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 3lr8_1_B DATA FIRST_RESID 7 DATA SEQUENCE TTPWTNPGLA ENFMNSFMQG LSSMPGFTAS QLDDMSTIAQ SMVQSIQSLA DATA SEQUENCE AQGRTSPNKL QALNMAFASS MAQIAASEEG GGSLSTKTSS IASAMSNAFL DATA SEQUENCE QTTGVVNQPF INEITQLVSM FAQAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.575 174.700 -0.208 0.000 1.109 7 T CA 0.000 62.021 62.100 -0.132 0.000 1.349 7 T CB 0.000 68.814 68.868 -0.091 0.000 0.612 8 T N 0.481 114.844 114.554 -0.318 0.000 2.886 8 T HA 0.587 4.938 4.350 0.001 0.000 0.292 8 T C -2.214 172.071 174.700 -0.691 0.000 1.012 8 T CA -1.989 59.741 62.100 -0.616 0.000 0.982 8 T CB 1.946 70.305 68.868 -0.848 0.000 1.018 8 T HN -0.158 nan 8.240 nan 0.000 0.451 9 P HA 0.089 nan 4.420 nan 0.000 0.217 9 P C 0.370 177.454 177.300 -0.360 0.000 1.151 9 P CA 0.840 63.645 63.100 -0.491 0.000 0.828 9 P CB -0.090 31.310 31.700 -0.500 0.000 0.788 10 W N -0.106 121.037 121.300 -0.261 0.000 3.121 10 W HA 0.385 5.045 4.660 -0.001 0.000 0.441 10 W C 0.500 176.948 176.519 -0.120 0.000 0.878 10 W CA 0.097 57.322 57.345 -0.200 0.000 2.101 10 W CB -1.730 27.577 29.460 -0.255 0.000 1.067 10 W HN -0.145 nan 8.180 nan 0.000 0.834 11 T N -3.152 111.322 114.554 -0.134 0.000 3.040 11 T HA 0.084 4.434 4.350 0.001 0.000 0.252 11 T C 0.328 175.014 174.700 -0.023 0.000 1.064 11 T CA 0.193 62.259 62.100 -0.056 0.000 1.110 11 T CB -0.176 68.626 68.868 -0.111 0.000 0.921 11 T HN 0.173 nan 8.240 nan 0.000 0.480 12 N N 1.842 120.521 118.700 -0.035 0.000 2.392 12 N HA 0.422 5.162 4.740 0.001 0.000 0.283 12 N C -2.334 173.176 175.510 -0.000 0.000 1.003 12 N CA -2.288 50.752 53.050 -0.018 0.000 0.892 12 N CB 2.209 40.677 38.487 -0.031 0.000 1.193 12 N HN -0.241 nan 8.380 nan 0.000 0.487 13 P HA -0.043 nan 4.420 nan 0.000 0.216 13 P C 1.114 178.417 177.300 0.006 0.000 1.150 13 P CA 1.135 64.241 63.100 0.010 0.000 0.837 13 P CB 0.084 31.788 31.700 0.005 0.000 0.786 14 G N 0.006 108.806 108.800 0.001 0.000 2.433 14 G HA2 -0.226 3.735 3.960 0.001 0.000 0.216 14 G HA3 -0.226 3.735 3.960 0.001 0.000 0.216 14 G C 1.520 176.425 174.900 0.007 0.000 1.186 14 G CA 0.541 45.641 45.100 0.001 0.000 0.779 14 G HN 0.222 nan 8.290 nan 0.000 0.543 15 L N 0.755 121.981 121.223 0.005 0.000 2.131 15 L HA -0.081 4.260 4.340 0.001 0.000 0.210 15 L C 3.412 180.311 176.870 0.048 0.000 1.092 15 L CA 0.854 55.704 54.840 0.015 0.000 0.759 15 L CB -0.395 41.654 42.059 -0.017 0.000 0.903 15 L HN 0.331 nan 8.230 nan 0.000 0.435 16 A N 0.240 123.084 122.820 0.039 0.000 1.883 16 A HA -0.241 4.079 4.320 0.001 0.000 0.217 16 A C 2.147 179.762 177.584 0.051 0.000 1.186 16 A CA 1.836 53.914 52.037 0.068 0.000 0.624 16 A CB -0.432 18.605 19.000 0.063 0.000 0.822 16 A HN 0.450 nan 8.150 nan 0.000 0.444 17 E N -0.099 120.107 120.200 0.010 0.000 2.051 17 E HA -0.190 4.160 4.350 0.001 0.000 0.192 17 E C 1.898 178.489 176.600 -0.014 0.000 0.991 17 E CA 1.253 57.637 56.400 -0.027 0.000 0.799 17 E CB -0.235 29.451 29.700 -0.023 0.000 0.748 17 E HN 0.547 nan 8.360 nan 0.000 0.449 18 N N 0.457 119.169 118.700 0.019 0.000 2.149 18 N HA -0.184 4.557 4.740 0.001 0.000 0.188 18 N C 1.518 177.053 175.510 0.043 0.000 1.019 18 N CA 0.894 53.958 53.050 0.024 0.000 0.857 18 N CB -0.405 38.101 38.487 0.032 0.000 0.997 18 N HN 0.143 nan 8.380 nan 0.000 0.426 19 F N 1.143 121.053 119.950 -0.067 0.000 2.102 19 F HA -0.075 4.453 4.527 0.001 0.000 0.298 19 F C 2.188 177.953 