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 3ab0_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL ScSASGFTFS SYAMSWVRQT PEKRLEWVAS DATA SEQUENCE ISTGGDTHYQ DSVKGRFTTS RDNARNILTL QMSSLRSEDT AMYYcARNRG DATA SEQUENCE WYFDVWGAGT TVTVSSG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.627 176.600 0.045 0.000 1.382 1 E CA 0.000 56.419 56.400 0.032 0.000 0.976 1 E CB 0.000 29.717 29.700 0.028 0.000 0.812 2 V N 3.400 123.341 119.914 0.045 0.000 2.368 2 V HA 0.272 4.392 4.120 -0.001 0.000 0.266 2 V C -0.103 176.030 176.094 0.065 0.000 1.045 2 V CA 0.155 62.498 62.300 0.072 0.000 0.899 2 V CB 0.785 32.632 31.823 0.041 0.000 1.006 2 V HN 0.067 nan 8.190 nan 0.000 0.470 3 K N 5.329 125.788 120.400 0.099 0.000 2.267 3 K HA 0.801 5.121 4.320 -0.001 0.000 0.246 3 K C -1.232 175.432 176.600 0.108 0.000 0.954 3 K CA -0.810 55.525 56.287 0.080 0.000 0.824 3 K CB 2.531 35.069 32.500 0.062 0.000 1.167 3 K HN 0.437 nan 8.250 nan 0.000 0.431 4 L N 2.196 123.464 121.223 0.075 0.000 2.457 4 L HA 0.344 4.683 4.340 -0.001 0.000 0.266 4 L C -1.081 175.823 176.870 0.056 0.000 0.979 4 L CA -1.007 53.871 54.840 0.064 0.000 0.857 4 L CB 1.791 43.861 42.059 0.018 0.000 1.213 4 L HN 0.276 nan 8.230 nan 0.000 0.418 5 V N 2.334 122.277 119.914 0.048 0.000 2.364 5 V HA 0.277 4.396 4.120 -0.001 0.000 0.272 5 V C 0.028 176.163 176.094 0.068 0.000 1.036 5 V CA -0.570 61.764 62.300 0.057 0.000 0.880 5 V CB 1.456 33.304 31.823 0.041 0.000 0.991 5 V HN 0.631 nan 8.190 nan 0.000 0.460 6 E N 3.070 123.330 120.200 0.100 0.000 2.231 6 E HA 0.702 5.052 4.350 -0.001 0.000 0.277 6 E C -0.102 176.563 176.600 0.107 0.000 0.999 6 E CA -0.188 56.300 56.400 0.147 0.000 0.827 6 E CB 1.703 31.528 29.700 0.209 0.000 1.101 6 E HN 0.866 nan 8.360 nan 0.000 0.393 7 S N 0.228 115.989 115.700 0.102 0.000 2.625 7 S HA 0.728 5.197 4.470 -0.001 0.000 0.271 7 S C 0.546 175.155 174.600 0.016 0.000 1.161 7 S CA -0.409 57.819 58.200 0.046 0.000 0.820 7 S CB 1.517 64.736 63.200 0.031 0.000 1.137 7 S HN 0.980 nan 8.310 nan 0.000 0.470 8 G N -0.404 108.384 108.800 -0.020 0.000 2.176 8 G HA2 0.039 3.998 3.960 -0.001 0.000 0.232 8 G HA3 0.039 3.998 3.960 -0.001 0.000 0.232 8 G C 0.498 175.337 174.900 -0.102 0.000 0.986 8 G CA -0.063 45.003 45.100 -0.057 0.000 0.643 8 G HN 1.612 nan 8.290 nan 0.000 0.522 9 G N 0.172 108.915 108.800 -0.096 0.000 2.338 9 G HA2 0.717 4.676 3.960 -0.001 0.000 0.295 9 G HA3 0.717 4.676 3.960 -0.001 0.000 0.295 9 G C 0.505 175.349 174.900 -0.093 0.000 1.132 9 G CA 0.602 45.621 45.100 -0.135 0.000 0.922 9 G HN 1.128 nan 8.290 nan 0.000 0.427 10 G N 0.568 109.307 108.800 -0.101 0.000 3.252 10 G HA2 0.564 4.524 3.960 -0.001 0.000 0.181 10 G HA3 0.564 4.524 3.960 -0.001 0.000 0.181 10 G C -1.209 173.654 174.900 -0.062 0.000 1.187 10 G CA -0.831 44.228 45.100 -0.068 0.000 0.886 10 G HN 0.615 nan 8.290 nan 0.000 0.615 11 L N 0.931 122.127 121.223 -0.047 0.000 2.401 11 L HA 0.567 4.906 4.340 -0.001 0.000 0.263 11 L C -0.521 176.329 176.870 -0.034 0.000 1.004 11 L CA -0.427 54.392 54.840 -0.035 0.000 0.881 11 L CB 1.406 43.452 42.059 -0.023 0.000 1.219 11 L HN 0.180 nan 8.230 nan 0.000 0.441 12 V N 0.936 120.827 119.914 -0.038 0.000 2.769 12 V HA 0.504 4.624 4.120 -0.001 0.000 0.312 12 V C 0.320 176.401 176.094 -0.021 0.000 1.061 12 V CA -1.196 61.084 62.300 -0.032 0.000 0.931 12 V CB 2.210 34.007 31.823 -0.043 0.000 1.010 12 V HN 0.521 nan 8.190 nan 0.000 0.433 13 K N 3.141 123.531 120.400 -0.016 0.000 2.276 13 K HA 0.289 4.609 4.320 -0.001 0.000 0.259 13 K C -2.348 174.248 176.600 -0.007 0.000 1.001 13 K CA -1.180 55.102 56.287 -0.010 0.000 0.927 13 K CB 0.292 32.786 32.500 -0.009 0.000 0.969 13 K HN 0.476 nan 8.250 nan 0.000 0.490 14 P HA -0.012 nan 4.420 nan 0.000 0.268 14 P C 0.173 177.471 177.300 -0.003 0.000 1.205 14 P CA 0.277 63.377 63.100 0.000 0.000 0.771 14 P CB 0.589 32.289 31.700 0.000 0.000 0.858 15 G N 1.294 110.094 108.800 -0.001 0.000 2.142 15 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.225 15 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.225 15 G C 0.424 175.321 