -0.228 0.000 1.022 135 L CA -0.506 54.311 54.840 -0.038 0.000 0.814 135 L CB 1.674 43.735 42.059 0.003 0.000 1.217 135 L HN 0.514 nan 8.230 nan 0.000 0.420 136 D N 2.814 123.023 120.400 -0.318 0.000 2.347 136 D HA 0.135 4.771 4.640 -0.008 0.000 0.235 136 D C 0.667 176.753 176.300 -0.357 0.000 1.149 136 D CA -0.306 53.289 54.000 -0.675 0.000 0.850 136 D CB 2.010 42.698 40.800 -0.187 0.000 1.061 136 D HN 0.341 nan 8.370 nan 0.000 0.487 137 V N 2.065 121.769 119.914 -0.351 0.000 3.577 137 V HA 0.286 4.402 4.120 -0.008 0.000 0.294 137 V C 1.000 177.033 176.094 -0.101 0.000 1.317 137 V CA -0.175 62.024 62.300 -0.168 0.000 1.169 137 V CB -0.687 31.004 31.823 -0.220 0.000 1.011 137 V HN 0.248 nan 8.190 nan 0.000 0.426 138 R N 1.472 121.913 120.500 -0.099 0.000 2.571 138 R HA 0.484 4.820 4.340 -0.008 0.000 0.259 138 R C 0.874 177.180 176.300 0.009 0.000 1.226 138 R CA 0.364 56.454 56.100 -0.016 0.000 1.157 138 R CB 0.360 30.678 30.300 0.030 0.000 1.220 138 R HN 0.599 nan 8.270 nan 0.000 0.605 139 S N 0.107 115.826 115.700 0.033 0.000 2.600 139 S HA 0.104 4.569 4.470 -0.008 0.000 0.265 139 S C -1.924 172.719 174.600 0.072 0.000 1.325 139 S CA -1.170 57.050 58.200 0.035 0.000 1.002 139 S CB 1.101 64.320 63.200 0.032 0.000 0.921 139 S HN 0.293 nan 8.310 nan 0.000 0.554 140 P HA -0.115 nan 4.420 nan 0.000 0.216 140 P C 1.408 178.800 177.300 0.152 0.000 1.150 140 P CA 1.301 64.463 63.100 0.103 0.000 0.837 140 P CB 0.044 31.773 31.700 0.049 0.000 0.786 141 E N -0.110 120.148 120.200 0.096 0.000 2.110 141 E HA -0.223 4.122 4.350 -0.008 0.000 0.193 141 E C 1.728 178.385 176.600 0.095 0.000 0.988 141 E CA 1.137 57.586 56.400 0.082 0.000 0.804 141 E CB -0.127 29.604 29.700 0.051 0.000 0.745 141 E HN 0.292 nan 8.360 nan 0.000 0.458 142 E N -0.329 119.935 120.200 0.106 0.000 2.046 142 E HA -0.144 4.201 4.350 -0.008 0.000 0.190 142 E C 1.804 178.487 176.600 0.139 0.000 0.982 142 E CA 0.875 57.342 56.400 0.111 0.000 0.800 142 E CB -0.228 29.533 29.700 0.102 0.000 0.756 142 E HN 0.257 nan 8.360 nan 0.000 0.449 143 F N 2.115 122.080 119.950 0.025 0.000 2.161 143 F HA -0.225 4.297 4.527 -0.008 0.000 0.300 143 F C 1.936 177.758 175.800 0.036 0.000 1.089 143 F CA 1.602 59.617 58.000 0.025 0.000 1.282 143 F CB 0.060 39.059 39.000 -0.001 0.000 1.010 143 F HN -0.068 nan 8.300 nan 0.000 0.485 144 Q N -0.168 119.677 119.800 0.075 0.000 2.444 144 Q HA 0.146 4.482 4.340 -0.008 0.000 0.206 144 Q C 1.459 177.438 176.000 -0.035 0.000 0.948 144 Q CA 0.514 56.310 55.803 -0.011 0.000 0.946 144 Q CB -0.057 28.739 28.738 0.097 0.000 1.027 144 Q HN 0.607 nan 8.270 nan 0.000 0.513 145 G N 1.552 110.344 108.800 -0.014 0.000 2.160 145 G HA2 -0.330 3.626 3.960 -0.008 0.000 0.251 145 G HA3 -0.330 3.626 3.960 -0.008 0.000 0.251 145 G C 0.636 175.564 174.900 0.048 0.000 1.008 145 G CA 0.689 45.796 45.100 0.011 0.000 0.724 145 G HN 0.332 nan 8.290 nan 0.000 0.514 146 K N -0.858 119.576 120.400 0.057 0.000 2.305 146 K HA 0.355 4.671 4.320 -0.008 0.000 0.199 146 K C 1.228 177.875 176.600 0.080 0.000 1.047 146 K CA 1.260 57.584 56.287 0.061 0.000 0.976 146 K CB 0.398 32.928 32.500 0.050 0.000 0.765 146 K HN 0.935 nan 8.250 nan 0.000 0.474 