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 2b76_1_O DATA FIRST_RESID 1 DATA SEQUENCE TTKRKPYVRP MTSTWWKKLP FYRFYMLREG TAVPAVWFSI ELIFGLFALK DATA SEQUENCE NGPEAWAGFV DFLQNPVIVI INLITLAAAL LHTKTWFELA PKAANIIVKD DATA SEQUENCE EKMGPEPIIK SLWAVTVVAT IVILFVALYW 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.101 62.100 0.002 0.000 1.349 1 T CB 0.000 68.869 68.868 0.002 0.000 0.612 2 T N 0.529 115.085 114.554 0.003 0.000 2.940 2 T HA 0.551 4.901 4.350 -0.000 0.000 0.288 2 T C 0.527 175.230 174.700 0.005 0.000 1.033 2 T CA -0.697 61.406 62.100 0.004 0.000 1.033 2 T CB 1.752 70.621 68.868 0.003 0.000 1.079 2 T HN 0.604 nan 8.240 nan 0.000 0.496 3 K N 0.692 121.096 120.400 0.006 0.000 2.404 3 K HA 0.131 4.451 4.320 -0.000 0.000 0.194 3 K C 0.837 177.444 176.600 0.011 0.000 1.023 3 K CA -0.039 56.252 56.287 0.007 0.000 1.094 3 K CB 0.342 32.846 32.500 0.006 0.000 0.841 3 K HN 0.368 nan 8.250 nan 0.000 0.523 4 R N 0.800 121.307 120.500 0.011 0.000 2.758 4 R HA 0.229 4.568 4.340 -0.000 0.000 0.265 4 R C -1.002 175.311 176.300 0.021 0.000 1.016 4 R CA -0.572 55.538 56.100 0.017 0.000 1.040 4 R CB 0.961 31.270 30.300 0.015 0.000 1.152 4 R HN -0.257 nan 8.270 nan 0.000 0.503 5 K N 2.886 123.306 120.400 0.034 0.000 2.540 5 K HA 0.298 4.618 4.320 -0.000 0.000 0.218 5 K C -2.403 174.233 176.600 0.060 0.000 1.017 5 K CA -1.739 54.576 56.287 0.047 0.000 1.029 5 K CB 1.570 34.114 32.500 0.073 0.000 1.348 5 K HN 0.491 nan 8.250 nan 0.000 0.508 6 P HA -0.007 nan 4.420 nan 0.000 0.263 6 P C -0.686 176.627 177.300 0.021 0.000 1.345 6 P CA -0.148 62.969 63.100 0.029 0.000 1.119 6 P CB -0.398 31.302 31.700 -0.001 0.000 1.363 7 Y N 3.892 124.189 120.300 -0.005 0.000 2.569 7 Y HA 0.136 4.686 4.550 -0.000 0.000 0.332 7 Y C 0.254 176.150 175.900 -0.007 0.000 1.120 7 Y CA 0.096 58.193 58.100 -0.005 0.000 1.416 7 Y CB 0.434 38.891 38.460 -0.004 0.000 1.210 7 Y HN 0.078 nan 8.280 nan 0.000 0.528 8 V N 7.207 126.780 119.914 -0.569 0.000 2.435 8 V HA 0.480 4.600 4.120 -0.000 0.000 0.290 8 V C 0.051 175.939 176.094 -0.343 0.000 1.030 8 V CA -1.192 60.922 62.300 -0.310 0.000 0.881 8 V CB 1.362 33.044 31.823 -0.234 0.000 0.983 8 V HN 0.687 nan 8.190 nan 0.000 0.445 9 R N 3.041 123.518 120.500 -0.039 0.000 2.500 9 R HA 0.497 4.837 4.340 -0.000 0.000 0.275 9 R C -2.272 174.044 176.300 0.027 0.000 1.051 9 R CA -1.419 54.736 56.100 0.091 0.000 1.088 9 R CB 0.715 31.101 30.300 0.143 0.000 1.063 9 R HN 0.558 nan 8.270 nan 0.000 0.511 10 P HA 0.102 nan 4.420 nan 0.000 0.276 10 P C -0.748 176.567 177.300 0.025 0.000 1.230 10 P CA 0.041 63.162 63.100 0.034 0.000 0.776 10 P CB 0.621 32.355 31.700 0.057 0.000 0.888 11 M N 2.956 122.559 119.600 0.005 0.000 2.480 11 M HA 0.140 4.620 4.480 -0.000 0.000 0.320 11 M C 0.240 176.564 176.300 0.039 0.000 1.141 11 M CA -0.286 55.010 55.300 -0.008 0.000 1.102 11 M CB 0.025 32.582 32.600 -0.071 0.000 1.249 11 M HN 0.390 nan 8.290 nan 0.000 0.446 12 T N 0.223 114.818 114.554 0.069 0.000 2.640 12 T HA 0.048 4.398 4.350 -0.000 0.000 0.316 12 T C 1.205 175.989 174.700 0.140 0.000 1.036 12 T CA 0.800 62.942 62.100 0.071 0.000 1.009 12 T CB 0.719 69.601 68.868 0.023 0.000 1.017 12 T HN 0.661 nan 8.240 nan 0.000 0.530 13 S N -0.647 115.077 115.700 0.040 0.000 2.478 13 S HA 0.004 4.474 4.470 -0.000 0.000 0.222 13 S C 1.848 176.245 174.600 -0.338 0.000 1.008 13 S CA 1.047 59.244 58.200 -0.006 0.000 0.928 13 S CB -0.706 62.495 63.200 0.001 0.000 0.781 13 S HN 0.932 nan 8.310 nan 0.000 0.518 14 T N -0.111 114.258 114.554 -0.309 0.000 3.194 14 T HA 0.025 4.375 4.350 -0.000 0.000 0.251 14 T C 1.735 176.089 174.700 -0.575 0.000 1.132 14 T CA 0.142 61.920 62.100 -0.536 0.000 1.028 14 T CB -0.690 68.002 68.868 -0.294 0.000 0.976 14 T HN 0.743 nan 8.240 nan 0.000 0.535 15 W N 2.532 123.573 121.300 -0.432 0.000 2.315 15 W HA -0.213 4.447 4.660 0.000 0.000 0.323 15 W C 1.926 178.303 176.519 -0.236 0.000 1.233 15 W CA 1.161 58.339 57.345 -0.278 0.000 1.267 15 W CB -1.253 28.096 29.460 -0.185 0.000 1.160 15 W HN 0.533 nan 8.180 nan 0.000 0.474 16 W N 2.160 122.659 121.300 -1.335 0.000 2.421 16 W HA -0.054 4.606 4.660 -0.000 0.000 0.270 16 W C 1.923 178.291 176.519 -0.253 0.000 1.233 16 W CA 1.053 57.743 57.345 -1.092 0.000 1.226 16 W CB -1.320 27.242 29.460 -1.496 0.000 1.121 16 W HN 0.075 nan 8.180 nan 0.000 0.579 17 K N 1.507 121.601 120.400 -0.510 0.000 2.209 17 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 17 K C 2.106 178.708 176.600 0.003 0.000 1.048 17 K CA 1.121 57.273 