175.800 -0.058 0.000 1.105 19 F CA 1.221 59.180 58.000 -0.068 0.000 1.239 19 F CB -0.134 38.814 39.000 -0.086 0.000 0.991 19 F HN -0.053 nan 8.300 nan 0.000 0.474 20 M N 0.148 119.705 119.600 -0.072 0.000 2.086 20 M HA -0.237 4.244 4.480 0.001 0.000 0.261 20 M C 1.913 178.131 176.300 -0.136 0.000 1.067 20 M CA 1.613 56.673 55.300 -0.400 0.000 1.116 20 M CB -0.724 31.395 32.600 -0.803 0.000 1.348 20 M HN 0.131 nan 8.290 nan 0.000 0.407 21 N N 0.089 118.731 118.700 -0.097 0.000 2.120 21 N HA -0.133 4.607 4.740 0.001 0.000 0.188 21 N C 1.885 177.371 175.510 -0.040 0.000 1.024 21 N CA 1.593 54.617 53.050 -0.042 0.000 0.852 21 N CB -0.413 38.050 38.487 -0.039 0.000 1.003 21 N HN 0.267 nan 8.380 nan 0.000 0.424 22 S N 0.169 115.827 115.700 -0.070 0.000 2.368 22 S HA -0.107 4.364 4.470 0.001 0.000 0.224 22 S C 1.858 176.390 174.600 -0.113 0.000 1.029 22 S CA 0.645 58.790 58.200 -0.092 0.000 0.988 22 S CB -0.450 62.688 63.200 -0.104 0.000 0.838 22 S HN 0.356 nan 8.310 nan 0.000 0.462 23 F N 1.510 121.295 119.950 -0.275 0.000 2.095 23 F HA -0.093 4.435 4.527 0.001 0.000 0.298 23 F C 2.136 177.893 175.800 -0.071 0.000 1.104 23 F CA 2.083 59.966 58.000 -0.195 0.000 1.232 23 F CB -0.501 38.422 39.000 -0.129 0.000 0.987 23 F HN 0.275 nan 8.300 nan 0.000 0.475 24 M N 0.662 120.264 119.600 0.003 0.000 2.175 24 M HA -0.181 4.299 4.480 0.001 0.000 0.264 24 M C 2.352 178.538 176.300 -0.190 0.000 1.063 24 M CA 1.718 56.963 55.300 -0.092 0.000 1.119 24 M CB -0.863 31.804 32.600 0.112 0.000 1.377 24 M HN 0.435 nan 8.290 nan 0.000 0.415 25 Q N -1.001 118.719 119.800 -0.134 0.000 2.050 25 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 25 Q C 1.913 177.825 176.000 -0.146 0.000 0.980 25 Q CA 1.809 57.544 55.803 -0.112 0.000 0.840 25 Q CB -0.549 28.145 28.738 -0.074 0.000 0.898 25 Q HN 0.628 nan 8.270 nan 0.000 0.424 26 G N 1.116 109.803 108.800 -0.189 0.000 2.418 26 G HA2 -0.270 3.690 3.960 0.001 0.000 0.217 26 G HA3 -0.270 3.690 3.960 0.001 0.000 0.217 26 G C 1.347 176.103 174.900 -0.240 0.000 1.158 26 G CA 0.788 45.775 45.100 -0.187 0.000 0.771 26 G HN 0.358 nan 8.290 nan 0.000 0.545 27 L N 1.209 122.173 121.223 -0.431 0.000 2.079 27 L HA -0.024 4.317 4.340 0.001 0.000 0.210 27 L C 2.921 179.653 176.870 -0.231 0.000 1.081 27 L CA 1.916 56.496 54.840 -0.433 0.000 0.752 27 L CB -0.378 41.208 42.059 -0.789 0.000 0.896 27 L HN 0.164 nan 8.230 nan 0.000 0.433 28 S N -1.845 113.739 115.700 -0.195 0.000 2.465 28 S HA -0.151 4.319 4.470 0.001 0.000 0.241 28 S C 1.854 176.424 174.600 -0.051 0.000 1.000 28 S CA 1.240 59.379 58.200 -0.101 0.000 0.964 28 S CB -0.294 62.855 63.200 -0.084 0.000 0.763 28 S HN 0.560 nan 8.310 nan 0.000 0.512 29 S N -0.200 115.466 115.700 -0.057 0.000 2.568 29 S HA 0.410 4.880 4.470 0.001 0.000 0.232 29 S C 0.192 174.787 174.600 -0.008 0.000 0.975 29 S CA -0.458 57.726 58.200 -0.027 0.000 0.949 29 S CB -0.110 63.071 63.200 -0.032 0.000 0.829 29 S HN 0.281 nan 8.310 nan 0.000 0.479 30 M N 2.836 122.439 119.600 0.005 0.000 2.537 30 M HA 0.521 5.001 4.480 0.001 0.000 0.324 30 M C -2.364 173.993 176.300 0.095 0.000 1.187 30 M CA -2.363 52.964 55.300 0.044 0.000 0.993 30 M CB 1.652 34.277 32.600 0.041 0.000 1.666 30 M HN 0.037 nan 8.290 nan 0.000 0.461 31 P HA 0.299 nan 4.420 nan 0.000 0.274 31 P C 0.420 177.737 177.300 0.027 0.000 1.246 31 P CA 0.134 63.260 63.100 0.044 0.000 0.795 31 P CB 0.765 32.471 31.700 0.009 0.000 1.006 