174.900 -0.006 0.000 1.015 15 G CA -0.237 44.860 45.100 -0.005 0.000 0.716 15 G HN 0.880 nan 8.290 nan 0.000 0.508 16 G N -1.069 107.728 108.800 -0.005 0.000 2.543 16 G HA2 0.627 4.587 3.960 -0.001 0.000 0.267 16 G HA3 0.627 4.587 3.960 -0.001 0.000 0.267 16 G C 0.257 175.148 174.900 -0.015 0.000 1.406 16 G CA 0.412 45.503 45.100 -0.015 0.000 1.048 16 G HN 0.937 nan 8.290 nan 0.000 0.548 17 S N -0.278 115.404 115.700 -0.031 0.000 2.512 17 S HA 0.220 4.689 4.470 -0.001 0.000 0.161 17 S C -0.566 173.993 174.600 -0.068 0.000 1.383 17 S CA -0.451 57.726 58.200 -0.038 0.000 1.248 17 S CB 0.335 63.518 63.200 -0.029 0.000 1.488 17 S HN 0.435 nan 8.310 nan 0.000 0.382 18 L N 2.259 123.422 121.223 -0.100 0.000 2.466 18 L HA 0.580 4.920 4.340 -0.001 0.000 0.257 18 L C 0.095 176.853 176.870 -0.185 0.000 1.189 18 L CA 0.462 55.217 54.840 -0.142 0.000 0.813 18 L CB 0.527 42.480 42.059 -0.178 0.000 1.118 18 L HN 0.255 nan 8.230 nan 0.000 0.471 19 K N 2.553 122.842 120.400 -0.185 0.000 2.464 19 K HA 0.586 4.906 4.320 -0.001 0.000 0.253 19 K C -1.834 174.638 176.600 -0.214 0.000 0.933 19 K CA -0.653 55.517 56.287 -0.194 0.000 0.801 19 K CB 1.408 33.840 32.500 -0.113 0.000 1.271 19 K HN 0.593 nan 8.250 nan 0.000 0.430 20 L N 1.474 122.539 121.223 -0.264 0.000 2.342 20 L HA 0.526 4.866 4.340 -0.001 0.000 0.271 20 L C -0.388 176.484 176.870 0.003 0.000 1.008 20 L CA -0.829 53.881 54.840 -0.217 0.000 0.818 20 L CB 2.194 43.926 42.059 -0.545 0.000 1.296 20 L HN 0.559 nan 8.230 nan 0.000 0.427 21 S N 0.198 115.981 115.700 0.139 0.000 2.568 21 S HA 0.551 5.021 4.470 -0.001 0.000 0.293 21 S C -1.399 173.367 174.600 0.276 0.000 1.089 21 S CA -0.553 57.764 58.200 0.196 0.000 0.945 21 S CB 2.137 65.385 63.200 0.080 0.000 1.077 21 S HN 0.677 nan 8.310 nan 0.000 0.485 22 c N 2.734 121.449 118.600 0.191 0.000 2.478 22 c HA 0.644 5.214 4.570 -0.001 0.000 0.334 22 c C -0.170 173.912 174.090 -0.014 0.000 1.106 22 c CA -0.430 55.943 56.329 0.072 0.000 1.363 22 c CB -0.362 42.113 42.510 -0.058 0.000 1.941 22 c HN 0.809 nan 8.230 nan 0.000 0.436 23 S N 3.896 119.584 115.700 -0.020 0.000 2.465 23 S HA 0.673 5.142 4.470 -0.001 0.000 0.279 23 S C 0.161 174.726 174.600 -0.059 0.000 1.201 23 S CA -0.225 57.932 58.200 -0.071 0.000 1.053 23 S CB 0.895 64.069 63.200 -0.044 0.000 0.953 23 S HN 1.057 nan 8.310 nan 0.000 0.488 24 A N 3.358 126.091 122.820 -0.146 0.000 2.318 24 A HA 0.804 5.123 4.320 -0.001 0.000 0.324 24 A C -0.025 177.469 177.584 -0.151 0.000 1.170 24 A CA -0.700 51.299 52.037 -0.064 0.000 0.810 24 A CB 0.829 19.807 19.000 -0.037 0.000 1.198 24 A HN 0.856 nan 8.150 nan 0.000 0.484 25 S N 0.614 116.298 115.700 -0.028 0.000 2.579 25 S HA 0.781 5.250 4.470 -0.001 0.000 0.272 25 S C 0.354 175.008 174.600 0.091 0.000 1.141 25 S CA 0.109 58.278 58.200 -0.053 0.000 0.843 25 S CB 1.318 64.502 63.200 -0.027 0.000 1.122 25 S HN 2.575 nan 8.310 nan 0.000 0.468 26 G N 0.209 109.048 108.800 0.065 0.000 2.195 26 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.224 26 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.224 26 G C -0.251 174.811 174.900 0.270 0.000 0.990 26 G CA 0.327 45.523 45.100 0.161 0.000 0.639 26 G HN 1.984 nan 8.290 nan 0.000 0.514 27 F N -1.106 118.873 119.950 0.048 0.000 2.711 27 F HA 0.755 5.282 4.527 -0.000 0.000 0.313 27 F C -0.246 175.640 175.800 0.143 0.000 1.141 27 F CA -0.909 57.142 58.000 0.086 0.000 0.941 27 F CB 0.551 39.573 39.000 0.037 0.000 1.349 27 F HN 0.028 nan 8.300 nan 0.000 0.464 28 T N 2.992 117.685 114.554 0.231 0.000 2.738 28 T HA 0.124 4.474 4.350 -0.001 0.000 0.294 28 T C 0.531 175.329 174.700 0.164 0.000 0.914 28 T CA -0.017 62.147 62.100 0.107 0.000 1.052 28 T CB 0.024 68.969 68.868 0.128 0.000 0.897 28 T HN 0.598 nan 8.240 nan 0.000 0.522 29 F N 3.713 123.502 119.950 -0.269 0.000 2.102 29 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 29 F C 2.531 178.384 175.800 0.089 0.000 1.105 29 F CA 1.939 59.839 58.000 -0.167 0.000 1.239 29 F CB -0.407 38.426 39.000 -0.279 0.000 0.991 29 F HN 0.589 nan 8.300 nan 0.000 0.474 30 S N -1.165 114.562 115.700 