56.287 -0.226 0.000 0.940 17 K CB -0.081 32.081 32.500 -0.562 0.000 0.729 17 K HN -0.170 nan 8.250 nan 0.000 0.451 18 K N 0.692 121.129 120.400 0.062 0.000 1.981 18 K HA -0.146 4.173 4.320 -0.000 0.000 0.227 18 K C 0.677 177.376 176.600 0.164 0.000 1.030 18 K CA 0.728 57.101 56.287 0.143 0.000 1.042 18 K CB -0.757 31.895 32.500 0.253 0.000 0.749 18 K HN 0.105 nan 8.250 nan 0.000 0.445 19 L N 1.907 123.279 121.223 0.248 0.000 2.453 19 L HA 0.041 4.381 4.340 -0.000 0.000 0.272 19 L C -1.815 175.128 176.870 0.121 0.000 1.182 19 L CA -0.990 53.914 54.840 0.107 0.000 0.858 19 L CB 0.213 42.167 42.059 -0.174 0.000 1.120 19 L HN 0.143 nan 8.230 nan 0.000 0.474 20 P HA -0.047 nan 4.420 nan 0.000 0.242 20 P C 0.788 178.208 177.300 0.199 0.000 1.197 20 P CA 0.720 63.857 63.100 0.062 0.000 0.765 20 P CB 0.054 31.815 31.700 0.101 0.000 0.936 21 F N -2.070 117.926 119.950 0.077 0.000 2.582 21 F HA 0.057 4.583 4.527 -0.000 0.000 0.290 21 F C 1.599 177.552 175.800 0.255 0.000 1.115 21 F CA 0.602 58.693 58.000 0.152 0.000 1.445 21 F CB 0.174 39.164 39.000 -0.017 0.000 1.126 21 F HN -0.204 nan 8.300 nan 0.000 0.574 22 Y N 0.375 120.909 120.300 0.391 0.000 2.206 22 Y HA 0.027 4.577 4.550 -0.000 0.000 0.292 22 Y C 2.674 178.694 175.900 0.201 0.000 1.123 22 Y CA 1.106 59.448 58.100 0.403 0.000 1.142 22 Y CB -1.163 37.582 38.460 0.476 0.000 1.006 22 Y HN -0.052 nan 8.280 nan 0.000 0.518 23 R N -0.461 120.185 120.500 0.243 0.000 2.096 23 R HA -0.201 4.139 4.340 -0.000 0.000 0.240 23 R C 1.922 178.109 176.300 -0.189 0.000 1.139 23 R CA 2.007 58.085 56.100 -0.037 0.000 0.952 23 R CB -0.555 29.635 30.300 -0.184 0.000 0.854 23 R HN 0.203 nan 8.270 nan 0.000 0.436 24 F N -0.708 119.231 119.950 -0.018 0.000 2.451 24 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 24 F C 1.968 177.708 175.800 -0.100 0.000 1.101 24 F CA 0.666 58.606 58.000 -0.099 0.000 1.436 24 F CB -0.654 38.260 39.000 -0.144 0.000 1.074 24 F HN 0.162 nan 8.300 nan 0.000 0.553 25 Y N 0.326 120.604 120.300 -0.037 0.000 2.114 25 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 25 Y C 2.311 178.184 175.900 -0.045 0.000 1.143 25 Y CA 1.597 59.690 58.100 -0.013 0.000 1.135 25 Y CB -0.513 38.045 38.460 0.163 0.000 0.980 25 Y HN -0.106 nan 8.280 nan 0.000 0.499 26 M N -0.204 119.197 119.600 -0.332 0.000 2.080 26 M HA -0.188 4.292 4.480 -0.000 0.000 0.260 26 M C 2.324 178.353 176.300 -0.453 0.000 1.068 26 M CA 1.439 56.364 55.300 -0.626 0.000 1.109 26 M CB -1.589 30.494 32.600 -0.863 0.000 1.342 26 M HN 0.505 nan 8.290 nan 0.000 0.405 27 L N 0.468 121.515 121.223 -0.294 0.000 1.956 27 L HA -0.242 4.098 4.340 -0.000 0.000 0.216 27 L C 2.758 179.549 176.870 -0.132 0.000 1.073 27 L CA 1.981 56.717 54.840 -0.172 0.000 0.762 27 L CB -0.643 41.400 42.059 -0.028 0.000 0.889 27 L HN 0.254 nan 8.230 nan 0.000 0.433 28 R N -0.451 119.996 120.500 -0.087 0.000 2.204 28 R HA -0.217 4.123 4.340 -0.000 0.000 0.253 28 R C 1.940 178.182 176.300 -0.096 0.000 1.172 28 R CA 1.872 57.938 56.100 -0.056 0.000 0.994 28 R CB -0.363 29.922 30.300 -0.024 0.000 0.874 28 R HN 0.566 nan 8.270 nan 0.000 0.462 29 E N -0.947 119.112 120.200 -0.235 0.000 2.076 29 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 29 E C 1.937 178.451 176.600 -0.144 0.000 0.979 29 E CA 1.076 57.340 56.400 -0.227 0.000 0.807 29 E CB -0.486 28.955 29.700 -0.432 0.000 0.761 29 E HN 0.540 nan 8.360 nan 0.000 0.454 30 G N 0.952 109.646 108.800 -0.175 0.000 2.507 30 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.221 30 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.221 30 G C 1.633 176.499 174.900 -0.057 0.000 1.119 30 G CA 1.577 46.602 45.100 -0.125 0.000 0.751 30 G HN 0.280 nan 8.290 nan 0.000 0.574 31 T N 0.632 115.168 114.554 -0.031 0.000 2.883 31 T HA -0.186 4.163 4.350 -0.000 0.000 0.266 31 T C 2.450 177.165 174.700 0.026 0.000 1.103 31 T CA 2.060 64.173 62.100 0.022 0.000 1.125 31 T CB -0.293 68.628 68.868 0.088 0.000 0.819 31 T HN 0.464 nan 8.240 nan 0.000 0.536 32 A N -0.313 122.516 122.820 0.016 0.000 1.911 32 A HA 0.161 4.481 4.320 -0.000 0.000 0.212 32 A C 2.416 180.013 177.584 0.021 0.000 1.189 32 A CA 0.960 53.005 52.037 0.013 0.000 0.639 32 A CB -0.638 18.373 19.000 0.017 0.000 0.839 32 A HN 0.372 nan 8.150 nan 0.000 0.449 33 V N 1.585 121.508 119.914 0.014 0.000 2.220 33 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 33 V C -0.044 176.109 176.094 0.099 0.000 1.053 33 V CA 2.914 65.236 62.300 0.035 0.000 1.019 33 V CB -1.602 30.221 31.823 