32 G N -0.804 107.950 108.800 -0.076 0.000 2.201 32 G HA2 -0.165 3.796 3.960 0.001 0.000 0.212 32 G HA3 -0.165 3.796 3.960 0.001 0.000 0.212 32 G C -0.391 174.152 174.900 -0.595 0.000 0.994 32 G CA -0.506 44.394 45.100 -0.333 0.000 0.644 32 G HN 0.401 nan 8.290 nan 0.000 0.508 33 F N 2.013 121.961 119.950 -0.003 0.000 2.529 33 F HA 0.623 5.151 4.527 0.001 0.000 0.320 33 F C 0.947 176.746 175.800 -0.001 0.000 1.118 33 F CA -0.156 57.844 58.000 0.001 0.000 0.915 33 F CB 1.884 40.883 39.000 -0.001 0.000 1.161 33 F HN 0.195 nan 8.300 nan 0.000 0.445 34 T N -0.778 113.873 114.554 0.161 0.000 2.788 34 T HA 0.449 4.799 4.350 0.001 0.000 0.287 34 T C 1.262 176.024 174.700 0.104 0.000 1.007 34 T CA -0.167 61.992 62.100 0.098 0.000 1.005 34 T CB 1.364 70.270 68.868 0.064 0.000 1.012 34 T HN 0.712 nan 8.240 nan 0.000 0.530 35 A N 0.891 123.750 122.820 0.064 0.000 1.908 35 A HA -0.074 4.246 4.320 0.001 0.000 0.218 35 A C 2.702 180.313 177.584 0.045 0.000 1.181 35 A CA 2.329 54.394 52.037 0.047 0.000 0.627 35 A CB -1.492 17.526 19.000 0.030 0.000 0.818 35 A HN 0.981 nan 8.150 nan 0.000 0.445 36 S N -0.913 114.816 115.700 0.048 0.000 2.368 36 S HA -0.223 4.248 4.470 0.001 0.000 0.224 36 S C 2.120 176.752 174.600 0.055 0.000 1.029 36 S CA 1.603 59.829 58.200 0.043 0.000 0.988 36 S CB -0.408 62.814 63.200 0.037 0.000 0.838 36 S HN 0.668 nan 8.310 nan 0.000 0.462 37 Q N 0.401 120.252 119.800 0.086 0.000 2.061 37 Q HA -0.058 4.283 4.340 0.001 0.000 0.204 37 Q C 2.302 178.341 176.000 0.065 0.000 0.984 37 Q CA 1.902 57.775 55.803 0.118 0.000 0.846 37 Q CB -0.381 28.500 28.738 0.239 0.000 0.902 37 Q HN 0.531 nan 8.270 nan 0.000 0.421 38 L N 0.606 121.856 121.223 0.045 0.000 2.083 38 L HA -0.216 4.124 4.340 0.001 0.000 0.209 38 L C 1.866 178.734 176.870 -0.003 0.000 1.083 38 L CA 0.789 55.615 54.840 -0.024 0.000 0.752 38 L CB -0.389 41.655 42.059 -0.024 0.000 0.899 38 L HN 0.208 nan 8.230 nan 0.000 0.433 39 D N 0.143 120.553 120.400 0.017 0.000 2.104 39 D HA -0.191 4.449 4.640 0.001 0.000 0.194 39 D C 1.791 178.105 176.300 0.023 0.000 0.994 39 D CA 1.336 55.347 54.000 0.019 0.000 0.830 39 D CB -0.190 40.622 40.800 0.021 0.000 0.959 39 D HN 0.255 nan 8.370 nan 0.000 0.452 40 D N -0.070 120.346 120.400 0.027 0.000 2.104 40 D HA -0.130 4.510 4.640 0.001 0.000 0.194 40 D C 2.230 178.550 176.300 0.033 0.000 0.994 40 D CA 0.814 54.832 54.000 0.030 0.000 0.830 40 D CB -0.257 40.562 40.800 0.033 0.000 0.959 40 D HN 0.261 nan 8.370 nan 0.000 0.452 41 M N 0.079 119.694 119.600 0.026 0.000 2.117 41 M HA -0.120 4.360 4.480 0.001 0.000 0.262 41 M C 2.303 178.658 176.300 0.092 0.000 1.065 41 M CA 0.989 56.315 55.300 0.042 0.000 1.114 41 M CB -0.078 32.516 32.600 -0.010 0.000 1.361 41 M HN -0.133 nan 8.290 nan 0.000 0.408 42 S N -0.074 115.662 115.700 0.060 0.000 2.368 42 S HA -0.123 4.347 4.470 0.001 0.000 0.225 42 S C 1.976 176.614 174.600 0.063 0.000 1.030 42 S CA 1.808 60.046 58.200 0.063 0.000 0.999 42 S CB -0.481 62.737 63.200 0.029 0.000 0.844 42 S HN 0.475 nan 8.310 nan 0.000 0.459 43 T N 2.830 117.414 114.554 0.049 0.000 2.684 43 T HA -0.038 4.312 4.350 0.001 0.000 0.267 43 T C 1.719 176.454 174.700 0.059 0.000 1.036 43 T CA 1.069 63.195 62.100 0.043 0.000 1.148 43 T CB -0.299 68.588 68.868 0.032 0.000 0.863 43 T HN 0.217 nan 8.240 nan 0.000 0.436 44 I N 1.627 122.244 120.570 0.077 0.000 2.252 44 I HA -0.034 4.136 4.170 0.001 0.000 0.245 44 I C 