0.046 0.000 2.474 30 S HA -0.137 4.332 4.470 -0.001 0.000 0.235 30 S C 2.020 176.564 174.600 -0.093 0.000 0.997 30 S CA 1.155 59.325 58.200 -0.049 0.000 0.949 30 S CB -0.773 62.447 63.200 0.034 0.000 0.766 30 S HN 0.361 nan 8.310 nan 0.000 0.517 31 S N 0.359 116.021 115.700 -0.063 0.000 2.371 31 S HA 0.146 4.616 4.470 -0.001 0.000 0.224 31 S C 0.062 174.474 174.600 -0.313 0.000 1.029 31 S CA 0.561 58.645 58.200 -0.193 0.000 0.978 31 S CB -0.299 62.755 63.200 -0.244 0.000 0.833 31 S HN 0.661 nan 8.310 nan 0.000 0.466 32 Y N 0.912 121.162 120.300 -0.083 0.000 2.334 32 Y HA 0.616 5.165 4.550 -0.001 0.000 0.328 32 Y C 0.488 176.242 175.900 -0.243 0.000 1.130 32 Y CA -1.119 56.895 58.100 -0.143 0.000 1.163 32 Y CB 0.552 38.944 38.460 -0.114 0.000 1.207 32 Y HN 0.091 nan 8.280 nan 0.000 0.471 33 A N 4.113 126.879 122.820 -0.089 0.000 2.366 33 A HA 0.639 4.959 4.320 -0.001 0.000 0.249 33 A C -0.380 177.113 177.584 -0.151 0.000 1.084 33 A CA -0.354 51.586 52.037 -0.163 0.000 0.794 33 A CB 0.220 19.084 19.000 -0.227 0.000 1.034 33 A HN 0.655 nan 8.150 nan 0.000 0.491 34 M N 0.874 120.394 119.600 -0.134 0.000 2.518 34 M HA 0.522 5.002 4.480 -0.001 0.000 0.300 34 M C -0.381 175.902 176.300 -0.027 0.000 1.175 34 M CA -0.273 54.963 55.300 -0.108 0.000 0.890 34 M CB 1.571 34.111 32.600 -0.100 0.000 1.710 34 M HN 0.659 nan 8.290 nan 0.000 0.453 35 S N 0.253 115.900 115.700 -0.088 0.000 2.709 35 S HA 0.765 5.235 4.470 -0.001 0.000 0.302 35 S C -1.900 172.540 174.600 -0.265 0.000 1.127 35 S CA -0.606 57.618 58.200 0.039 0.000 0.905 35 S CB 1.810 65.160 63.200 0.249 0.000 1.151 35 S HN 0.647 nan 8.310 nan 0.000 0.510 36 W N 1.016 122.325 121.300 0.014 0.000 2.715 36 W HA 0.648 5.308 4.660 -0.001 0.000 0.331 36 W C -1.388 175.054 176.519 -0.128 0.000 1.031 36 W CA -0.505 56.808 57.345 -0.052 0.000 1.237 36 W CB 1.485 30.953 29.460 0.012 0.000 1.378 36 W HN 0.299 nan 8.180 nan 0.000 0.454 37 V N 4.438 124.394 119.914 0.070 0.000 2.531 37 V HA 0.562 4.682 4.120 -0.001 0.000 0.301 37 V C -0.066 176.103 176.094 0.124 0.000 1.034 37 V CA -1.222 61.107 62.300 0.049 0.000 0.865 37 V CB 1.527 33.290 31.823 -0.100 0.000 0.995 37 V HN 0.583 nan 8.190 nan 0.000 0.424 38 R N 3.184 123.667 120.500 -0.030 0.000 2.674 38 R HA 0.794 5.134 4.340 -0.001 0.000 0.266 38 R C -0.646 175.655 176.300 0.001 0.000 1.016 38 R CA -0.838 55.133 56.100 -0.216 0.000 1.062 38 R CB 1.677 31.593 30.300 -0.640 0.000 1.142 38 R HN 0.634 nan 8.270 nan 0.000 0.517 39 Q N 1.541 121.327 119.800 -0.022 0.000 2.337 39 Q HA 0.200 4.539 4.340 -0.001 0.000 0.264 39 Q C -0.978 175.034 176.000 0.020 0.000 1.007 39 Q CA -0.637 55.200 55.803 0.056 0.000 0.727 39 Q CB 1.899 30.720 28.738 0.138 0.000 1.256 39 Q HN 0.887 nan 8.270 nan 0.000 0.467 40 T N 0.634 115.204 114.554 0.026 0.000 2.748 40 T HA 0.190 4.540 4.350 -0.001 0.000 0.304 40 T C -1.724 172.997 174.700 0.034 0.000 1.041 40 T CA -1.036 61.081 62.100 0.028 0.000 1.033 40 T CB 0.324 69.210 68.868 0.031 0.000 0.995 40 T HN 0.395 nan 8.240 nan 0.000 0.536 41 P HA -0.055 nan 4.420 nan 0.000 0.219 41 P C 1.464 178.781 177.300 0.029 0.000 1.146 41 P CA 0.837 63.956 63.100 0.031 0.000 0.808 41 P CB 0.047 31.765 31.700 0.030 0.000 0.779 42 E N -0.635 119.583 120.200 0.029 0.000 2.274 42 E HA -0.093 4.256 4.350 -0.001 0.000 0.194 42 E C 0.630 177.248 176.600 0.030 0.000 0.996 42 E CA 0.679 57.095 56.400 0.027 0.000 0.840 42 E CB -0.007 29.710 29.700 0.027 0.000 0.772 42 E HN 0.111 nan 8.360 nan 0.000 0.491 43 K N -0.555 119.866 120.400 0.035 0.000 3.477 43 K HA -0.109 4.210 4.320 -0.001 0.000 0.270 43 K C -0.270 176.358 176.600 0.047 0.000 1.295 43 K CA 0.290 56.601 56.287 0.040 0.000 0.941 43 K CB -1.314 31.205 32.500 0.031 0.000 1.419 43 K HN 0.165 nan 8.250 nan 0.000 0.509 44 R N 1.129 121.658 120.500 0.049 0.000 2.449 44 R HA 0.215 4.555 4.340 -0.001 0.000 0.296 44 R C 0.628 176.976 176.300 0.081 0.000 1.047 44 R CA -0.051 56.086 56.100 0.060 0.000 1.018 44 R CB 0.312 30.645 30.300 0.056 0.000 0.962 44 R HN 0.051 nan 8.270 nan 0.000 0.428 45 L N 2.682 123.968 121.223 0.104 