0.000 0.000 0.646 33 V HN 0.464 nan 8.190 nan 0.000 0.455 34 P HA -0.180 nan 4.420 nan 0.000 0.219 34 P C 1.447 178.911 177.300 0.273 0.000 1.146 34 P CA 2.171 65.410 63.100 0.232 0.000 0.808 34 P CB -0.189 31.586 31.700 0.125 0.000 0.779 35 A N 0.118 123.009 122.820 0.118 0.000 2.076 35 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 35 A C 2.287 179.914 177.584 0.070 0.000 1.160 35 A CA 2.217 54.286 52.037 0.054 0.000 0.653 35 A CB -1.374 17.599 19.000 -0.045 0.000 0.801 35 A HN 0.272 nan 8.150 nan 0.000 0.455 36 V N -4.324 115.642 119.914 0.086 0.000 2.922 36 V HA -0.005 4.115 4.120 -0.000 0.000 0.242 36 V C 2.114 178.225 176.094 0.030 0.000 1.094 36 V CA 0.751 63.068 62.300 0.029 0.000 1.106 36 V CB -1.022 30.812 31.823 0.018 0.000 0.799 36 V HN 0.777 nan 8.190 nan 0.000 0.474 37 W N 1.096 122.392 121.300 -0.006 0.000 2.338 37 W HA -0.263 4.397 4.660 -0.000 0.000 0.304 37 W C 2.123 178.656 176.519 0.024 0.000 1.212 37 W CA 1.983 59.322 57.345 -0.009 0.000 1.264 37 W CB -0.902 28.572 29.460 0.024 0.000 1.142 37 W HN 0.377 nan 8.180 nan 0.000 0.512 38 F N 2.432 122.100 119.950 -0.470 0.000 2.161 38 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 38 F C 2.815 178.356 175.800 -0.431 0.000 1.089 38 F CA 2.404 60.089 58.000 -0.524 0.000 1.282 38 F CB -1.040 37.845 39.000 -0.191 0.000 1.010 38 F HN -0.150 nan 8.300 nan 0.000 0.485 39 S N 0.104 115.598 115.700 -0.343 0.000 2.419 39 S HA -0.121 4.348 4.470 -0.000 0.000 0.233 39 S C 2.195 176.502 174.600 -0.489 0.000 1.016 39 S CA 1.284 59.241 58.200 -0.405 0.000 0.974 39 S CB -0.439 62.630 63.200 -0.218 0.000 0.786 39 S HN 0.439 nan 8.310 nan 0.000 0.492 40 I N 0.764 121.020 120.570 -0.523 0.000 2.333 40 I HA -0.110 4.060 4.170 -0.000 0.000 0.246 40 I C 2.431 178.048 176.117 -0.833 0.000 1.106 40 I CA 0.947 61.869 61.300 -0.630 0.000 1.411 40 I CB -0.261 37.401 38.000 -0.563 0.000 1.082 40 I HN 0.336 nan 8.210 nan 0.000 0.420 41 E N 0.785 120.435 120.200 -0.917 0.000 2.033 41 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 41 E C 2.276 178.563 176.600 -0.521 0.000 1.011 41 E CA 1.273 57.234 56.400 -0.733 0.000 0.815 41 E CB -0.148 29.142 29.700 -0.684 0.000 0.755 41 E HN 0.355 nan 8.360 nan 0.000 0.451 42 L N 0.845 121.678 121.223 -0.650 0.000 2.197 42 L HA -0.243 4.096 4.340 -0.000 0.000 0.215 42 L C 2.334 178.949 176.870 -0.426 0.000 1.095 42 L CA 1.296 55.826 54.840 -0.518 0.000 0.764 42 L CB -0.661 41.016 42.059 -0.638 0.000 0.897 42 L HN 0.287 nan 8.230 nan 0.000 0.436 43 I N -1.475 118.824 120.570 -0.453 0.000 2.162 43 I HA -0.286 3.884 4.170 -0.000 0.000 0.238 43 I C 2.461 178.432 176.117 -0.244 0.000 1.076 43 I CA 0.876 61.948 61.300 -0.379 0.000 1.353 43 I CB -0.378 37.410 38.000 -0.353 0.000 1.063 43 I HN 0.046 nan 8.210 nan 0.000 0.408 44 F N 1.648 121.384 119.950 -0.357 0.000 2.087 44 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 44 F C 2.580 178.016 175.800 -0.607 0.000 1.100 44 F CA 1.390 59.176 58.000 -0.357 0.000 1.226 44 F CB -1.856 36.921 39.000 -0.372 0.000 0.983 44 F HN 0.085 nan 8.300 nan 0.000 0.479 45 G N -0.126 108.238 108.800 -0.728 0.000 2.491 45 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 45 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 45 G C 1.744 176.402 174.900 -0.403 0.000 1.180 45 G CA 0.977 45.424 45.100 -1.088 0.000 0.774 45 G HN 0.353 nan 8.290 nan 0.000 0.562 46 L N -0.322 120.718 121.223 -0.306 0.000 2.079 46 L HA 0.135 4.475 4.340 -0.000 0.000 0.210 46 L C 2.519 179.300 176.870 -0.149 0.000 1.081 46 L CA 1.485 56.181 54.840 -0.241 0.000 0.752 46 L CB -0.514 41.318 42.059 -0.378 0.000 0.896 46 L HN 0.306 nan 8.230 nan 0.000 0.433 47 F N -1.456 118.416 119.950 -0.130 0.000 2.407 47 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 47 F C 2.242 177.984 175.800 -0.097 0.000 1.097 47 F CA 0.323 58.266 58.000 -0.095 0.000 1.422 47 F CB -0.046 38.914 39.000 -0.067 0.000 1.067 47 F HN 0.225 nan 8.300 nan 0.000 0.539 48 A N -0.355 122.494 122.820 0.048 0.000 1.943 48 A HA -0.041 4.278 4.320 -0.000 0.000 0.213 48 A C 1.550 179.221 177.584 0.145 0.000 1.181 48 A CA 0.318 52.375 52.037 0.033 0.000 0.653 48 A CB -0.658 18.293 19.000 -0.082 0.000 0.833 48 A HN 0.292 nan 8.150 nan 0.000 0.451 49 L N -0.954 120.379 121.223 0.182 0.000 2.798 49 L HA 0.131 4.471 4.340 -0.000 0.000 0.254 49 L C 1.244 178.158 176.870 0.073 0.000 1.176 49 L CA 0.988 55.950 54.840 0.203 0.000 0.991 49 L CB -0.239 41.921 42.059 0.169 0.000 1.225 49 L HN 0.288 nan 8.230 nan 0.000 