2.910 179.123 176.117 0.161 0.000 1.102 44 I CA 0.848 62.208 61.300 0.099 0.000 1.385 44 I CB -1.764 36.288 38.000 0.086 0.000 1.064 44 I HN 0.173 nan 8.210 nan 0.000 0.414 45 A N 0.378 123.329 122.820 0.218 0.000 1.902 45 A HA -0.270 4.050 4.320 0.001 0.000 0.217 45 A C 2.378 179.995 177.584 0.055 0.000 1.181 45 A CA 1.901 54.072 52.037 0.225 0.000 0.623 45 A CB -0.798 18.384 19.000 0.304 0.000 0.818 45 A HN 0.549 nan 8.150 nan 0.000 0.443 46 Q N -0.391 119.439 119.800 0.051 0.000 2.084 46 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 46 Q C 2.270 178.277 176.000 0.012 0.000 0.978 46 Q CA 1.928 57.741 55.803 0.017 0.000 0.844 46 Q CB -0.252 28.498 28.738 0.020 0.000 0.898 46 Q HN 0.609 nan 8.270 nan 0.000 0.426 47 S N -0.468 115.250 115.700 0.030 0.000 2.368 47 S HA -0.139 4.331 4.470 0.001 0.000 0.225 47 S C 1.968 176.580 174.600 0.020 0.000 1.030 47 S CA 1.349 59.565 58.200 0.026 0.000 0.999 47 S CB -0.091 63.132 63.200 0.037 0.000 0.844 47 S HN 0.401 nan 8.310 nan 0.000 0.459 48 M N 0.863 120.480 119.600 0.028 0.000 2.132 48 M HA 0.007 4.487 4.480 0.001 0.000 0.263 48 M C 2.271 178.546 176.300 -0.041 0.000 1.065 48 M CA 0.967 56.271 55.300 0.006 0.000 1.122 48 M CB -1.564 31.052 32.600 0.026 0.000 1.365 48 M HN 0.227 nan 8.290 nan 0.000 0.411 49 V N 0.647 120.520 119.914 -0.067 0.000 2.287 49 V HA -0.296 3.825 4.120 0.001 0.000 0.248 49 V C 2.419 178.493 176.094 -0.033 0.000 1.053 49 V CA 1.746 64.005 62.300 -0.068 0.000 1.027 49 V CB -0.865 30.916 31.823 -0.070 0.000 0.646 49 V HN 0.517 nan 8.190 nan 0.000 0.447 50 Q N 0.307 120.095 119.800 -0.020 0.000 2.135 50 Q HA -0.216 4.124 4.340 0.001 0.000 0.204 50 Q C 2.476 178.472 176.000 -0.007 0.000 0.981 50 Q CA 2.164 57.961 55.803 -0.010 0.000 0.856 50 Q CB -0.321 28.415 28.738 -0.003 0.000 0.902 50 Q HN 0.845 nan 8.270 nan 0.000 0.425 51 S N 0.389 116.086 115.700 -0.006 0.000 2.368 51 S HA -0.118 4.352 4.470 0.001 0.000 0.224 51 S C 1.956 176.553 174.600 -0.005 0.000 1.029 51 S CA 0.838 59.036 58.200 -0.003 0.000 0.988 51 S CB -0.510 62.691 63.200 0.002 0.000 0.838 51 S HN 0.301 nan 8.310 nan 0.000 0.462 52 I N 2.012 122.575 120.570 -0.011 0.000 2.226 52 I HA -0.230 3.940 4.170 0.001 0.000 0.245 52 I C 3.030 179.143 176.117 -0.007 0.000 1.100 52 I CA 1.543 62.837 61.300 -0.009 0.000 1.374 52 I CB -0.565 37.425 38.000 -0.016 0.000 1.057 52 I HN 0.381 nan 8.210 nan 0.000 0.413 53 Q N 0.068 119.862 119.800 -0.009 0.000 2.061 53 Q HA -0.227 4.113 4.340 0.001 0.000 0.204 53 Q C 2.436 178.434 176.000 -0.004 0.000 0.984 53 Q CA 2.076 57.875 55.803 -0.007 0.000 0.846 53 Q CB -0.281 28.452 28.738 -0.008 0.000 0.902 53 Q HN 0.444 nan 8.270 nan 0.000 0.421 54 S N 0.424 116.122 115.700 -0.003 0.000 2.368 54 S HA -0.113 4.357 4.470 0.001 0.000 0.225 54 S C 1.904 176.504 174.600 -0.000 0.000 1.030 54 S CA 0.811 59.011 58.200 -0.001 0.000 0.999 54 S CB -0.163 63.036 63.200 -0.001 0.000 0.844 54 S HN 0.320 nan 8.310 nan 0.000 0.459 55 L N 0.781 122.004 121.223 0.000 0.000 2.093 55 L HA -0.028 4.312 4.340 0.001 0.000 0.208 55 L C 2.979 179.850 176.870 0.002 0.000 1.085 55 L CA 1.167 56.008 54.840 0.002 0.000 0.755 55 L CB -0.723 41.338 42.059 0.003 0.000 0.904 55 L HN 0.476 nan 8.230 nan 0.000 0.435 56 A N -0.119 122.701 122.820 0.001 0.000 1.898 56 A HA -0.136 4.184 4.320 0.001 0.000 0.216 56 A C 2.487 180.071 177.584 0.001 0.000 1.181 56 A CA 1.553 53.591 52.037 0.001 0.000 