147 V N -1.656 118.314 119.914 0.094 0.000 3.181 147 V HA 0.516 4.631 4.120 -0.008 0.000 0.308 147 V C -1.254 174.931 176.094 0.152 0.000 1.214 147 V CA -1.098 61.251 62.300 0.082 0.000 1.053 147 V CB 2.114 33.943 31.823 0.010 0.000 1.069 147 V HN 0.271 nan 8.190 nan 0.000 0.441 148 H N -0.104 118.972 119.070 0.009 0.000 3.079 148 H HA 0.683 5.234 4.556 -0.008 0.000 0.356 148 H C -3.265 172.053 175.328 -0.016 0.000 1.221 148 H CA -1.485 54.569 56.048 0.009 0.000 1.185 148 H CB 1.409 31.189 29.762 0.031 0.000 1.882 148 H HN 0.710 nan 8.280 nan 0.000 0.543 149 P HA 0.149 nan 4.420 nan 0.000 0.274 149 P C -2.015 175.283 177.300 -0.003 0.000 1.231 149 P CA -1.372 61.660 63.100 -0.114 0.000 0.790 149 P CB 1.086 32.613 31.700 -0.287 0.000 0.951 150 P HA -0.095 nan 4.420 nan 0.000 0.225 150 P C 1.142 178.514 177.300 0.119 0.000 1.148 150 P CA 0.891 64.012 63.100 0.035 0.000 0.779 150 P CB -0.306 31.392 31.700 -0.003 0.000 0.780 151 C N -3.094 116.296 119.300 0.151 0.000 2.618 151 C HA 0.328 4.783 4.460 -0.008 0.000 0.264 151 C C 1.170 176.348 174.990 0.313 0.000 1.334 151 C CA -0.904 58.258 59.018 0.240 0.000 1.731 151 C CB -2.004 25.901 27.740 0.275 0.000 1.852 151 C HN 0.132 nan 8.230 nan 0.000 0.566 152 C N 2.312 121.783 119.300 0.284 0.000 2.435 152 C HA 0.503 4.958 4.460 -0.008 0.000 0.333 152 C C -0.284 174.791 174.990 0.142 0.000 1.202 152 C CA -0.799 58.348 59.018 0.215 0.000 1.830 152 C CB 1.814 29.715 27.740 0.267 0.000 2.326 152 C HN 0.366 nan 8.230 nan 0.000 0.507 153 P HA -0.088 nan 4.420 nan 0.000 0.219 153 P C -0.002 177.101 177.300 -0.329 0.000 1.150 153 P CA 1.430 64.480 63.100 -0.084 0.000 0.814 153 P CB 0.394 32.057 31.700 -0.061 0.000 0.787 154 R N -2.318 117.916 120.500 -0.444 0.000 2.741 154 R HA 0.601 4.937 4.340 -0.008 0.000 0.274 154 R C -0.469 175.617 176.300 -0.358 0.000 1.029 154 R CA -0.808 54.899 56.100 -0.654 0.000 0.880 154 R CB 0.115 30.253 30.300 -0.270 0.000 1.264 154 R HN -0.137 nan 8.270 nan 0.000 0.465 155 G N -0.647 108.050 108.800 -0.171 0.000 2.467 155 G HA2 0.560 4.516 3.960 -0.008 0.000 0.257 155 G HA3 0.560 4.516 3.960 -0.008 0.000 0.257 155 G C -0.240 174.664 174.900 0.008 0.000 1.227 155 G CA -0.019 45.106 45.100 0.041 0.000 0.835 155 G HN 0.887 nan 8.290 nan 0.000 0.556 156 G N 0.318 109.133 108.800 0.025 0.000 2.316 156 G HA2 0.626 4.582 3.960 -0.008 0.000 0.296 156 G HA3 0.626 4.582 3.960 -0.008 0.000 0.296 156 G C -1.015 173.869 174.900 -0.026 0.000 1.399 156 G CA -0.692 44.400 45.100 -0.014 0.000 0.833 156 G HN 1.070 nan 8.290 nan 0.000 0.565 157 R N -1.125 119.314 120.500 -0.103 0.000 2.855 157 R HA 0.772 5.107 4.340 -0.008 0.000 0.266 157 R C -0.805 175.372 176.300 -0.205 0.000 1.034 157 R CA -1.126 54.905 56.100 -0.115 0.000 0.944 157 R CB 1.462 31.558 30.300 -0.339 0.000 1.219 157 R HN 0.413 nan 8.270 nan 0.000 0.474 158 I N 2.189 122.554 120.570 -0.340 0.000 2.533 158 I HA 0.164 4.329 4.170 -0.008 0.000 0.284 158 I C -1.933 174.041 176.117 -0.239 0.000 1.109 158 I CA -2.092 58.827 61.300 -0.634 0.000 1.412 158 I CB 0.930 38.257 38.000 -1.123 0.000 1.396 158 I HN 0.349 nan 8.210 nan 0.000 0.543 159 P HA 0.022 nan 4.420 nan 0.000 0.264 