0.000 2.349 45 L HA 0.188 4.527 4.340 -0.001 0.000 0.275 45 L C 0.379 177.356 176.870 0.178 0.000 1.115 45 L CA 0.370 55.304 54.840 0.157 0.000 0.820 45 L CB 0.710 42.876 42.059 0.178 0.000 1.135 45 L HN 0.630 nan 8.230 nan 0.000 0.445 46 E N 3.012 123.325 120.200 0.188 0.000 2.294 46 E HA 0.098 4.447 4.350 -0.001 0.000 0.272 46 E C -1.543 175.190 176.600 0.222 0.000 0.896 46 E CA -0.755 55.758 56.400 0.187 0.000 0.802 46 E CB 1.146 30.904 29.700 0.097 0.000 1.267 46 E HN 0.464 nan 8.360 nan 0.000 0.406 47 W N 5.899 127.281 121.300 0.136 0.000 2.210 47 W HA 0.186 4.846 4.660 -0.000 0.000 0.330 47 W C -0.426 176.184 176.519 0.152 0.000 1.334 47 W CA 0.107 57.541 57.345 0.147 0.000 1.227 47 W CB 0.849 30.454 29.460 0.242 0.000 1.178 47 W HN 0.364 nan 8.180 nan 0.000 0.560 48 V N 4.534 124.086 119.914 -0.603 0.000 2.743 48 V HA 0.504 4.624 4.120 -0.001 0.000 0.237 48 V C 0.739 176.299 176.094 -0.889 0.000 1.113 48 V CA 0.870 62.852 62.300 -0.530 0.000 1.141 48 V CB -0.608 31.179 31.823 -0.060 0.000 0.873 48 V HN 0.777 nan 8.190 nan 0.000 0.486 49 A N -0.907 121.521 122.820 -0.653 0.000 2.608 49 A HA 0.769 5.088 4.320 -0.001 0.000 0.292 49 A C -1.038 176.801 177.584 0.425 0.000 1.066 49 A CA -0.274 51.659 52.037 -0.173 0.000 0.676 49 A CB 1.641 20.665 19.000 0.039 0.000 1.277 49 A HN 0.113 nan 8.150 nan 0.000 0.413 50 S N -0.061 115.984 115.700 0.575 0.000 2.546 50 S HA 0.726 5.196 4.470 -0.001 0.000 0.274 50 S C -1.100 173.684 174.600 0.307 0.000 1.121 50 S CA -0.355 58.165 58.200 0.533 0.000 0.887 50 S CB 1.652 65.276 63.200 0.707 0.000 1.094 50 S HN 0.971 nan 8.310 nan 0.000 0.474 51 I N 2.741 123.420 120.570 0.182 0.000 2.465 51 I HA 0.497 4.667 4.170 -0.001 0.000 0.291 51 I C 0.363 176.499 176.117 0.031 0.000 1.014 51 I CA -0.208 61.157 61.300 0.109 0.000 1.093 51 I CB 1.504 39.568 38.000 0.106 0.000 1.267 51 I HN 0.808 nan 8.210 nan 0.000 0.431 52 S N 3.811 119.532 115.700 0.035 0.000 2.641 52 S HA 0.224 4.694 4.470 -0.001 0.000 0.261 52 S C 1.068 175.632 174.600 -0.060 0.000 1.257 52 S CA 0.083 58.265 58.200 -0.030 0.000 0.983 52 S CB 1.294 64.510 63.200 0.027 0.000 0.990 52 S HN 0.716 nan 8.310 nan 0.000 0.572 53 T N 1.004 115.506 114.554 -0.086 0.000 2.684 53 T HA 0.009 4.358 4.350 -0.001 0.000 0.267 53 T C 1.518 176.189 174.700 -0.049 0.000 1.036 53 T CA 1.760 63.806 62.100 -0.090 0.000 1.148 53 T CB -1.093 67.715 68.868 -0.100 0.000 0.863 53 T HN 0.899 nan 8.240 nan 0.000 0.436 54 G N -0.456 108.327 108.800 -0.027 0.000 3.424 54 G HA2 0.413 4.373 3.960 -0.001 0.000 0.263 54 G HA3 0.413 4.373 3.960 -0.001 0.000 0.263 54 G C 1.104 176.008 174.900 0.008 0.000 1.310 54 G CA 0.221 45.317 45.100 -0.007 0.000 1.089 54 G HN 0.756 nan 8.290 nan 0.000 0.534 55 G N 0.206 109.012 108.800 0.010 0.000 2.212 55 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.266 55 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.266 55 G C 0.192 175.107 174.900 0.024 0.000 0.978 55 G CA 0.166 45.283 45.100 0.029 0.000 0.632 55 G HN 0.521 nan 8.290 nan 0.000 0.537 56 D N 0.760 121.167 120.400 0.011 0.000 2.472 56 D HA 0.392 5.031 4.640 -0.001 0.000 0.237 56 D C 0.376 176.629 176.300 -0.078 0.000 1.141 56 D CA 1.210 55.193 54.000 -0.028 0.000 0.875 56 D CB 1.302 42.099 40.800 -0.005 0.000 1.192 56 D HN 0.158 nan 8.370 nan 0.000 0.450 57 T N 1.230 115.669 114.554 -0.193 0.000 2.856 57 T HA 0.437 4.787 4.350 -0.001 0.000 0.283 57 T C -1.195 173.230 174.700 -0.459 0.000 1.008 57 T CA -0.604 61.368 62.100 -0.214 0.000 0.997 57 T CB 0.617 69.451 68.868 -0.056 0.000 0.992 57 T HN 0.326 nan 8.240 nan 0.000 0.454 58 H N 1.793 120.792 119.070 -0.120 0.000 2.717 58 H HA 0.614 5.169 4.556 -0.000 0.000 0.366 58 H C -1.408 173.806 175.328 -0.189 0.000 1.132 58 H CA -0.453 55.651 56.048 0.094 0.000 1.180 58 H CB 1.345 31.441 29.762 0.557 0.000 1.678 58 H HN 0.533 nan 8.280 nan 0.000 0.537 59 Y N 0.118 120.668 120.300 0.417 0.000 2.524 59 Y HA 0.240 4.790 4.550 -0.001 0.000 0.347 59 Y C -0.043 175.848 175.900 -0.014 0.000 1.005 59 Y CA -1.145 57.009 58.100 0.091 0.000 1.025 59 Y CB 1.952 40.450 