0.620 56 A CB -0.593 18.407 19.000 0.000 0.000 0.819 56 A HN 0.401 nan 8.150 nan 0.000 0.442 57 A N 0.331 123.151 122.820 -0.000 0.000 1.972 57 A HA -0.179 4.141 4.320 0.001 0.000 0.219 57 A C 2.068 179.652 177.584 0.000 0.000 1.169 57 A CA 1.546 53.582 52.037 -0.000 0.000 0.635 57 A CB -0.585 18.415 19.000 -0.001 0.000 0.810 57 A HN 0.774 nan 8.150 nan 0.000 0.446 58 Q N -1.493 118.307 119.800 0.001 0.000 2.403 58 Q HA 0.343 4.684 4.340 0.001 0.000 0.203 58 Q C 0.896 176.897 176.000 0.002 0.000 0.932 58 Q CA 0.491 56.294 55.803 0.001 0.000 0.945 58 Q CB -0.303 28.436 28.738 0.001 0.000 1.045 58 Q HN 0.920 nan 8.270 nan 0.000 0.511 59 G N 1.849 110.650 108.800 0.002 0.000 2.198 59 G HA2 -0.298 3.662 3.960 0.001 0.000 0.257 59 G HA3 -0.298 3.662 3.960 0.001 0.000 0.257 59 G C 0.433 175.335 174.900 0.003 0.000 1.042 59 G CA 0.335 45.437 45.100 0.002 0.000 0.791 59 G HN 0.437 nan 8.290 nan 0.000 0.502 60 R N -0.183 120.319 120.500 0.004 0.000 2.508 60 R HA 0.201 4.542 4.340 0.001 0.000 0.300 60 R C 1.487 177.792 176.300 0.007 0.000 0.970 60 R CA 0.524 56.627 56.100 0.005 0.000 1.102 60 R CB 0.477 30.780 30.300 0.005 0.000 1.246 60 R HN 0.555 nan 8.270 nan 0.000 0.539 61 T N -0.658 113.901 114.554 0.008 0.000 2.828 61 T HA 0.411 4.761 4.350 0.001 0.000 0.290 61 T C 0.334 175.043 174.700 0.015 0.000 1.019 61 T CA -0.374 61.734 62.100 0.013 0.000 1.031 61 T CB 1.657 70.533 68.868 0.013 0.000 1.001 61 T HN 0.119 nan 8.240 nan 0.000 0.531 62 S N 0.637 116.350 115.700 0.022 0.000 2.567 62 S HA 0.510 4.981 4.470 0.001 0.000 0.270 62 S C -2.675 171.949 174.600 0.039 0.000 1.152 62 S CA -1.233 56.982 58.200 0.024 0.000 0.835 62 S CB 1.367 64.579 63.200 0.021 0.000 1.115 62 S HN 0.414 nan 8.310 nan 0.000 0.459 63 P HA -0.089 nan 4.420 nan 0.000 0.216 63 P C 1.023 178.381 177.300 0.098 0.000 1.153 63 P CA 1.650 64.794 63.100 0.073 0.000 0.858 63 P CB -0.267 31.463 31.700 0.051 0.000 0.789 64 N N -0.833 117.906 118.700 0.066 0.000 2.166 64 N HA -0.137 4.603 4.740 0.001 0.000 0.186 64 N C 1.657 177.192 175.510 0.041 0.000 1.019 64 N CA 0.956 54.040 53.050 0.057 0.000 0.856 64 N CB -0.199 38.311 38.487 0.039 0.000 0.993 64 N HN 0.193 nan 8.380 nan 0.000 0.426 65 K N 0.644 121.065 120.400 0.035 0.000 2.062 65 K HA -0.012 4.308 4.320 0.001 0.000 0.205 65 K C 1.910 178.521 176.600 0.017 0.000 1.051 65 K CA 0.741 57.041 56.287 0.021 0.000 0.941 65 K CB -0.039 32.472 32.500 0.017 0.000 0.719 65 K HN 0.150 nan 8.250 nan 0.000 0.440 66 L N 0.999 122.248 121.223 0.043 0.000 2.093 66 L HA -0.189 4.152 4.340 0.001 0.000 0.208 66 L C 2.782 179.651 176.870 -0.002 0.000 1.085 66 L CA 1.137 56.009 54.840 0.052 0.000 0.755 66 L CB -0.363 41.761 42.059 0.109 0.000 0.904 66 L HN 0.292 nan 8.230 nan 0.000 0.435 67 Q N 0.227 120.041 119.800 0.023 0.000 2.135 67 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 67 Q C 2.256 178.105 176.000 -0.251 0.000 0.981 67 Q CA 1.841 57.504 55.803 -0.232 0.000 0.856 67 Q CB -0.037 28.719 28.738 0.030 0.000 0.902 67 Q HN 0.525 nan 8.270 nan 0.000 0.425 68 A N 0.543 123.305 122.820 -0.096 0.000 1.898 68 A HA -0.102 4.218 4.320 0.001 0.000 0.216 68 A C 2.020 179.568 177.584 -0.059 0.000 1.181 68 A CA 0.966 52.966 52.037 -0.061 0.000 0.620 68 A CB -0.558 18.430 19.000 -0.020 0.000 0.819 68 A HN 0.437 nan 8.150 nan 0.000 0.442 69 L N -0.513 120.679 121.223 -0.052 0.000 2.093 69 L HA -0.183 4.157 4.340 0.001 0.000 0.208 