159 P C 0.778 178.074 177.300 -0.007 0.000 1.193 159 P CA 0.646 63.727 63.100 -0.031 0.000 0.763 159 P CB 0.584 32.303 31.700 0.033 0.000 0.810 160 G N 1.843 110.660 108.800 0.027 0.000 2.195 160 G HA2 -0.245 3.710 3.960 -0.008 0.000 0.246 160 G HA3 -0.245 3.710 3.960 -0.008 0.000 0.246 160 G C 0.397 175.365 174.900 0.113 0.000 0.984 160 G CA 0.244 45.383 45.100 0.065 0.000 0.633 160 G HN 0.781 nan 8.290 nan 0.000 0.525 161 S N 0.241 116.030 115.700 0.148 0.000 2.593 161 S HA 0.696 5.161 4.470 -0.008 0.000 0.269 161 S C 0.003 174.818 174.600 0.359 0.000 1.334 161 S CA -0.172 58.181 58.200 0.256 0.000 1.015 161 S CB 1.875 65.308 63.200 0.388 0.000 0.912 161 S HN 0.310 nan 8.310 nan 0.000 0.541 162 K N 1.684 122.210 120.400 0.211 0.000 2.207 162 K HA 0.347 4.663 4.320 -0.008 0.000 0.255 162 K C -0.558 175.874 176.600 -0.280 0.000 0.941 162 K CA -0.479 55.818 56.287 0.017 0.000 0.825 162 K CB 1.219 33.713 32.500 -0.010 0.000 1.119 162 K HN 0.819 nan 8.250 nan 0.000 0.430 163 N N 0.953 119.153 118.700 -0.834 0.000 2.444 163 N HA 0.295 5.031 4.740 -0.008 0.000 0.271 163 N C -1.155 174.112 175.510 -0.405 0.000 1.069 163 N CA -0.135 52.342 53.050 -0.954 0.000 0.965 163 N CB 0.585 38.138 38.487 -1.557 0.000 1.092 163 N HN 0.544 nan 8.380 nan 0.000 0.476 164 A N 4.940 127.626 122.820 -0.223 0.000 2.984 164 A HA 0.356 4.672 4.320 -0.008 0.000 0.320 164 A C -2.589 175.033 177.584 0.064 0.000 1.142 164 A CA -1.223 50.784 52.037 -0.051 0.000 0.772 164 A CB 0.727 19.782 19.000 0.093 0.000 1.195 164 A HN 0.520 nan 8.150 nan 0.000 0.459 165 P HA -0.066 nan 4.420 nan 0.000 0.261 165 P C 1.281 178.671 177.300 0.150 0.000 1.165 165 P CA 0.049 63.166 63.100 0.030 0.000 0.759 165 P CB 0.616 32.311 31.700 -0.009 0.000 0.772 166 L N 4.856 126.159 121.223 0.134 0.000 2.089 166 L HA -0.291 4.044 4.340 -0.008 0.000 0.213 166 L C 1.809 178.828 176.870 0.249 0.000 1.079 166 L CA 2.067 57.026 54.840 0.198 0.000 0.758 166 L CB -0.933 41.157 42.059 0.052 0.000 0.891 166 L HN 0.341 nan 8.230 nan 0.000 0.433 167 E N -0.285 119.988 120.200 0.122 0.000 2.108 167 E HA -0.292 4.053 4.350 -0.008 0.000 0.203 167 E C 2.140 178.775 176.600 0.058 0.000 1.022 167 E CA 2.067 58.512 56.400 0.075 0.000 0.823 167 E CB -0.629 29.088 29.700 0.030 0.000 0.744 167 E HN 0.551 nan 8.360 nan 0.000 0.456 168 L N -0.527 120.699 121.223 0.004 0.000 2.081 168 L HA -0.183 4.152 4.340 -0.008 0.000 0.212 168 L C 1.901 178.621 176.870 -0.250 0.000 1.080 168 L CA 1.062 55.795 54.840 -0.178 0.000 0.754 168 L CB -0.445 41.397 42.059 -0.362 0.000 0.893 168 L HN 0.138 nan 8.230 nan 0.000 0.433 169 F N -0.606 119.331 119.950 -0.021 0.000 2.802 169 F HA -0.028 4.495 4.527 -0.007 0.000 0.300 169 F C 1.878 177.682 175.800 0.006 0.000 1.168 169 F CA 0.410 58.404 58.000 -0.010 0.000 1.433 169 F CB -0.294 38.702 39.000 -0.008 0.000 1.115 169 F HN -0.002 nan 8.300 nan 0.000 0.582 170 L N -1.313 119.987 121.223 0.128 0.000 2.591 170 L HA 0.090 4.426 4.340 -0.008 0.000 0.228 170 L C 0.303 177.201 176.870 0.045 0.000 1.133 170 L CA 0.407 55.301 54.840 0.090 0.000 0.880 170 L CB -0.163 41.942 42.059 0.076 0.000 1.033 170 L HN -0.129 nan 8.230 nan 0.000 0.450 