38.460 0.064 0.000 1.275 59 Y HN 0.557 nan 8.280 nan 0.000 0.460 60 Q N 1.507 121.158 119.800 -0.249 0.000 2.421 60 Q HA 0.090 4.430 4.340 -0.001 0.000 0.255 60 Q C 0.485 176.501 176.000 0.027 0.000 1.013 60 Q CA 0.278 55.995 55.803 -0.143 0.000 0.895 60 Q CB 0.715 29.268 28.738 -0.308 0.000 1.271 60 Q HN 0.680 nan 8.270 nan 0.000 0.460 61 D N 0.695 121.139 120.400 0.072 0.000 2.106 61 D HA -0.214 4.426 4.640 -0.001 0.000 0.191 61 D C 1.619 177.906 176.300 -0.021 0.000 0.997 61 D CA 2.213 56.237 54.000 0.041 0.000 0.834 61 D CB -0.399 40.431 40.800 0.050 0.000 0.956 61 D HN 0.699 nan 8.370 nan 0.000 0.448 62 S N 0.279 115.952 115.700 -0.044 0.000 2.402 62 S HA -0.119 4.350 4.470 -0.001 0.000 0.229 62 S C 2.131 176.613 174.600 -0.198 0.000 1.021 62 S CA 1.359 59.501 58.200 -0.096 0.000 0.974 62 S CB -0.525 62.629 63.200 -0.077 0.000 0.800 62 S HN 0.259 nan 8.310 nan 0.000 0.484 63 V N -1.706 118.078 119.914 -0.216 0.000 3.650 63 V HA 0.369 4.488 4.120 -0.001 0.000 0.271 63 V C 0.501 176.426 176.094 -0.282 0.000 1.281 63 V CA -0.411 61.656 62.300 -0.389 0.000 1.120 63 V CB -1.051 30.622 31.823 -0.249 0.000 0.856 63 V HN 0.204 nan 8.190 nan 0.000 0.443 64 K N 1.614 121.919 120.400 -0.158 0.000 2.473 64 K HA 0.305 4.625 4.320 -0.001 0.000 0.277 64 K C 1.445 177.912 176.600 -0.222 0.000 1.052 64 K CA 1.268 57.462 56.287 -0.155 0.000 1.114 64 K CB -0.003 32.466 32.500 -0.051 0.000 0.869 64 K HN 0.670 nan 8.250 nan 0.000 0.481 65 G N 3.246 111.858 108.800 -0.312 0.000 2.550 65 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.233 65 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.233 65 G C 1.165 175.941 174.900 -0.206 0.000 1.170 65 G CA 0.471 45.429 45.100 -0.238 0.000 0.693 65 G HN 0.653 nan 8.290 nan 0.000 0.512 66 R N -0.410 119.955 120.500 -0.224 0.000 2.061 66 R HA 0.179 4.519 4.340 -0.001 0.000 0.230 66 R C 0.952 177.244 176.300 -0.013 0.000 1.140 66 R CA 1.255 57.243 56.100 -0.187 0.000 0.940 66 R CB -0.278 29.805 30.300 -0.363 0.000 0.839 66 R HN 0.340 nan 8.270 nan 0.000 0.429 67 F N 0.300 120.163 119.950 -0.145 0.000 2.371 67 F HA 0.306 4.833 4.527 -0.001 0.000 0.329 67 F C 0.721 176.420 175.800 -0.169 0.000 1.107 67 F CA -0.865 57.065 58.000 -0.117 0.000 1.137 67 F CB 1.267 40.234 39.000 -0.054 0.000 1.214 67 F HN -0.161 nan 8.300 nan 0.000 0.536 68 T N 0.489 115.143 114.554 0.165 0.000 3.032 68 T HA 0.430 4.780 4.350 -0.001 0.000 0.312 68 T C -0.935 173.923 174.700 0.264 0.000 1.078 68 T CA -0.423 61.792 62.100 0.193 0.000 1.028 68 T CB 1.311 70.209 68.868 0.051 0.000 1.091 68 T HN 0.798 nan 8.240 nan 0.000 0.457 69 T N 2.446 117.251 114.554 0.418 0.000 2.912 69 T HA 0.837 5.187 4.350 -0.001 0.000 0.288 69 T C -0.617 174.222 174.700 0.231 0.000 1.030 69 T CA -0.071 62.191 62.100 0.270 0.000 1.020 69 T CB 1.092 70.138 68.868 0.296 0.000 1.056 69 T HN 1.137 nan 8.240 nan 0.000 0.480 70 S N 3.113 118.940 115.700 0.211 0.000 2.625 70 S HA 0.831 5.301 4.470 -0.001 0.000 0.271 70 S C -1.150 173.574 174.600 0.207 0.000 1.161 70 S CA -1.212 57.095 58.200 0.179 0.000 0.820 70 S CB 1.759 65.040 63.200 0.135 0.000 1.137 70 S HN 1.101 nan 8.310 nan 0.000 0.470 71 R N -0.136 120.479 120.500 0.191 0.000 2.808 71 R HA 0.792 5.132 4.340 -0.001 0.000 0.272 71 R C -2.256 174.159 176.300 0.191 0.000 0.995 71 R CA -0.701 55.549 56.100 0.250 0.000 0.917 71 R CB 1.571 32.080 30.300 0.348 0.000 1.217 71 R HN 0.612 nan 8.270 nan 0.000 0.471 72 D N 0.343 120.845 120.400 0.171 0.000 2.686 72 D HA 0.267 4.907 4.640 -0.001 0.000 0.249 72 D C -0.251 176.098 176.300 0.081 0.000 1.260 72 D CA -0.661 53.397 54.000 0.096 0.000 0.910 72 D CB 1.519 42.333 40.800 0.024 0.000 1.323 72 D HN 0.560 nan 8.370 nan 0.000 0.561 73 N N 2.518 121.314 118.700 0.160 0.000 2.244 73 N HA -0.094 4.646 4.740 -0.001 0.000 0.183 73 N C 1.464 176.999 175.510 0.042 0.000 1.016 73 N CA 1.109 54.281 53.050 0.204 0.000 0.866 73 N CB -0.008 38.586 38.487 0.178 0.000 0.980 73 N HN 0.530 nan 8.380 nan 0.000 0.430 74 A N 1.177 123.998 122.820 0.003 0.000 1.872 74 A HA -0.001 4.319 4.320 -0.001 0.000 0.214 74 A