0.420 50 K N -1.557 118.900 120.400 0.095 0.000 2.770 50 K HA 0.136 4.456 4.320 -0.000 0.000 0.195 50 K C 0.982 177.617 176.600 0.058 0.000 1.515 50 K CA -0.046 56.288 56.287 0.078 0.000 1.199 50 K CB 0.297 32.892 32.500 0.158 0.000 1.681 50 K HN 0.289 nan 8.250 nan 0.000 0.586 51 N N 1.451 120.187 118.700 0.060 0.000 2.626 51 N HA -0.040 4.700 4.740 -0.000 0.000 0.193 51 N C 0.087 175.617 175.510 0.032 0.000 1.213 51 N CA 1.003 54.064 53.050 0.019 0.000 0.914 51 N CB 0.194 38.676 38.487 -0.008 0.000 0.994 51 N HN 0.406 nan 8.380 nan 0.000 0.447 52 G N 1.463 110.295 108.800 0.052 0.000 2.895 52 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.686 52 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.686 52 G C -1.559 173.400 174.900 0.098 0.000 1.108 52 G CA -0.740 44.391 45.100 0.053 0.000 0.761 52 G HN -0.027 nan 8.290 nan 0.000 0.611 53 P HA -0.248 nan 4.420 nan 0.000 0.219 53 P C 1.303 178.712 177.300 0.182 0.000 1.149 53 P CA 1.783 64.973 63.100 0.151 0.000 0.835 53 P CB 0.223 31.965 31.700 0.070 0.000 0.778 54 E N 0.106 120.375 120.200 0.115 0.000 2.051 54 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 54 E C 2.184 178.853 176.600 0.114 0.000 0.991 54 E CA 1.657 58.115 56.400 0.097 0.000 0.799 54 E CB -0.824 28.911 29.700 0.058 0.000 0.748 54 E HN 0.216 nan 8.360 nan 0.000 0.449 55 A N 1.531 124.419 122.820 0.113 0.000 1.855 55 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 55 A C 2.161 179.837 177.584 0.155 0.000 1.191 55 A CA 1.455 53.553 52.037 0.101 0.000 0.613 55 A CB -1.434 17.606 19.000 0.066 0.000 0.829 55 A HN 0.635 nan 8.150 nan 0.000 0.442 56 W N 1.086 122.421 121.300 0.059 0.000 2.321 56 W HA -0.199 4.461 4.660 -0.000 0.000 0.285 56 W C 1.737 178.364 176.519 0.179 0.000 1.213 56 W CA 2.060 59.474 57.345 0.116 0.000 1.205 56 W CB -0.290 29.216 29.460 0.077 0.000 1.134 56 W HN 0.403 nan 8.180 nan 0.000 0.549 57 A N 0.509 123.394 122.820 0.109 0.000 2.123 57 A HA 0.190 4.509 4.320 -0.000 0.000 0.214 57 A C 2.230 179.788 177.584 -0.044 0.000 1.152 57 A CA 1.257 53.296 52.037 0.004 0.000 0.728 57 A CB -1.149 17.938 19.000 0.144 0.000 0.814 57 A HN 0.314 nan 8.150 nan 0.000 0.464 58 G N -1.566 107.238 108.800 0.007 0.000 2.551 58 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.216 58 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.216 58 G C 1.314 176.240 174.900 0.043 0.000 1.137 58 G CA 0.671 45.788 45.100 0.028 0.000 0.798 58 G HN 0.512 nan 8.290 nan 0.000 0.536 59 F N 1.279 121.100 119.950 -0.216 0.000 2.051 59 F HA -0.150 4.377 4.527 -0.000 0.000 0.296 59 F C 2.580 178.239 175.800 -0.236 0.000 1.122 59 F CA 1.269 59.096 58.000 -0.290 0.000 1.201 59 F CB 0.020 38.702 39.000 -0.531 0.000 0.978 59 F HN -0.006 nan 8.300 nan 0.000 0.472 60 V N 0.464 120.052 119.914 -0.545 0.000 2.568 60 V HA -0.319 3.801 4.120 -0.000 0.000 0.253 60 V C 1.698 177.657 176.094 -0.226 0.000 1.072 60 V CA 2.181 64.175 62.300 -0.511 0.000 1.084 60 V CB -0.829 30.768 31.823 -0.377 0.000 0.676 60 V HN 0.380 nan 8.190 nan 0.000 0.469 61 D N -0.421 119.913 120.400 -0.110 0.000 2.104 61 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 61 D C 1.856 178.155 176.300 -0.001 0.000 0.994 61 D CA 1.261 55.239 54.000 -0.036 0.000 0.830 61 D CB -0.192 40.610 40.800 0.003 0.000 0.959 61 D HN 0.401 nan 8.370 nan 0.000 0.452 62 F N 0.697 120.564 119.950 -0.138 0.000 2.126 62 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 62 F C 1.807 177.524 175.800 -0.138 0.000 1.096 62 F CA 1.212 59.157 58.000 -0.092 0.000 1.255 62 F CB -0.294 38.692 39.000 -0.024 0.000 0.997 62 F HN -0.023 nan 8.300 nan 0.000 0.479 63 L N -0.382 120.870 121.223 0.049 0.000 2.362 63 L HA -0.157 4.183 4.340 -0.000 0.000 0.219 63 L C 2.171 179.005 176.870 -0.061 0.000 1.134 63 L CA 0.931 55.743 54.840 -0.046 0.000 0.807 63 L CB -0.526 41.346 42.059 -0.311 0.000 0.927 63 L HN 0.248 nan 8.230 nan 0.000 0.447 64 Q N -0.827 118.928 119.800 -0.074 0.000 2.398 64 Q HA 0.036 4.376 4.340 -0.000 0.000 0.204 64 Q C 0.352 176.314 176.000 -0.064 0.000 0.932 64 Q CA -0.191 55.576 55.803 -0.060 0.000 0.916 64 Q CB 0.330 29.037 28.738 -0.053 0.000 1.024 64 Q HN 0.396 nan 8.270 nan 0.000 0.504 65 N N 2.142 120.783 118.700 -0.098 0.000 2.359 65 N HA -0.064 4.675 4.740 -0.000 0.000 0.261 65 N C -1.636 173.812 175.510 -0.102 0.000 1.267 65 N CA -0.224 52.750 53.050 -0.126 0.000 0.864 65 N CB 0.910 39.258 38.487 -0.232 0.000 1.063 65 N HN 0.145 nan 8.380 nan 0.000 0.474 66 P HA -0.172 nan 4.420 nan 