171 S N 0.428 116.133 115.700 0.009 0.000 2.399 171 S HA 0.246 4.711 4.470 -0.008 0.000 0.215 171 S C -1.585 172.994 174.600 -0.035 0.000 1.456 171 S CA -0.774 57.417 58.200 -0.014 0.000 1.199 171 S CB 1.197 64.378 63.200 -0.033 0.000 1.063 171 S HN 0.034 nan 8.310 nan 0.000 0.476 172 P HA -0.106 nan 4.420 nan 0.000 0.221 172 P C 0.311 177.596 177.300 -0.026 0.000 1.150 172 P CA 0.497 63.589 63.100 -0.013 0.000 0.800 172 P CB 0.161 31.873 31.700 0.020 0.000 0.787 173 E N 0.711 120.899 120.200 -0.020 0.000 2.406 173 E HA 0.211 4.556 4.350 -0.008 0.000 0.258 173 E C 0.866 177.444 176.600 -0.036 0.000 1.043 173 E CA 0.531 56.918 56.400 -0.022 0.000 0.929 173 E CB -0.821 28.870 29.700 -0.015 0.000 0.969 173 E HN 0.281 nan 8.360 nan 0.000 0.462 174 G N 4.027 112.806 108.800 -0.036 0.000 2.168 174 G HA2 -0.313 3.642 3.960 -0.008 0.000 0.257 174 G HA3 -0.313 3.642 3.960 -0.008 0.000 0.257 174 G C 0.556 175.417 174.900 -0.065 0.000 0.997 174 G CA 0.486 45.560 45.100 -0.044 0.000 0.708 174 G HN 0.595 nan 8.290 nan 0.000 0.520 175 L N -0.045 121.131 121.223 -0.079 0.000 2.056 175 L HA 0.187 4.522 4.340 -0.008 0.000 0.207 175 L C 2.728 179.525 176.870 -0.122 0.000 1.078 175 L CA 2.325 57.087 54.840 -0.129 0.000 0.749 175 L CB -0.414 41.553 42.059 -0.154 0.000 0.901 175 L HN 0.389 nan 8.230 nan 0.000 0.433 176 L N -0.591 120.585 121.223 -0.078 0.000 2.042 176 L HA -0.240 4.095 4.340 -0.008 0.000 0.210 176 L C 2.601 179.437 176.870 -0.057 0.000 1.076 176 L CA 1.786 56.591 54.840 -0.059 0.000 0.749 176 L CB -0.633 41.405 42.059 -0.035 0.000 0.893 176 L HN 0.437 nan 8.230 nan 0.000 0.432 177 E N 0.128 120.296 120.200 -0.053 0.000 2.077 177 E HA -0.211 4.134 4.350 -0.008 0.000 0.193 177 E C 2.400 178.966 176.600 -0.057 0.000 0.989 177 E CA 0.910 57.282 56.400 -0.046 0.000 0.800 177 E CB 0.148 29.825 29.700 -0.039 0.000 0.746 177 E HN 0.347 nan 8.360 nan 0.000 0.452 178 R N -0.053 120.400 120.500 -0.078 0.000 2.075 178 R HA -0.072 4.263 4.340 -0.008 0.000 0.232 178 R C 2.405 178.646 176.300 -0.099 0.000 1.126 178 R CA 0.984 57.030 56.100 -0.091 0.000 0.963 178 R CB -0.165 30.065 30.300 -0.116 0.000 0.858 178 R HN 0.256 nan 8.270 nan 0.000 0.435 179 L N -0.490 120.664 121.223 -0.115 0.000 2.478 179 L HA 0.104 4.440 4.340 -0.008 0.000 0.223 179 L C 1.085 177.920 176.870 -0.058 0.000 1.140 179 L CA 0.536 55.314 54.840 -0.103 0.000 0.842 179 L CB -0.046 41.941 42.059 -0.120 0.000 0.953 179 L HN 0.457 nan 8.230 nan 0.000 0.452 180 G N 0.699 109.470 108.800 -0.049 0.000 2.182 180 G HA2 -0.255 3.701 3.960 -0.008 0.000 0.248 180 G HA3 -0.255 3.701 3.960 -0.008 0.000 0.248 180 G C -0.021 174.868 174.900 -0.017 0.000 1.042 180 G CA 0.007 45.089 45.100 -0.029 0.000 0.775 180 G HN 0.229 nan 8.290 nan 0.000 0.501 181 L N -0.785 120.426 121.223 -0.020 0.000 2.331 181 L HA 0.854 5.190 4.340 -0.008 0.000 0.268 181 L C 0.419 177.284 176.870 -0.009 0.000 1.015 181 L CA -1.045 53.791 54.840 -0.007 0.000 0.807 181 L CB 1.913 43.971 42.059 -0.002 0.000 1.293 181 L HN 0.500 nan 8.230 nan 0.000 0.451 182 Q N 0.341 120.140 119.800 -0.003 0.000 2.416 182 Q HA 0.533 4.869 4.340 -0.008 0.000 0.281 182 Q C -2.828 173.169 176.000 -0.004 0.000 1.067 182 Q CA -1.982 53.818 55.803 -0.005 0.000 0.809 182 Q CB 2.364 31.100 28.738 -0.003 0.000 1.418 182 Q HN 0.190 nan 8.270 nan 0.000 0.411 183 P HA 0.040 nan 4.420 nan 0.000 0.266 183 P C 0.510 177.808 177.300 -0.004 0.000 1.193 183 P CA 2.065 65.160 63.100 -0.008 0.000 0.770 183 P CB 0.391 32.087 31.700 -0.008 0.000 0.836 184 G N 0.850 109.646 108.800 -0.006 0.000 2.234 184 G HA2 -0.314 3.642 3.960 -0.008 0.000 0.260 184 G HA3 -0.314 3.642 3.960 -0.008 0.000 0.260 184 G C 0.335 175.240 174.900 0.009 0.000 0.987 184 G CA 0.227 45.327 45.100 0.001 0.000 0.625 184 G HN 0.694 nan 8.290 nan 0.000 0.532 185 Q N 0.877 120.684 119.800 0.011 0.000 2.352 185 Q HA 0.380 4.716 4.340 -0.008 0.000 0.260 185 Q C -0.199 175.828 176.000 0.045 0.000 0.976 185 Q CA -0.217 55.601 55.803 0.025 0.000 0.881 185 Q CB 0.378 29.131 28.738 0.025 0.000 1.235 185 Q HN 0.320 nan 8.270 nan 0.000 0.419 186 E N 2.779 123.019 120.200 0.068 0.000 2.223 186 E HA 0.223 4.568 4.350 -0.008 0.000 0.282 186 E C -1.133 175.617 176.600 0.250 0.000 1.046 186 E CA -0.095 56.386 56.400 0.135 0.000 0.857 186 E CB 1.235 30.979 29.700 0.074 0.000 1.055 186 E HN 0.340 nan 8.360 nan 0.000 0.409 187 V N 1.735 121.774 119.914 0.208 0.000 2.760 187 V HA 0.581 4.696 4.120 -0.008 0.000 0.309 187 V C 0.381 176.393 176.094 -0.137 0.000 1.077 187 V CA -1.032 61.323 62.300 0.091 0.000 0.910 187 V CB 2.320 34.170 31.823 0.045 0.000 1.008 187 V HN 0.698 nan 8.190 nan 0.000 0.424 188 G N 2.028 110.543 108.800 -0.475 0.000 2.400 188 G HA2 0.750 4.705 3.960 -0.008 0.000 0.333 188 G HA3 0.750 4.705 3.960 -0.008 0.000 0.333 188 G C -0.791 174.023 174.900 -0.143 0.000 1.143 188 G CA -0.587 44.256 45.100 -0.428 0.000 0.914 188 G HN 1.137 nan 8.290 nan 0.000 0.480 189 V N -0.325 119.556 119.914 -0.055 0.000 2.789 189 V HA 0.923 5.038 4.120 -0.008 0.000 0.311 189 V C -0.803 175.323 176.094 0.053 0.000 1.073 189 V CA -1.158 61.106 62.300 -0.060 0.000 0.921 189 V CB 0.769 32.488 31.823 -0.174 0.000 1.009 189 V HN 1.202 nan 8.190 nan 0.000 0.426 193 S N -0.026 115.561 115.700 -0.189 0.000 3.031 193 S HA 0.360 4.825 4.470 -0.008 0.000 0.253 193 S C 1.083 175.596 174.600 -0.146 0.000 0.996 193 S CA 0.736 58.780 58.200 -0.260 0.000 1.098 193 S CB 0.724 63.772 63.200 -0.253 0.000 1.042 193 S HN 0.923 nan 8.310 nan 0.000 0.593 194 G N 0.886 109.598 108.800 -0.148 0.000 2.225 194 G HA2 -0.228 3.727 3.960 -0.008 0.000 0.267 194 G HA3 -0.228 3.727 3.960 -0.008 0.000 0.267 194 G C 0.959 175.792 174.900 -0.112 0.000 1.024 194 G CA 0.140 45.130 45.100 -0.182 0.000 0.784 194 G HN 1.348 nan 8.290 nan 0.000 0.507 195 A N -0.005 122.785 122.820 -0.049 0.000 1.970 195 A HA 0.257 4.572 4.320 -0.008 0.000 0.216 195 A C 2.279 179.853 177.584 -0.017 0.000 1.170 195 A CA 1.989 54.025 52.037 -0.002 0.000 0.645 195 A CB -0.133 18.886 19.000 0.032 0.000 0.816 195 A HN 1.013 nan 8.150 nan 0.000 0.447 196 R N -0.970 119.502 120.500 -0.048 0.000 2.435 196 R HA 0.064 4.399 4.340 -0.008 0.000 0.221 196 R C 1.822 178.049 176.300 -0.121 0.000 0.885 196 R CA 1.210 57.277 56.100 -0.056 0.000 1.018 196 R CB -0.619 29.659 30.300 -0.037 0.000 1.259 196 R HN 0.354 nan 8.270 