69 L C 2.503 179.358 176.870 -0.026 0.000 1.085 69 L CA 1.653 56.479 54.840 -0.025 0.000 0.755 69 L CB -0.625 41.425 42.059 -0.016 0.000 0.904 69 L HN 0.554 nan 8.230 nan 0.000 0.435 70 N N 0.376 118.995 118.700 -0.136 0.000 2.120 70 N HA -0.263 4.477 4.740 0.001 0.000 0.188 70 N C 1.821 177.295 175.510 -0.059 0.000 1.024 70 N CA 1.441 54.379 53.050 -0.186 0.000 0.852 70 N CB -0.062 38.002 38.487 -0.705 0.000 1.003 70 N HN 0.100 nan 8.380 nan 0.000 0.424 71 M N 0.111 119.637 119.600 -0.123 0.000 2.254 71 M HA 0.224 4.704 4.480 0.001 0.000 0.265 71 M C 1.808 178.113 176.300 0.009 0.000 1.066 71 M CA 1.146 56.435 55.300 -0.019 0.000 1.123 71 M CB -0.548 32.029 32.600 -0.038 0.000 1.388 71 M HN 0.220 nan 8.290 nan 0.000 0.425 72 A N -0.065 122.766 122.820 0.019 0.000 1.883 72 A HA -0.193 4.128 4.320 0.001 0.000 0.217 72 A C 2.118 179.742 177.584 0.067 0.000 1.186 72 A CA 1.978 54.038 52.037 0.037 0.000 0.624 72 A CB -1.400 17.623 19.000 0.038 0.000 0.822 72 A HN 0.672 nan 8.150 nan 0.000 0.444 73 F N 1.037 120.958 119.950 -0.047 0.000 2.075 73 F HA -0.030 4.498 4.527 0.001 0.000 0.297 73 F C 2.475 178.226 175.800 -0.083 0.000 1.113 73 F CA 1.415 59.383 58.000 -0.053 0.000 1.218 73 F CB -0.662 38.311 39.000 -0.045 0.000 0.984 73 F HN 0.231 nan 8.300 nan 0.000 0.472 74 A N 0.116 122.737 122.820 -0.332 0.000 1.933 74 A HA -0.175 4.145 4.320 0.001 0.000 0.218 74 A C 2.365 179.755 177.584 -0.325 0.000 1.175 74 A CA 2.216 53.962 52.037 -0.485 0.000 0.628 74 A CB -1.443 17.490 19.000 -0.111 0.000 0.814 74 A HN 0.579 nan 8.150 nan 0.000 0.444 75 S N 0.394 116.011 115.700 -0.138 0.000 2.387 75 S HA -0.165 4.306 4.470 0.001 0.000 0.226 75 S C 2.147 176.771 174.600 0.040 0.000 1.026 75 S CA 1.586 59.808 58.200 0.037 0.000 0.972 75 S CB -0.920 62.353 63.200 0.123 0.000 0.814 75 S HN 0.947 nan 8.310 nan 0.000 0.477 76 S N 2.335 117.989 115.700 -0.078 0.000 2.382 76 S HA -0.080 4.390 4.470 0.001 0.000 0.228 76 S C 2.027 176.562 174.600 -0.108 0.000 1.027 76 S CA 1.315 59.464 58.200 -0.085 0.000 0.991 76 S CB -0.665 62.497 63.200 -0.062 0.000 0.823 76 S HN 0.373 nan 8.310 nan 0.000 0.469 77 M N 1.978 121.429 119.600 -0.248 0.000 2.132 77 M HA 0.145 4.625 4.480 0.001 0.000 0.263 77 M C 2.735 179.009 176.300 -0.042 0.000 1.065 77 M CA 1.569 56.738 55.300 -0.218 0.000 1.122 77 M CB -1.997 30.302 32.600 -0.502 0.000 1.365 77 M HN 0.561 nan 8.290 nan 0.000 0.411 78 A N -0.322 122.491 122.820 -0.010 0.000 1.902 78 A HA -0.216 4.104 4.320 0.001 0.000 0.217 78 A C 2.150 179.907 177.584 0.288 0.000 1.181 78 A CA 1.930 54.041 52.037 0.123 0.000 0.623 78 A CB -0.670 18.363 19.000 0.054 0.000 0.818 78 A HN 0.482 nan 8.150 nan 0.000 0.443 79 Q N -0.044 119.920 119.800 0.274 0.000 2.046 79 Q HA -0.114 4.227 4.340 0.001 0.000 0.200 79 Q C 1.848 177.878 176.000 0.050 0.000 0.975 79 Q CA 1.677 57.526 55.803 0.075 0.000 0.836 79 Q CB -0.351 28.247 28.738 -0.233 0.000 0.896 79 Q HN 0.531 nan 8.270 nan 0.000 0.428 80 I N 0.554 121.148 120.570 0.040 0.000 2.118 80 I HA -0.317 3.853 4.170 0.001 0.000 0.241 80 I C 2.177 178.370 176.117 0.127 0.000 1.070 80 I CA 1.649 62.984 61.300 0.060 0.000 1.327 80 I CB -1.560 36.467 38.000 0.044 0.000 1.034 80 I HN 0.376 nan 8.210 nan 0.000 0.405 81 A N 0.607 123.540 122.820 0.188 0.000 1.908 81 A HA -0.160 4.160 4.320 0.001 0.000 0.218 81 A C 2.477 180.161 177.584 0.167 0.000 1.181 81 A CA 2.160 54.372 52.037 0.292 0.000 