C 2.264 179.802 177.584 -0.076 0.000 1.187 74 A CA 1.078 53.098 52.037 -0.028 0.000 0.614 74 A CB -0.268 18.724 19.000 -0.014 0.000 0.826 74 A HN 0.057 nan 8.150 nan 0.000 0.442 75 R N -0.550 119.893 120.500 -0.096 0.000 2.236 75 R HA 0.084 4.424 4.340 -0.001 0.000 0.208 75 R C 0.159 176.318 176.300 -0.236 0.000 1.036 75 R CA 0.615 56.637 56.100 -0.129 0.000 1.001 75 R CB -0.571 29.671 30.300 -0.097 0.000 0.896 75 R HN 0.714 nan 8.270 nan 0.000 0.464 76 N N -0.301 118.171 118.700 -0.379 0.000 2.754 76 N HA -0.203 4.537 4.740 -0.001 0.000 0.248 76 N C -1.064 173.951 175.510 -0.825 0.000 1.093 76 N CA 0.316 52.888 53.050 -0.797 0.000 0.699 76 N CB -0.786 37.368 38.487 -0.555 0.000 1.016 76 N HN 0.195 nan 8.380 nan 0.000 0.552 77 I N 1.326 121.572 120.570 -0.539 0.000 2.392 77 I HA 0.308 4.477 4.170 -0.001 0.000 0.295 77 I C -0.002 176.040 176.117 -0.126 0.000 0.985 77 I CA -0.693 60.449 61.300 -0.264 0.000 1.221 77 I CB 1.462 39.402 38.000 -0.101 0.000 1.366 77 I HN -0.015 nan 8.210 nan 0.000 0.467 78 L N 6.502 127.753 121.223 0.047 0.000 2.313 78 L HA 0.558 4.898 4.340 -0.001 0.000 0.283 78 L C -0.500 176.587 176.870 0.362 0.000 1.013 78 L CA 0.315 55.318 54.840 0.273 0.000 0.816 78 L CB 1.685 43.909 42.059 0.276 0.000 1.236 78 L HN 0.509 nan 8.230 nan 0.000 0.419 79 T N 5.836 120.603 114.554 0.355 0.000 2.829 79 T HA 0.559 4.908 4.350 -0.001 0.000 0.280 79 T C -0.984 173.848 174.700 0.220 0.000 0.999 79 T CA -0.255 62.000 62.100 0.258 0.000 0.983 79 T CB 1.499 70.443 68.868 0.127 0.000 0.968 79 T HN 0.488 nan 8.240 nan 0.000 0.446 80 L N 3.490 124.662 121.223 -0.085 0.000 2.408 80 L HA 0.468 4.808 4.340 -0.001 0.000 0.257 80 L C -0.216 176.445 176.870 -0.349 0.000 1.053 80 L CA -0.571 54.039 54.840 -0.383 0.000 0.922 80 L CB 1.078 42.420 42.059 -1.195 0.000 1.261 80 L HN 0.561 nan 8.230 nan 0.000 0.458 81 Q N 3.448 123.155 119.800 -0.155 0.000 2.271 81 Q HA 0.371 4.711 4.340 -0.001 0.000 0.273 81 Q C -0.830 175.076 176.000 -0.156 0.000 1.051 81 Q CA 1.055 56.780 55.803 -0.129 0.000 0.901 81 Q CB 0.609 29.325 28.738 -0.037 0.000 1.174 81 Q HN 0.617 nan 8.270 nan 0.000 0.385 82 M N 2.234 121.706 119.600 -0.212 0.000 2.436 82 M HA 0.550 5.029 4.480 -0.001 0.000 0.331 82 M C -0.636 175.677 176.300 0.021 0.000 1.135 82 M CA -0.643 54.568 55.300 -0.149 0.000 0.987 82 M CB 2.087 34.385 32.600 -0.504 0.000 1.687 82 M HN 0.775 nan 8.290 nan 0.000 0.445 83 S N -0.214 115.585 115.700 0.165 0.000 2.596 83 S HA 0.553 5.023 4.470 -0.001 0.000 0.270 83 S C -0.243 174.398 174.600 0.069 0.000 1.155 83 S CA -0.850 57.394 58.200 0.074 0.000 0.827 83 S CB 1.645 64.861 63.200 0.027 0.000 1.130 83 S HN 0.741 nan 8.310 nan 0.000 0.467 84 S N 0.007 115.719 115.700 0.019 0.000 3.559 84 S HA -0.148 4.322 4.470 -0.001 0.000 0.369 84 S C 0.169 174.763 174.600 -0.010 0.000 0.987 84 S CA 0.470 58.665 58.200 -0.009 0.000 1.187 84 S CB -1.977 61.202 63.200 -0.036 0.000 0.914 84 S HN 0.679 nan 8.310 nan 0.000 0.480 85 L N 1.027 122.271 121.223 0.034 0.000 2.490 85 L HA 0.193 4.533 4.340 -0.001 0.000 0.274 85 L C 1.277 178.155 176.870 0.014 0.000 1.201 85 L CA 0.652 55.528 54.840 0.061 0.000 0.869 85 L CB 0.286 42.399 42.059 0.089 0.000 1.123 85 L HN 0.288 nan 8.230 nan 0.000 0.484 86 R N 1.079 121.581 120.500 0.003 0.000 2.607 86 R HA 0.316 4.656 4.340 -0.001 0.000 0.261 86 R C 0.939 177.254 176.300 0.026 0.000 1.051 86 R CA -0.670 55.428 56.100 -0.003 0.000 1.110 86 R CB 1.299 31.580 30.300 -0.031 0.000 1.158 86 R HN 0.607 nan 8.270 nan 0.000 0.543 87 S N 1.057 116.768 115.700 0.018 0.000 2.428 87 S HA -0.070 4.400 4.470 -0.001 0.000 0.230 87 S C 0.975 175.599 174.600 0.040 0.000 1.014 87 S CA 0.924 59.139 58.200 0.027 0.000 0.957 87 S CB 0.082 63.292 63.200 0.016 0.000 0.784 87 S HN 0.494 nan 8.310 nan 0.000 0.499 88 E N 1.432 121.652 120.200 0.033 0.000 2.511 88 E HA -0.004 4.346 4.350 -0.001 0.000 0.196 88 E C 0.393 177.035 176.600 0.070 0.000 1.066 88 E CA 0.353 56.776 56.400 0.039 0.000 0.871 88 E CB -0.195 29.516 29.700 0.018 0.000 0.863 88 E HN 0.504 nan 8.360 nan 0.000 0.520 89 D N 0.969 