nan 0.000 0.597 197 S N 1.557 117.151 115.700 -0.177 0.000 2.413 197 S HA -0.228 4.238 4.470 -0.008 0.000 0.237 197 S C 2.174 176.599 174.600 -0.290 0.000 1.044 197 S CA 1.302 59.348 58.200 -0.256 0.000 1.024 197 S CB -0.387 62.651 63.200 -0.270 0.000 0.829 197 S HN 0.499 nan 8.310 nan 0.000 0.475 198 A N 1.283 123.929 122.820 -0.291 0.000 2.019 198 A HA 0.063 4.378 4.320 -0.008 0.000 0.219 198 A C 2.378 180.019 177.584 0.094 0.000 1.164 198 A CA 1.554 53.464 52.037 -0.212 0.000 0.644 198 A CB -1.006 17.949 19.000 -0.075 0.000 0.805 198 A HN 0.494 nan 8.150 nan 0.000 0.449 199 V N -0.231 119.704 119.914 0.036 0.000 2.295 199 V HA -0.260 3.856 4.120 -0.008 0.000 0.246 199 V C 3.052 179.125 176.094 -0.034 0.000 1.049 199 V CA 2.003 64.349 62.300 0.077 0.000 1.024 199 V CB -1.269 30.564 31.823 0.017 0.000 0.648 199 V HN 0.607 nan 8.190 nan 0.000 0.447 200 A N -0.556 122.069 122.820 -0.325 0.000 1.933 200 A HA -0.224 4.091 4.320 -0.008 0.000 0.218 200 A C 2.106 179.508 177.584 -0.303 0.000 1.175 200 A CA 1.924 53.526 52.037 -0.726 0.000 0.628 200 A CB -0.709 17.481 19.000 -1.350 0.000 0.814 200 A HN 0.547 nan 8.150 nan 0.000 0.444 201 F N -0.277 119.451 119.950 -0.369 0.000 2.069 201 F HA -0.185 4.338 4.527 -0.006 0.000 0.298 201 F C 1.871 177.464 175.800 -0.346 0.000 1.113 201 F CA 1.966 59.731 58.000 -0.391 0.000 1.214 201 F CB -0.399 38.277 39.000 -0.539 0.000 0.978 201 F HN 0.204 nan 8.300 nan 0.000 0.474 202 F N -0.063 119.865 119.950 -0.038 0.000 2.186 202 F HA -0.132 4.390 4.527 -0.009 0.000 0.299 202 F C 2.341 178.067 175.800 -0.123 0.000 1.090 202 F CA 1.314 59.236 58.000 -0.129 0.000 1.307 202 F CB -1.145 37.888 39.000 0.056 0.000 1.019 202 F HN -0.176 nan 8.300 nan 0.000 0.489 203 V N 0.145 120.138 119.914 0.132 0.000 2.295 203 V HA -0.283 3.833 4.120 -0.008 0.000 0.246 203 V C 2.407 178.539 176.094 0.063 0.000 1.049 203 V CA 1.606 63.984 62.300 0.131 0.000 1.024 203 V CB -0.709 31.258 31.823 0.239 0.000 0.648 203 V HN 0.279 nan 8.190 nan 0.000 0.447 204 L N -0.663 120.575 121.223 0.025 0.000 2.017 204 L HA -0.166 4.170 4.340 -0.008 0.000 0.208 204 L C 2.856 179.646 176.870 -0.134 0.000 1.073 204 L CA 1.566 56.392 54.840 -0.023 0.000 0.745 204 L CB -0.646 41.392 42.059 -0.036 0.000 0.894 204 L HN 0.223 nan 8.230 nan 0.000 0.432 205 R N 0.008 120.328 120.500 -0.299 0.000 2.120 205 R HA -0.135 4.201 4.340 -0.008 0.000 0.234 205 R C 2.551 178.760 176.300 -0.150 0.000 1.123 205 R CA 1.675 57.577 56.100 -0.330 0.000 0.975 205 R CB -0.608 29.311 30.300 -0.634 0.000 0.866 205 R HN 0.529 nan 8.270 nan 0.000 0.446 206 S N 0.707 116.361 115.700 -0.077 0.000 2.419 206 S HA -0.060 4.405 4.470 -0.008 0.000 0.233 206 S C 1.908 176.498 174.600 -0.016 0.000 1.016 206 S CA 0.805 58.997 58.200 -0.014 0.000 0.974 206 S CB -0.293 62.925 63.200 0.030 0.000 0.786 206 S HN 0.262 nan 8.310 nan 0.000 0.492 207 L N 0.965 122.174 121.223 -0.024 0.000 2.591 207 L HA 0.348 4.684 4.340 -0.008 0.000 0.228 207 L C 1.838 178.692 176.870 -0.026 0.000 1.133 207 L CA 0.337 55.167 54.840 -0.017 0.000 0.880 207 L CB -0.498 41.556 42.059 -0.008 0.000 1.033 207 L HN 0.621 nan 8.230 nan 0.000 0.450 208 G N -0.233 