0.000 0.215 66 P C 1.275 178.535 177.300 -0.067 0.000 1.157 66 P CA 1.349 64.413 63.100 -0.059 0.000 0.874 66 P CB 0.275 31.945 31.700 -0.050 0.000 0.790 67 V N 0.306 120.166 119.914 -0.091 0.000 2.261 67 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 67 V C 2.677 178.715 176.094 -0.093 0.000 1.047 67 V CA 1.674 63.916 62.300 -0.096 0.000 1.015 67 V CB -1.442 30.313 31.823 -0.114 0.000 0.642 67 V HN -0.057 nan 8.190 nan 0.000 0.446 68 I N -0.100 120.391 120.570 -0.131 0.000 2.623 68 I HA -0.152 4.018 4.170 -0.000 0.000 0.261 68 I C 1.936 178.084 176.117 0.052 0.000 1.204 68 I CA 1.103 62.380 61.300 -0.039 0.000 1.444 68 I CB -0.686 37.255 38.000 -0.100 0.000 1.094 68 I HN 0.120 nan 8.210 nan 0.000 0.451 69 V N -0.768 119.146 119.914 0.002 0.000 3.660 69 V HA 0.114 4.234 4.120 -0.000 0.000 0.276 69 V C 1.984 178.086 176.094 0.013 0.000 1.317 69 V CA 0.344 62.662 62.300 0.030 0.000 1.097 69 V CB 0.443 32.276 31.823 0.017 0.000 0.863 69 V HN 0.262 nan 8.190 nan 0.000 0.438 70 I N -0.248 120.314 120.570 -0.014 0.000 2.162 70 I HA -0.196 3.974 4.170 -0.000 0.000 0.238 70 I C 2.253 178.360 176.117 -0.017 0.000 1.076 70 I CA 1.650 62.938 61.300 -0.021 0.000 1.353 70 I CB 0.044 38.020 38.000 -0.039 0.000 1.063 70 I HN 0.203 nan 8.210 nan 0.000 0.408 71 I N 0.837 121.385 120.570 -0.037 0.000 2.113 71 I HA -0.454 3.716 4.170 -0.000 0.000 0.242 71 I C 2.034 178.175 176.117 0.041 0.000 1.057 71 I CA 1.975 63.239 61.300 -0.062 0.000 1.314 71 I CB -0.740 37.171 38.000 -0.147 0.000 1.022 71 I HN 0.401 nan 8.210 nan 0.000 0.408 72 N N 0.362 119.140 118.700 0.130 0.000 2.381 72 N HA -0.097 4.643 4.740 -0.000 0.000 0.182 72 N C 1.950 177.504 175.510 0.074 0.000 1.025 72 N CA 0.696 53.857 53.050 0.185 0.000 0.888 72 N CB 0.129 38.752 38.487 0.226 0.000 0.965 72 N HN 0.347 nan 8.380 nan 0.000 0.438 73 L N 1.018 122.262 121.223 0.036 0.000 2.023 73 L HA -0.100 4.240 4.340 -0.000 0.000 0.205 73 L C 2.272 179.143 176.870 0.001 0.000 1.073 73 L CA 0.808 55.654 54.840 0.009 0.000 0.745 73 L CB -0.342 41.719 42.059 0.004 0.000 0.900 73 L HN 0.134 nan 8.230 nan 0.000 0.435 74 I N -0.198 120.372 120.570 -0.000 0.000 2.229 74 I HA -0.408 3.762 4.170 -0.000 0.000 0.250 74 I C 2.404 178.521 176.117 -0.001 0.000 1.096 74 I CA 1.879 63.174 61.300 -0.009 0.000 1.358 74 I CB -0.423 37.560 38.000 -0.029 0.000 1.047 74 I HN 0.386 nan 8.210 nan 0.000 0.422 75 T N 0.835 115.403 114.554 0.023 0.000 2.777 75 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 75 T C 1.794 176.466 174.700 -0.048 0.000 1.040 75 T CA 0.969 63.087 62.100 0.031 0.000 1.141 75 T CB -0.282 68.672 68.868 0.142 0.000 0.868 75 T HN 0.169 nan 8.240 nan 0.000 0.444 76 L N 1.861 123.046 121.223 -0.064 0.000 2.042 76 L HA 0.053 4.393 4.340 -0.000 0.000 0.210 76 L C 2.606 179.456 176.870 -0.034 0.000 1.076 76 L CA 1.893 56.684 54.840 -0.082 0.000 0.749 76 L CB -1.407 40.616 42.059 -0.059 0.000 0.893 76 L HN 0.235 nan 8.230 nan 0.000 0.432 77 A N -0.447 122.366 122.820 -0.011 0.000 1.883 77 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 77 A C 2.469 180.064 177.584 0.018 0.000 1.186 77 A CA 2.253 54.296 52.037 0.009 0.000 0.624 77 A CB -1.239 17.766 19.000 0.008 0.000 0.822 77 A HN 0.598 nan 8.150 nan 0.000 0.444 78 A N -0.032 122.792 122.820 0.007 0.000 1.842 78 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 78 A C 2.603 180.202 177.584 0.026 0.000 1.206 78 A CA 2.874 54.922 52.037 0.017 0.000 0.630 78 A CB -1.454 17.549 19.000 0.006 0.000 0.839 78 A HN 1.307 nan 8.150 nan 0.000 0.447 79 A N -0.445 122.360 122.820 -0.025 0.000 1.896 79 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 79 A C 2.235 179.837 177.584 0.030 0.000 1.206 79 A CA 1.895 53.897 52.037 -0.059 0.000 0.647 79 A CB -0.882 18.040 19.000 -0.130 0.000 0.828 79 A HN 0.525 nan 8.150 nan 0.000 0.455 80 L N -1.264 119.989 121.223 0.050 0.000 1.990 80 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 80 L C 2.674 179.645 176.870 0.168 0.000 1.072 80 L CA 2.060 56.976 54.840 0.127 0.000 0.755 80 L CB -0.743 41.382 42.059 0.109 0.000 0.889 80 L HN 0.604 nan 8.230 nan 0.000 0.432 81 L N -0.165 121.133 121.223 0.124 0.000 1.971 81 L HA -0.322 4.018 4.340 -0.000 0.000 0.215 81 L C 2.537 179.501 176.870 0.157 0.000 1.072 81 L CA 2.490 57.406 54.840 0.125 0.000 0.758 81 L CB -1.127 40.982 42.059 0.082 0.000 0.889 81 L HN 0.330 nan 8.230 nan 0.000 0.433 82 H N -1.160 117.926 119.070 0.028 0.000 2.321 82 H HA -0.208 4.348 4.556 -0.000 0.000 0.295 82 H C 1.954 