121.435 120.400 0.110 0.000 2.347 89 D HA -0.029 4.610 4.640 -0.001 0.000 0.213 89 D C 0.117 176.582 176.300 0.275 0.000 0.985 89 D CA 0.357 54.493 54.000 0.226 0.000 0.879 89 D CB 0.041 41.037 40.800 0.326 0.000 0.919 89 D HN -0.019 nan 8.370 nan 0.000 0.526 90 T N 1.790 116.445 114.554 0.167 0.000 2.738 90 T HA 0.334 4.684 4.350 -0.001 0.000 0.277 90 T C 0.289 175.086 174.700 0.160 0.000 0.981 90 T CA 0.159 62.347 62.100 0.147 0.000 1.211 90 T CB 0.390 69.306 68.868 0.079 0.000 0.932 90 T HN 0.163 nan 8.240 nan 0.000 0.522 91 A N 3.937 126.899 122.820 0.237 0.000 2.483 91 A HA 0.693 5.013 4.320 -0.001 0.000 0.294 91 A C -1.055 176.644 177.584 0.192 0.000 1.077 91 A CA -1.072 51.052 52.037 0.144 0.000 0.633 91 A CB 0.968 19.962 19.000 -0.010 0.000 1.318 91 A HN 0.689 nan 8.150 nan 0.000 0.455 92 M N 1.122 120.742 119.600 0.035 0.000 2.084 92 M HA 0.606 5.086 4.480 -0.001 0.000 0.351 92 M C -1.975 174.252 176.300 -0.121 0.000 1.240 92 M CA 0.138 55.405 55.300 -0.055 0.000 1.083 92 M CB -0.231 32.240 32.600 -0.214 0.000 1.593 92 M HN 0.428 nan 8.290 nan 0.000 0.463 93 Y N 5.772 125.983 120.300 -0.149 0.000 2.594 93 Y HA 0.338 4.887 4.550 -0.000 0.000 0.342 93 Y C -1.083 174.896 175.900 0.132 0.000 1.010 93 Y CA -0.264 57.857 58.100 0.034 0.000 1.270 93 Y CB -0.213 38.266 38.460 0.033 0.000 1.125 93 Y HN 0.524 nan 8.280 nan 0.000 0.513 94 Y N 1.150 121.642 120.300 0.320 0.000 2.309 94 Y HA 0.250 4.799 4.550 -0.000 0.000 0.327 94 Y C 0.533 176.422 175.900 -0.017 0.000 1.172 94 Y CA -0.970 57.256 58.100 0.211 0.000 1.280 94 Y CB 0.795 39.442 38.460 0.312 0.000 1.234 94 Y HN 0.518 nan 8.280 nan 0.000 0.512 95 c N 3.892 122.435 118.600 -0.096 0.000 2.307 95 c HA 0.903 5.472 4.570 -0.001 0.000 0.340 95 c C -0.129 173.664 174.090 -0.495 0.000 1.275 95 c CA -0.466 55.472 56.329 -0.651 0.000 1.811 95 c CB -1.579 40.507 42.510 -0.708 0.000 2.372 95 c HN 0.853 nan 8.230 nan 0.000 0.531 96 A N 6.312 128.751 122.820 -0.635 0.000 2.393 96 A HA 0.724 5.044 4.320 -0.001 0.000 0.306 96 A C -0.543 176.777 177.584 -0.440 0.000 1.050 96 A CA -0.630 50.974 52.037 -0.722 0.000 0.724 96 A CB 0.808 19.015 19.000 -1.322 0.000 1.248 96 A HN 0.951 nan 8.150 nan 0.000 0.424 97 R N 2.228 122.474 120.500 -0.423 0.000 2.234 97 R HA 0.205 4.545 4.340 -0.001 0.000 0.324 97 R C -0.622 175.503 176.300 -0.293 0.000 1.054 97 R CA -0.283 55.592 56.100 -0.375 0.000 0.912 97 R CB 0.138 30.066 30.300 -0.620 0.000 1.030 97 R HN 0.850 nan 8.270 nan 0.000 0.455 98 N N 1.907 120.491 118.700 -0.193 0.000 2.479 98 N HA 0.047 4.787 4.740 -0.001 0.000 0.257 98 N C -0.639 174.722 175.510 -0.247 0.000 1.232 98 N CA 0.340 53.254 53.050 -0.226 0.000 0.920 98 N CB 0.646 38.973 38.487 -0.267 0.000 1.105 98 N HN 0.348 nan 8.380 nan 0.000 0.444 99 R N 1.326 121.632 120.500 -0.323 0.000 2.855 99 R HA 0.380 4.720 4.340 -0.001 0.000 0.261 99 R C 0.155 176.381 176.300 -0.122 0.000 1.826 99 R CA 0.335 56.328 56.100 -0.180 0.000 1.435 99 R CB 0.082 30.247 30.300 -0.224 0.000 1.383 99 R HN 0.813 nan 8.270 nan 0.000 0.583 100 G N 1.434 110.115 108.800 -0.199 0.000 2.523 100 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.271 100 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.271 100 G C -0.070 174.530 174.900 -0.500 0.000 1.146 100 G CA 0.237 45.188 45.100 -0.249 0.000 0.961 100 G HN 0.495 nan 8.290 nan 0.000 0.549 101 W N 0.794 121.895 121.300 -0.332 0.000 2.966 101 W HA 0.571 5.230 4.660 -0.001 0.000 0.406 101 W C 0.437 176.378 176.519 -0.964 0.000 1.027 101 W CA -0.236 56.758 57.345 -0.585 0.000 1.930 101 W CB 0.040 29.192 29.460 -0.514 0.000 1.144 101 W HN 0.598 nan 8.180 nan 0.000 0.626 102 Y N 1.031 120.981 120.300 -0.583 0.000 2.304 102 Y HA 0.481 5.031 4.550 -0.000 0.000 0.328 102 Y C -0.875 174.664 175.900 -0.600 0.000 1.123 102 Y CA -1.957 55.802 58.100 -0.567 0.000 1.218 102 Y CB 0.311 38.643 38.460 -0.214 0.000 1.207 102 Y HN -0.121 nan 8.280 nan 0.000 0.495 103 F N 5.921 125.644 119.950 -0.378 0.000 2.308 103 F HA 0.228 4.755 4.527 -0.000 0.000 0.370 103 F C 0.646 176.106 175.800 -0.567 0.000 1.100 103 