108.542 108.800 -0.042 0.000 2.175 208 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.244 208 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.244 208 G C 0.227 175.100 174.900 -0.045 0.000 0.982 208 G CA -0.067 45.011 45.100 -0.038 0.000 0.641 208 G HN 0.089 nan 8.290 nan 0.000 0.527 209 V N 1.266 121.143 119.914 -0.061 0.000 2.583 209 V HA 0.349 4.464 4.120 -0.008 0.000 0.287 209 V C 1.245 177.284 176.094 -0.093 0.000 1.051 209 V CA -0.307 61.961 62.300 -0.055 0.000 1.010 209 V CB 1.316 33.116 31.823 -0.039 0.000 0.988 209 V HN 0.335 nan 8.190 nan 0.000 0.478 210 R N 3.505 123.977 120.500 -0.046 0.000 3.268 210 R HA 0.436 4.772 4.340 -0.008 0.000 0.217 210 R C 0.199 176.484 176.300 -0.026 0.000 1.568 210 R CA -0.088 55.987 56.100 -0.041 0.000 1.322 210 R CB 0.220 30.532 30.300 0.019 0.000 1.280 210 R HN 0.798 nan 8.270 nan 0.000 0.667 211 A N 2.521 125.257 122.820 -0.140 0.000 2.340 211 A HA 0.449 4.765 4.320 -0.008 0.000 0.268 211 A C 0.005 177.652 177.584 0.105 0.000 1.100 211 A CA -0.418 51.571 52.037 -0.081 0.000 0.803 211 A CB 0.617 19.488 19.000 -0.214 0.000 1.043 211 A HN 0.582 nan 8.150 nan 0.000 0.488 212 R N 1.133 121.744 120.500 0.186 0.000 2.628 212 R HA 0.307 4.642 4.340 -0.008 0.000 0.288 212 R C -0.869 175.511 176.300 0.133 0.000 0.980 212 R CA -0.476 55.779 56.100 0.258 0.000 0.891 212 R CB 2.016 32.438 30.300 0.203 0.000 1.188 212 R HN 0.910 nan 8.270 nan 0.000 0.450 213 N N 2.006 120.714 118.700 0.012 0.000 2.422 213 N HA 0.052 4.787 4.740 -0.008 0.000 0.266 213 N C -1.082 174.399 175.510 -0.048 0.000 1.007 213 N CA -0.306 52.610 53.050 -0.224 0.000 0.941 213 N CB 0.694 38.611 38.487 -0.950 0.000 1.115 213 N HN 0.476 nan 8.380 nan 0.000 0.492 214 Y N 6.067 126.294 120.300 -0.122 0.000 2.594 214 Y HA 0.154 4.699 4.550 -0.008 0.000 0.344 214 Y C 0.795 176.647 175.900 -0.080 0.000 1.185 214 Y CA -0.449 57.621 58.100 -0.050 0.000 1.565 214 Y CB -0.236 38.218 38.460 -0.009 0.000 1.415 214 Y HN 0.641 nan 8.280 nan 0.000 0.488 215 L N 3.611 124.790 121.223 -0.074 0.000 2.042 215 L HA -0.204 4.131 4.340 -0.008 0.000 0.210 215 L C 2.372 179.056 176.870 -0.310 0.000 1.076 215 L CA 1.653 56.369 54.840 -0.207 0.000 0.749 215 L CB -0.685 41.331 42.059 -0.073 0.000 0.893 215 L HN 0.788 nan 8.230 nan 0.000 0.432 216 G N -1.426 107.150 108.800 -0.374 0.000 2.469 216 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.219 216 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.219 216 G C 0.809 175.287 174.900 -0.703 0.000 1.150 216 G CA 0.787 45.643 45.100 -0.407 0.000 0.763 216 G HN 0.431 nan 8.290 nan 0.000 0.561 217 S N -1.883 112.856 115.700 -1.600 0.000 3.381 217 S HA -0.213 4.252 4.470 -0.008 0.000 0.636 217 S C 1.402 175.816 174.600 -0.310 0.000 2.614 217 S CA 0.702 58.390 58.200 -0.853 0.000 2.810 217 S CB -0.744 62.261 63.200 -0.325 0.000 0.331 217 S HN 0.199 nan 8.310 nan 0.000 1.788 218 M N 0.199 119.797 119.600 -0.004 0.000 2.195 218 M HA -0.131 4.345 4.480 -0.008 0.000 0.260 218 M C 1.778 178.162 176.300 0.141 0.000 1.066 218 M CA 2.375 57.755 55.300 0.133 0.000 1.089 218 M CB -1.831 30.914 32.600 0.242 0.000 1.377 218 M HN 0.789 nan 8.290 nan 0.000 0.411 