177.272 175.328 -0.018 0.000 1.102 82 H CA 2.564 58.617 56.048 0.010 0.000 1.266 82 H CB -0.243 29.482 29.762 -0.062 0.000 1.363 82 H HN 0.495 nan 8.280 nan 0.000 0.492 83 T N 0.889 115.563 114.554 0.200 0.000 2.684 83 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 83 T C 1.917 176.692 174.700 0.126 0.000 1.036 83 T CA 1.610 63.709 62.100 -0.003 0.000 1.148 83 T CB -0.250 68.652 68.868 0.056 0.000 0.863 83 T HN 0.396 nan 8.240 nan 0.000 0.436 84 K N 0.615 121.234 120.400 0.365 0.000 1.978 84 K HA -0.207 4.113 4.320 -0.000 0.000 0.214 84 K C 2.651 179.445 176.600 0.324 0.000 1.049 84 K CA 2.170 58.759 56.287 0.503 0.000 0.939 84 K CB -0.745 31.965 32.500 0.351 0.000 0.721 84 K HN 0.451 nan 8.250 nan 0.000 0.441 85 T N -0.531 114.121 114.554 0.164 0.000 2.652 85 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 85 T C 1.807 176.539 174.700 0.053 0.000 1.039 85 T CA 1.409 63.561 62.100 0.087 0.000 1.153 85 T CB -0.842 68.041 68.868 0.025 0.000 0.863 85 T HN 0.558 nan 8.240 nan 0.000 0.428 86 W N 1.011 122.141 121.300 -0.283 0.000 2.304 86 W HA -0.193 4.467 4.660 -0.000 0.000 0.315 86 W C 1.988 178.390 176.519 -0.196 0.000 1.233 86 W CA 1.586 58.711 57.345 -0.367 0.000 1.261 86 W CB -0.846 28.231 29.460 -0.639 0.000 1.150 86 W HN 0.403 nan 8.180 nan 0.000 0.494 87 F N 0.944 120.991 119.950 0.162 0.000 2.161 87 F HA -0.233 4.294 4.527 -0.000 0.000 0.300 87 F C 2.329 178.147 175.800 0.030 0.000 1.089 87 F CA 1.698 59.730 58.000 0.053 0.000 1.282 87 F CB -0.648 38.307 39.000 -0.074 0.000 1.010 87 F HN -0.065 nan 8.300 nan 0.000 0.485 88 E N 0.289 120.627 120.200 0.230 0.000 2.268 88 E HA -0.148 4.201 4.350 -0.000 0.000 0.195 88 E C 2.009 178.629 176.600 0.032 0.000 0.995 88 E CA 0.824 57.304 56.400 0.134 0.000 0.836 88 E CB -0.104 29.669 29.700 0.121 0.000 0.763 88 E HN 0.516 nan 8.360 nan 0.000 0.491 89 L N -0.033 121.149 121.223 -0.069 0.000 2.286 89 L HA 0.151 4.491 4.340 -0.000 0.000 0.203 89 L C 2.591 179.334 176.870 -0.213 0.000 1.068 89 L CA 0.457 55.197 54.840 -0.166 0.000 0.811 89 L CB -0.467 41.422 42.059 -0.283 0.000 0.989 89 L HN 0.073 nan 8.230 nan 0.000 0.467 90 A N 1.671 124.316 122.820 -0.291 0.000 1.884 90 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 90 A C 0.167 177.702 177.584 -0.081 0.000 1.197 90 A CA 2.231 54.139 52.037 -0.217 0.000 0.637 90 A CB -2.042 16.890 19.000 -0.113 0.000 0.827 90 A HN 0.309 nan 8.150 nan 0.000 0.450 91 P HA -0.217 nan 4.420 nan 0.000 0.216 91 P C 0.853 178.146 177.300 -0.013 0.000 1.157 91 P CA 1.794 64.897 63.100 0.003 0.000 0.880 91 P CB -0.239 31.478 31.700 0.028 0.000 0.791 92 K N -0.397 119.987 120.400 -0.027 0.000 2.699 92 K HA 0.052 4.372 4.320 -0.000 0.000 0.197 92 K C 1.094 177.674 176.600 -0.033 0.000 1.017 92 K CA 0.667 56.939 56.287 -0.026 0.000 1.006 92 K CB -0.619 31.863 32.500 -0.029 0.000 0.819 92 K HN 0.135 nan 8.250 nan 0.000 0.493 93 A N -0.924 121.876 122.820 -0.034 0.000 2.596 93 A HA 0.480 4.800 4.320 -0.000 0.000 0.276 93 A C -0.329 177.247 177.584 -0.015 0.000 0.962 93 A CA -0.204 51.815 52.037 -0.029 0.000 1.010 93 A CB 0.688 19.660 19.000 -0.047 0.000 1.220 93 A HN 0.142 nan 8.150 nan 0.000 0.549 94 A N 0.651 123.467 122.820 -0.008 0.000 2.304 94 A HA 0.643 4.963 4.320 -0.000 0.000 0.314 94 A C -0.338 177.248 177.584 0.002 0.000 1.187 94 A CA -0.473 51.565 52.037 0.002 0.000 0.810 94 A CB 0.350 19.355 19.000 0.009 0.000 1.183 94 A HN 0.310 nan 8.150 nan 0.000 0.487 95 N N 4.230 122.932 118.700 0.003 0.000 3.114 95 N HA 0.253 4.993 4.740 -0.000 0.000 0.289 95 N C -0.655 174.858 175.510 0.005 0.000 1.519 95 N CA -0.255 52.797 53.050 0.003 0.000 1.026 95 N CB 0.147 38.634 38.487 0.001 0.000 1.306 95 N HN 0.614 nan 8.380 nan 0.000 0.495 96 I N 2.030 122.604 120.570 0.007 0.000 2.581 96 I HA 0.283 4.453 4.170 -0.000 0.000 0.288 96 I C 0.274 176.396 176.117 0.007 0.000 1.047 96 I CA -0.398 60.907 61.300 0.008 0.000 1.374 96 I CB 1.361 39.367 38.000 0.011 0.000 1.423 96 I HN 0.205 nan 8.210 nan 0.000 0.549 97 I N 5.628 126.202 120.570 0.007 0.000 2.439 97 I HA 0.304 4.474 4.170 -0.000 0.000 0.283 97 I C -0.417 175.704 176.117 0.006 0.000 1.023 97 I CA -0.621 60.682 61.300 0.006 0.000 1.100 97 I CB 1.759 39.762 38.000 0.005 0.000 1.238 97 I HN 0.246 nan 8.210 nan 0.000 0.445 98 V N 3.286 123.204 119.914 0.006 0.000 2.919 98 V HA 0.649 4.769 4.120 -0.000 0.000 0.316 98 V C 0.577 176.674 176.094 0.005 0.000 1.077 98 V CA -0.813 61.491 62.300 0.006 0.000 0.977 98 V CB 1.582 33.409 31.823 