F CA -1.130 56.541 58.000 -0.549 0.000 1.108 103 F CB 0.770 39.377 39.000 -0.655 0.000 1.293 103 F HN 0.641 nan 8.300 nan 0.000 0.478 104 D N 0.686 120.714 120.400 -0.620 0.000 2.347 104 D HA 0.000 4.640 4.640 -0.001 0.000 0.213 104 D C 0.063 176.266 176.300 -0.162 0.000 0.985 104 D CA 0.667 54.422 54.000 -0.408 0.000 0.879 104 D CB 0.270 40.812 40.800 -0.430 0.000 0.919 104 D HN 0.188 nan 8.370 nan 0.000 0.526 105 V N 0.722 120.481 119.914 -0.258 0.000 2.525 105 V HA 0.379 4.498 4.120 -0.001 0.000 0.299 105 V C -1.332 174.614 176.094 -0.246 0.000 1.034 105 V CA -0.952 61.237 62.300 -0.186 0.000 0.863 105 V CB 1.559 33.176 31.823 -0.344 0.000 0.999 105 V HN 0.022 nan 8.190 nan 0.000 0.423 106 W N 2.272 123.469 121.300 -0.172 0.000 2.689 106 W HA 0.805 5.465 4.660 -0.001 0.000 0.340 106 W C 0.585 177.032 176.519 -0.121 0.000 1.060 106 W CA -0.432 56.801 57.345 -0.187 0.000 1.218 106 W CB 1.921 31.200 29.460 -0.302 0.000 1.410 106 W HN 0.747 nan 8.180 nan 0.000 0.528 107 G N 0.057 108.959 108.800 0.169 0.000 2.705 107 G HA2 0.513 4.472 3.960 -0.001 0.000 0.299 107 G HA3 0.513 4.472 3.960 -0.001 0.000 0.299 107 G C 0.593 175.663 174.900 0.284 0.000 1.315 107 G CA -0.260 44.942 45.100 0.171 0.000 1.045 107 G HN 0.668 nan 8.290 nan 0.000 0.517 108 A N -1.448 121.504 122.820 0.220 0.000 2.019 108 A HA 0.420 4.740 4.320 -0.001 0.000 0.219 108 A C 1.648 179.407 177.584 0.291 0.000 1.164 108 A CA 1.806 53.976 52.037 0.222 0.000 0.644 108 A CB -1.026 18.054 19.000 0.134 0.000 0.805 108 A HN 2.615 nan 8.150 nan 0.000 0.449 109 G N -1.316 107.654 108.800 0.285 0.000 3.450 109 G HA2 0.028 3.988 3.960 -0.001 0.000 0.668 109 G HA3 0.028 3.988 3.960 -0.001 0.000 0.668 109 G C -0.138 174.772 174.900 0.016 0.000 0.941 109 G CA 0.113 45.265 45.100 0.086 0.000 0.766 109 G HN 0.945 nan 8.290 nan 0.000 0.451 110 T N 1.218 115.811 114.554 0.065 0.000 2.882 110 T HA 0.687 5.037 4.350 -0.001 0.000 0.287 110 T C 0.829 175.541 174.700 0.021 0.000 0.992 110 T CA 0.710 62.837 62.100 0.045 0.000 1.076 110 T CB 1.218 70.121 68.868 0.060 0.000 0.961 110 T HN 1.145 nan 8.240 nan 0.000 0.490 111 T N 3.219 117.771 114.554 -0.002 0.000 2.875 111 T HA 0.641 4.990 4.350 -0.001 0.000 0.284 111 T C -1.076 173.605 174.700 -0.033 0.000 0.995 111 T CA -0.532 61.572 62.100 0.006 0.000 1.060 111 T CB 0.564 69.433 68.868 0.002 0.000 0.967 111 T HN 0.431 nan 8.240 nan 0.000 0.476 112 V N 4.422 124.329 119.914 -0.012 0.000 2.623 112 V HA 0.571 4.691 4.120 -0.001 0.000 0.304 112 V C -0.349 175.741 176.094 -0.007 0.000 1.054 112 V CA -0.760 61.484 62.300 -0.093 0.000 0.882 112 V CB 2.331 33.953 31.823 -0.334 0.000 1.002 112 V HN 1.062 nan 8.190 nan 0.000 0.424 113 T N 3.857 118.398 114.554 -0.022 0.000 2.879 113 T HA 0.669 5.019 4.350 -0.001 0.000 0.290 113 T C -0.752 173.947 174.700 -0.003 0.000 0.993 113 T CA -0.519 61.584 62.100 0.005 0.000 0.975 113 T CB 1.832 70.703 68.868 0.004 0.000 0.981 113 T HN 0.349 nan 8.240 nan 0.000 0.439 114 V N 3.011 122.933 119.914 0.014 0.000 2.540 114 V HA 0.578 4.698 4.120 -0.001 0.000 0.302 114 V C 0.583 176.684 176.094 0.011 0.000 1.035 114 V CA -1.037 61.270 62.300 0.010 0.000 0.873 114 V CB 1.881 33.718 31.823 0.023 0.000 0.992 114 V HN 1.091 nan 8.190 nan 0.000 0.428 115 S N 3.455 119.157 115.700 0.005 0.000 2.608 115 S HA 0.641 5.111 4.470 -0.001 0.000 0.261 115 S C 0.156 174.760 174.600 0.005 0.000 1.314 115 S CA -0.158 58.045 58.200 0.004 0.000 0.992 115 S CB 1.240 64.441 63.200 0.000 0.000 0.935 115 S HN 1.247 nan 8.310 nan 0.000 0.564 116 S N -0.368 115.335 115.700 0.005 0.000 2.570 116 S HA 0.823 5.293 4.470 -0.001 0.000 0.286 116 S C -0.026 174.575 174.600 0.002 0.000 1.099 116 S CA -0.553 57.650 58.200 0.004 0.000 0.913 116 S CB 1.227 64.431 63.200 0.006 0.000 1.085 116 S HN 1.220 nan 8.310 nan 0.000 0.480 117 G N 0.000 108.800 108.800 0.001 0.000 5.446 117 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 117 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 117 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 117 G HN 0.000 nan 8.290 nan 0.000 0.925