219 H N 0.218 119.238 119.070 -0.085 0.000 2.319 219 H HA -0.151 4.399 4.556 -0.009 0.000 0.299 219 H C 2.123 177.450 175.328 -0.002 0.000 1.092 219 H CA 2.468 58.463 56.048 -0.089 0.000 1.302 219 H CB 0.002 29.539 29.762 -0.374 0.000 1.373 219 H HN 0.516 nan 8.280 nan 0.000 0.497 220 E N -0.389 119.816 120.200 0.007 0.000 2.072 220 E HA -0.203 4.143 4.350 -0.008 0.000 0.191 220 E C 2.144 178.800 176.600 0.093 0.000 0.985 220 E CA 0.839 57.259 56.400 0.033 0.000 0.801 220 E CB -0.468 29.280 29.700 0.079 0.000 0.750 220 E HN 0.663 nan 8.360 nan 0.000 0.452 221 W N 1.374 122.678 121.300 0.008 0.000 2.318 221 W HA -0.242 4.413 4.660 -0.008 0.000 0.313 221 W C 1.763 178.262 176.519 -0.033 0.000 1.221 221 W CA 1.284 58.648 57.345 0.032 0.000 1.266 221 W CB -0.312 29.177 29.460 0.048 0.000 1.150 221 W HN 0.169 nan 8.180 nan 0.000 0.496 222 L N 0.285 121.598 121.223 0.150 0.000 2.156 222 L HA -0.222 4.113 4.340 -0.008 0.000 0.208 222 L C 2.796 179.611 176.870 -0.093 0.000 1.095 222 L CA 0.887 55.742 54.840 0.024 0.000 0.770 222 L CB -0.898 41.184 42.059 0.038 0.000 0.914 222 L HN -0.089 nan 8.230 nan 0.000 0.439 223 Q N 0.012 119.724 119.800 -0.147 0.000 2.167 223 Q HA -0.165 4.170 4.340 -0.008 0.000 0.202 223 Q C 1.946 177.876 176.000 -0.118 0.000 0.970 223 Q CA 1.110 56.824 55.803 -0.148 0.000 0.855 223 Q CB -0.095 28.541 28.738 -0.170 0.000 0.911 223 Q HN 0.467 nan 8.270 nan 0.000 0.438 224 E N -0.617 119.498 120.200 -0.141 0.000 2.427 224 E HA 0.002 4.347 4.350 -0.008 0.000 0.196 224 E C 0.844 177.317 176.600 -0.212 0.000 1.028 224 E CA 0.722 57.016 56.400 -0.177 0.000 0.864 224 E CB 0.109 29.669 29.700 -0.233 0.000 0.813 224 E HN 0.490 nan 8.360 nan 0.000 0.514 225 G N 1.547 110.225 108.800 -0.204 0.000 2.147 225 G HA2 -0.291 3.665 3.960 -0.008 0.000 0.244 225 G HA3 -0.291 3.665 3.960 -0.008 0.000 0.244 225 G C 0.223 174.973 174.900 -0.249 0.000 1.005 225 G CA 0.269 45.264 45.100 -0.176 0.000 0.713 225 G HN 0.186 nan 8.290 nan 0.000 0.515 226 L N 0.512 121.455 121.223 -0.467 0.000 2.436 226 L HA 0.387 4.723 4.340 -0.008 0.000 0.265 226 L C -1.400 175.332 176.870 -0.231 0.000 1.168 226 L CA -2.008 52.440 54.840 -0.653 0.000 0.815 226 L CB 0.400 41.410 42.059 -1.748 0.000 1.109 226 L HN -0.063 nan 8.230 nan 0.000 0.462 227 P HA 0.080 nan 4.420 nan 0.000 0.266 227 P C -0.793 176.723 177.300 0.359 0.000 1.195 227 P CA -0.110 63.077 63.100 0.145 0.000 0.768 227 P CB 0.604 32.372 31.700 0.114 0.000 0.838 228 T N -0.772 113.906 114.554 0.207 0.000 2.883 228 T HA 0.588 4.934 4.350 -0.008 0.000 0.296 228 T C -0.843 173.885 174.700 0.046 0.000 1.117 228 T CA -0.900 61.294 62.100 0.156 0.000 1.006 228 T CB 1.839 70.796 68.868 0.148 0.000 1.191 228 T HN 0.144 nan 8.240 nan 0.000 0.508 229 E N 1.482 121.670 120.200 -0.019 0.000 2.277 229 E HA 0.573 4.918 4.350 -0.008 0.000 0.266 229 E C -2.509 174.037 176.600 -0.090 0.000 0.901 229 E CA -2.153 54.215 56.400 -0.052 0.000 0.782 229 E CB 2.365 32.019 29.700 -0.076 0.000 1.228 229 E HN 0.516 nan 8.360 nan 0.000 0.424 230 P HA 0.000 nan 4.420 nan 0.000 0.216 230 P CA 0.000 63.075 63.100 -0.042 0.000 0.800 230 P CB 0.000 31.678 31.700 -0.036 0.000 0.726