0.627 81 A CB -0.744 18.483 19.000 0.378 0.000 0.818 81 A HN 0.476 nan 8.150 nan 0.000 0.445 82 A N -1.425 121.483 122.820 0.147 0.000 2.016 82 A HA 0.101 4.421 4.320 0.001 0.000 0.217 82 A C 2.329 179.958 177.584 0.076 0.000 1.162 82 A CA 1.713 53.818 52.037 0.114 0.000 0.662 82 A CB -0.410 18.694 19.000 0.173 0.000 0.812 82 A HN 0.420 nan 8.150 nan 0.000 0.450 83 S N -0.283 115.456 115.700 0.064 0.000 2.421 83 S HA 0.026 4.496 4.470 0.001 0.000 0.224 83 S C 0.493 175.114 174.600 0.034 0.000 1.035 83 S CA 0.140 58.360 58.200 0.033 0.000 0.953 83 S CB 0.004 63.210 63.200 0.011 0.000 0.810 83 S HN 0.665 nan 8.310 nan 0.000 0.497 84 E N 2.509 122.741 120.200 0.053 0.000 2.044 84 E HA 0.168 4.519 4.350 0.001 0.000 0.282 84 E C -0.588 176.034 176.600 0.037 0.000 1.031 84 E CA -0.229 56.201 56.400 0.050 0.000 0.824 84 E CB 0.602 30.347 29.700 0.075 0.000 1.076 84 E HN 0.252 nan 8.360 nan 0.000 0.395 85 E N 1.367 121.578 120.200 0.018 0.000 2.374 85 E HA 0.377 4.727 4.350 0.001 0.000 0.260 85 E C 0.657 177.254 176.600 -0.006 0.000 1.101 85 E CA 0.018 56.418 56.400 0.001 0.000 0.907 85 E CB 1.146 30.846 29.700 -0.001 0.000 1.014 85 E HN 0.732 nan 8.360 nan 0.000 0.427 86 G N -0.692 108.093 108.800 -0.026 0.000 2.690 86 G HA2 0.192 4.152 3.960 0.001 0.000 0.686 86 G HA3 0.192 4.152 3.960 0.001 0.000 0.686 86 G C 0.541 175.410 174.900 -0.052 0.000 1.277 86 G CA -0.088 44.995 45.100 -0.029 0.000 0.799 86 G HN 1.100 nan 8.290 nan 0.000 0.613 87 G N -1.214 107.554 108.800 -0.053 0.000 2.176 87 G HA2 0.538 4.498 3.960 0.001 0.000 0.232 87 G HA3 0.538 4.498 3.960 0.001 0.000 0.232 87 G C 1.589 176.417 174.900 -0.120 0.000 0.986 87 G CA 0.890 45.949 45.100 -0.068 0.000 0.643 87 G HN 3.235 nan 8.290 nan 0.000 0.522 88 G N -1.422 107.303 108.800 -0.126 0.000 2.345 88 G HA2 0.579 4.539 3.960 0.001 0.000 0.310 88 G HA3 0.579 4.539 3.960 0.001 0.000 0.310 88 G C -0.059 174.756 174.900 -0.142 0.000 1.476 88 G CA 0.587 45.603 45.100 -0.140 0.000 0.978 88 G HN 1.959 nan 8.290 nan 0.000 0.656 89 S N -0.343 115.291 115.700 -0.110 0.000 2.584 89 S HA 0.364 4.834 4.470 0.001 0.000 0.270 89 S C 1.634 176.172 174.600 -0.103 0.000 1.346 89 S CA 0.288 58.437 58.200 -0.085 0.000 1.018 89 S CB 1.407 64.572 63.200 -0.058 0.000 0.899 89 S HN 1.684 nan 8.310 nan 0.000 0.542 90 L N 2.467 123.648 121.223 -0.070 0.000 2.079 90 L HA -0.113 4.227 4.340 0.001 0.000 0.210 90 L C 2.764 179.606 176.870 -0.046 0.000 1.081 90 L CA 2.518 57.325 54.840 -0.056 0.000 0.752 90 L CB -1.221 40.822 42.059 -0.027 0.000 0.896 90 L HN 1.027 nan 8.230 nan 0.000 0.433 91 S N -2.611 113.066 115.700 -0.038 0.000 2.370 91 S HA -0.217 4.253 4.470 0.001 0.000 0.226 91 S C 1.870 176.454 174.600 -0.026 0.000 1.033 91 S CA 1.737 59.922 58.200 -0.025 0.000 1.011 91 S CB -1.206 61.982 63.200 -0.020 0.000 0.852 91 S HN 0.534 nan 8.310 nan 0.000 0.457 92 T N 2.271 116.792 114.554 -0.054 0.000 2.737 92 T HA 0.018 4.368 4.350 0.001 0.000 0.265 92 T C 1.811 176.464 174.700 -0.079 0.000 1.038 92 T CA 1.428 63.490 62.100 -0.063 0.000 1.144 92 T CB -0.281 68.534 68.868 -0.089 0.000 0.866 92 T HN 0.492 nan 8.240 nan 0.000 0.434 93 K N 0.773 121.066 120.400 -0.179 0.000 2.044 93 K HA -0.117 4.203 4.320 0.001 0.000 0.210 93 K C 2.586 179.259 176.600 0.120 0.000 1.049 93 K CA 1.762 57.924 56.287 -0.209 0.000 0.927 93 K CB -0.484 31.828 32.500 -0.313 0.000 0.713 93 K HN 0.277 nan 8.250 nan 0.000 0.443 