0.007 0.000 1.039 98 V HN 0.818 nan 8.190 nan 0.000 0.441 99 K N 0.840 121.243 120.400 0.005 0.000 1.791 99 K HA -0.257 4.063 4.320 -0.000 0.000 0.140 99 K C 0.117 176.719 176.600 0.004 0.000 1.312 99 K CA 2.278 58.568 56.287 0.004 0.000 0.382 99 K CB -1.029 31.474 32.500 0.004 0.000 0.635 99 K HN 1.054 nan 8.250 nan 0.000 0.838 100 D N 1.266 121.668 120.400 0.003 0.000 2.563 100 D HA 0.208 4.848 4.640 -0.000 0.000 0.237 100 D C -0.462 175.840 176.300 0.003 0.000 1.282 100 D CA 0.094 54.096 54.000 0.003 0.000 0.816 100 D CB 0.523 41.324 40.800 0.002 0.000 1.066 100 D HN 0.218 nan 8.370 nan 0.000 0.501 101 E N 0.615 120.817 120.200 0.003 0.000 2.232 101 E HA 0.356 4.706 4.350 -0.000 0.000 0.265 101 E C -0.040 176.563 176.600 0.004 0.000 1.001 101 E CA -1.035 55.367 56.400 0.003 0.000 0.870 101 E CB 1.336 31.038 29.700 0.004 0.000 1.175 101 E HN -0.195 nan 8.360 nan 0.000 0.407 102 K N 2.463 122.865 120.400 0.004 0.000 2.266 102 K HA 0.184 4.504 4.320 -0.000 0.000 0.274 102 K C -0.165 176.438 176.600 0.005 0.000 1.090 102 K CA -0.204 56.086 56.287 0.004 0.000 0.925 102 K CB 0.451 32.952 32.500 0.003 0.000 1.225 102 K HN 0.461 nan 8.250 nan 0.000 0.458 103 M N 3.246 122.850 119.600 0.007 0.000 2.246 103 M HA 0.081 4.561 4.480 -0.000 0.000 0.327 103 M C 0.347 176.653 176.300 0.010 0.000 1.090 103 M CA 0.999 56.305 55.300 0.009 0.000 1.087 103 M CB 0.293 32.899 32.600 0.010 0.000 1.587 103 M HN 0.969 nan 8.290 nan 0.000 0.444 104 G N 3.318 112.126 108.800 0.012 0.000 2.552 104 G HA2 0.553 4.513 3.960 -0.000 0.000 0.318 104 G HA3 0.553 4.513 3.960 -0.000 0.000 0.318 104 G C -2.159 172.753 174.900 0.020 0.000 1.240 104 G CA -0.853 44.256 45.100 0.015 0.000 1.002 104 G HN 0.527 nan 8.290 nan 0.000 0.493 105 P HA -0.060 nan 4.420 nan 0.000 0.213 105 P C 1.183 178.509 177.300 0.043 0.000 1.170 105 P CA 1.319 64.440 63.100 0.035 0.000 0.889 105 P CB 0.112 31.835 31.700 0.038 0.000 0.782 106 E N 0.580 120.804 120.200 0.039 0.000 2.276 106 E HA -0.221 4.129 4.350 -0.000 0.000 0.226 106 E C -0.447 176.176 176.600 0.039 0.000 1.090 106 E CA 2.151 58.575 56.400 0.039 0.000 0.930 106 E CB -2.280 27.436 29.700 0.026 0.000 0.791 106 E HN 0.467 nan 8.360 nan 0.000 0.467 107 P HA -0.052 nan 4.420 nan 0.000 0.218 107 P C 1.615 178.934 177.300 0.032 0.000 1.152 107 P CA 1.097 64.214 63.100 0.028 0.000 0.826 107 P CB -0.044 31.669 31.700 0.021 0.000 0.790 108 I N -0.158 120.433 120.570 0.036 0.000 2.113 108 I HA -0.240 3.930 4.170 -0.000 0.000 0.238 108 I C 2.525 178.662 176.117 0.034 0.000 1.070 108 I CA 1.430 62.752 61.300 0.036 0.000 1.332 108 I CB -0.764 37.263 38.000 0.045 0.000 1.044 108 I HN -0.205 nan 8.210 nan 0.000 0.402 109 I N 0.658 121.266 120.570 0.063 0.000 2.236 109 I HA -0.383 3.787 4.170 -0.000 0.000 0.249 109 I C 2.593 178.769 176.117 0.099 0.000 1.102 109 I CA 1.533 62.890 61.300 0.094 0.000 1.365 109 I CB -0.511 37.589 38.000 0.167 0.000 1.051 109 I HN 0.190 nan 8.210 nan 0.000 0.420 110 K N 0.029 120.474 120.400 0.076 0.000 2.020 110 K HA -0.212 4.108 4.320 -0.000 0.000 0.212 110 K C 2.403 179.029 176.600 0.043 0.000 1.050 110 K CA 2.030 58.357 56.287 0.066 0.000 0.929 110 K CB -0.228 32.294 32.500 0.036 0.000 0.714 110 K HN 0.189 nan 8.250 nan 0.000 0.443 111 S N 0.686 116.389 115.700 0.005 0.000 2.414 111 S HA 0.074 4.544 4.470 -0.000 0.000 0.227 111 S C 1.812 176.351 174.600 -0.102 0.000 1.022 111 S CA 0.284 58.472 58.200 -0.020 0.000 0.958 111 S CB 0.025 63.222 63.200 -0.005 0.000 0.797 111 S HN 0.219 nan 8.310 nan 0.000 0.493 112 L N -0.728 120.372 121.223 -0.205 0.000 2.191 112 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 112 L C 1.910 178.191 176.870 -0.982 0.000 1.103 112 L CA 1.177 55.718 54.840 -0.499 0.000 0.769 112 L CB -0.294 41.429 42.059 -0.560 0.000 0.908 112 L HN 0.491 nan 8.230 nan 0.000 0.438 113 W N -0.859 120.084 121.300 -0.595 0.000 2.525 113 W HA -0.004 4.656 4.660 -0.000 0.000 0.288 113 W C 2.641 179.030 176.519 -0.217 0.000 1.200 113 W CA 0.785 57.855 57.345 -0.458 0.000 1.349 113 W CB -0.100 29.181 29.460 -0.299 0.000 1.102 113 W HN 0.041 nan 8.180 nan 0.000 0.558 114 A N 0.151 123.019 122.820 0.080 0.000 1.873 114 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 114 A C 1.913 179.514 177.584 0.029 0.000 1.193 114 A CA 2.603 54.674 52.037 0.056 0.000 0.629 114 A CB -1.308 17.709 19.000 0.027 0.000 0.826 114 A HN 0.088 nan 8.150 nan 0.000 0.447 115 V N -0.602 119.301 119.914 -0.018 0.000 2.332 115 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 115 V C 2.710 178.810 176.094 0.011 0.000 1.055 115 V CA 2.525 64.823 62.300 -0.005 0.000 1.038 115 V CB -1.337 30.481 31.823 -0.009 0.000 0.651 115 V HN 0.629 nan 8.190 nan 0.000 0.450 116 T N -0.586 113.958 114.554 -0.016 0.000 2.708 116 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 116 T C 1.944 176.709 174.700 0.108 0.000 1.037 116 T CA 1.657 63.782 62.100 0.041 0.000 1.146 116 T CB -0.184 68.677 68.868 -0.011 0.000 0.865 116 T HN 0.241 nan 8.240 nan 0.000 0.435 117 V N 0.968 120.974 119.914 0.154 0.000 2.407 117 V HA -0.142 3.978 4.120 -0.000 0.000 0.248 117 V C 2.494 178.635 176.094 0.078 0.000 1.055 117 V CA 1.355 63.735 62.300 0.134 0.000 1.049 117 V CB -0.353 31.549 31.823 0.131 0.000 0.662 117 V HN 0.296 nan 8.190 nan 0.000 0.455 118 V N 0.039 119.988 119.914 0.059 0.000 2.223 118 V HA -0.277 3.843 4.120 -0.000 0.000 0.244 118 V C 2.707 178.827 176.094 0.044 0.000 1.045 118 V CA 2.320 64.645 62.300 0.043 0.000 1.000 118 V CB -1.134 30.709 31.823 0.033 0.000 0.635 118 V HN 0.610 nan 8.190 nan 0.000 0.445 119 A N -0.398 122.446 122.820 0.041 0.000 1.892 119 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 119 A C 2.359 179.967 177.584 0.040 0.000 1.188 119 A CA 2.809 54.866 52.037 0.034 0.000 0.631 119 A CB -1.275 17.741 19.000 0.027 0.000 0.822 119 A HN 0.548 nan 8.150 nan 0.000 0.447 120 T N 0.376 114.963 114.554 0.055 0.000 2.721 120 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 120 T C 1.747 176.483 174.700 0.060 0.000 1.038 120 T CA 1.686 63.822 62.100 0.060 0.000 1.145 120 T CB -0.492 68.425 68.868 0.082 0.000 0.858 120 T HN 0.455 nan 8.240 nan 0.000 0.459 121 I N 0.272 120.878 120.570 0.060 0.000 2.130 121 I HA -0.119 4.051 4.170 -0.000 0.000 0.232 121 I C 2.495 178.664 176.117 0.088 0.000 1.064 121 I CA 0.795 62.136 61.300 0.068 0.000 1.338 121 I CB -0.658 37.369 38.000 0.045 0.000 1.084 121 I HN 0.011 nan 8.210 nan 0.000 0.404 122 V N 1.316 121.274 119.914 0.074 0.000 2.418 122 V HA -0.327 3.793 4.120 -0.000 0.000 0.258 122 V C 2.238 178.329 176.094 -0.004 0.000 1.088 122 V CA 1.710 64.051 62.300 0.069 0.000 1.091 122 V CB -0.443 31.402 31.823 0.037 0.000 0.669 122 V HN 0.345 nan 8.190 nan 0.000 0.461 123 I N -1.417 119.152 120.570 -0.001 0.000 2.494 123 I HA -0.053 4.117 4.170 -0.000 0.000 0.250 123 I C 2.155 178.256 176.117 -0.027 0.000 1.112 123 I CA 1.282 62.557 61.300 -0.042 0.000 1.438 123 I CB -0.469 37.520 38.000 -0.019 0.000 1.111 123 I HN 0.276 nan 8.210 nan 0.000 0.431 124 L N -0.141 121.109 121.223 0.045 0.000 2.191 124 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 124 L C 2.376 179.347 176.870 0.168 0.000 1.103 124 L CA 1.179 56.073 54.840 0.091 0.000 0.769 124 L CB -0.465 41.670 42.059 0.126 0.000 0.908 124 L HN 0.184 nan 8.230 nan 0.000 0.438 125 F N -1.177 118.771 119.950 -0.004 0.000 2.512 125 F HA -0.017 4.510 4.527 -0.000 0.000 0.296 125 F C 1.911 177.579 175.800 -0.220 0.000 1.110 125 F CA 0.749 58.757 58.000 0.013 0.000 1.446 125 F CB -0.341 38.618 39.000 -0.070 0.000 1.092 125 F HN -0.248 nan 8.300 nan 0.000 0.554 126 V N 0.877 120.420 119.914 -0.618 0.000 2.244 126 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 126 V C 2.834 178.654 176.094 -0.457 0.000 1.042 126 V CA 2.013 63.786 62.300 -0.879 0.000 1.006 126 V CB -1.370 30.119 31.823 -0.557 0.000 0.641 126 V HN 0.417 nan 8.190 nan 0.000 0.446 127 A N -0.936 121.751 122.820 -0.222 0.000 1.978 127 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 127 A C 2.102 179.621 177.584 -0.109 0.000 1.170 127 A CA 1.800 53.769 52.037 -0.113 0.000 0.636 127 A CB -0.343 18.627 19.000 -0.049 0.000 0.810 127 A HN 0.524 nan 8.150 nan 0.000 0.448 128 L N -3.493 117.652 121.223 -0.130 0.000 2.575 128 L HA 0.124 4.464 4.340 -0.000 0.000 0.228 128 L C 1.907 178.428 176.870 -0.583 0.000 1.075 128 L CA 0.510 55.154 54.840 -0.326 0.000 0.867 128 L CB -0.014 41.806 42.059 -0.398 0.000 1.097 128 L HN 0.461 nan 8.230 nan 0.000 0.485 129 Y N -2.416 117.974 120.300 0.150 0.000 2.539 129 Y HA 0.086 4.636 4.550 -0.000 0.000 0.284 129 Y C 1.428 177.538 175.900 0.350 0.000 1.134 129 Y CA -0.869 57.401 58.100 0.284 0.000 1.251 129 Y CB -0.194 38.551 38.460 0.474 0.000 1.260 129 Y HN -0.024 nan 8.280 nan 0.000 0.528 130 W N 0.000 121.311 121.300 0.019 0.000 2.388 130 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 130 W CA 0.000 57.315 57.345 -0.051 0.000 1.226 130 W CB 0.000 29.364 29.460 -0.160 0.000 1.126 130 W HN 0.000 nan 8.180 nan 0.000 0.535