94 T N 0.370 114.964 114.554 0.067 0.000 2.746 94 T HA -0.175 4.175 4.350 0.001 0.000 0.267 94 T C 2.063 176.821 174.700 0.096 0.000 1.039 94 T CA 1.718 63.869 62.100 0.084 0.000 1.142 94 T CB -0.299 68.588 68.868 0.033 0.000 0.866 94 T HN 0.233 nan 8.240 nan 0.000 0.444 95 S N 0.669 116.412 115.700 0.072 0.000 2.368 95 S HA -0.096 4.374 4.470 0.001 0.000 0.224 95 S C 2.344 177.008 174.600 0.107 0.000 1.029 95 S CA 1.454 59.698 58.200 0.074 0.000 0.988 95 S CB -0.471 62.756 63.200 0.044 0.000 0.838 95 S HN 0.427 nan 8.310 nan 0.000 0.462 96 S N 1.291 117.073 115.700 0.137 0.000 2.368 96 S HA 0.055 4.525 4.470 0.001 0.000 0.224 96 S C 1.752 176.462 174.600 0.183 0.000 1.029 96 S CA 1.286 59.587 58.200 0.169 0.000 0.988 96 S CB -0.430 62.934 63.200 0.274 0.000 0.838 96 S HN 0.516 nan 8.310 nan 0.000 0.462 97 I N 1.620 122.349 120.570 0.264 0.000 2.179 97 I HA -0.250 3.920 4.170 0.001 0.000 0.242 97 I C 2.684 178.985 176.117 0.307 0.000 1.088 97 I CA 1.158 62.648 61.300 0.317 0.000 1.357 97 I CB -0.451 37.732 38.000 0.306 0.000 1.051 97 I HN 0.279 nan 8.210 nan 0.000 0.409 98 A N -0.026 122.919 122.820 0.209 0.000 1.902 98 A HA -0.207 4.114 4.320 0.001 0.000 0.217 98 A C 2.457 180.167 177.584 0.210 0.000 1.181 98 A CA 2.287 54.444 52.037 0.199 0.000 0.623 98 A CB -0.716 18.363 19.000 0.133 0.000 0.818 98 A HN 0.419 nan 8.150 nan 0.000 0.443 99 S N -0.067 115.727 115.700 0.156 0.000 2.383 99 S HA 0.030 4.500 4.470 0.001 0.000 0.227 99 S C 2.268 176.937 174.600 0.115 0.000 1.026 99 S CA 1.046 59.320 58.200 0.124 0.000 0.981 99 S CB -0.423 62.824 63.200 0.079 0.000 0.818 99 S HN 0.791 nan 8.310 nan 0.000 0.472 100 A N 1.812 124.681 122.820 0.080 0.000 1.930 100 A HA -0.020 4.300 4.320 0.001 0.000 0.217 100 A C 2.117 179.812 177.584 0.186 0.000 1.175 100 A CA 1.188 53.203 52.037 -0.036 0.000 0.627 100 A CB -0.489 18.232 19.000 -0.464 0.000 0.815 100 A HN 0.318 nan 8.150 nan 0.000 0.443 101 M N 0.138 119.993 119.600 0.425 0.000 2.086 101 M HA -0.100 4.380 4.480 0.001 0.000 0.261 101 M C 2.377 178.983 176.300 0.511 0.000 1.067 101 M CA 1.830 57.418 55.300 0.480 0.000 1.116 101 M CB -1.629 31.317 32.600 0.578 0.000 1.348 101 M HN 0.430 nan 8.290 nan 0.000 0.407 102 S N 0.896 116.872 115.700 0.459 0.000 2.353 102 S HA -0.185 4.285 4.470 0.001 0.000 0.222 102 S C 1.693 176.499 174.600 0.344 0.000 1.035 102 S CA 1.875 60.336 58.200 0.434 0.000 1.025 102 S CB -0.613 62.740 63.200 0.255 0.000 0.902 102 S HN 0.500 nan 8.310 nan 0.000 0.440 103 N N 1.686 120.508 118.700 0.204 0.000 2.104 103 N HA -0.098 4.642 4.740 0.001 0.000 0.190 103 N C 1.637 177.208 175.510 0.102 0.000 1.024 103 N CA 1.535 54.658 53.050 0.121 0.000 0.853 103 N CB -0.483 38.034 38.487 0.049 0.000 1.008 103 N HN 0.344 nan 8.380 nan 0.000 0.424 104 A N -0.576 122.261 122.820 0.028 0.000 1.908 104 A HA -0.082 4.238 4.320 0.001 0.000 0.218 104 A C 1.996 179.623 177.584 0.072 0.000 1.181 104 A CA 1.204 53.143 52.037 -0.164 0.000 0.627 104 A CB -1.076 17.470 19.000 -0.757 0.000 0.818 104 A HN 0.382 nan 8.150 nan 0.000 0.445 105 F N -0.045 120.109 119.950 0.341 0.000 2.102 105 F HA -0.124 4.403 4.527 0.000 0.000 0.298 105 F C 2.136 178.029 175.800 0.156 0.000 1.105 105 F CA 1.478 59.670 58.000 0.320 0.000 1.239 105 F CB -0.598 38.562 39.000 0.266 0.000 0.991 105 F HN 0.087 nan 8.300 nan 0.000 0.474 106 L N -0.571 120.843 121.223 0.317 0.000 2.131 106 L HA -0.213 4.128 4.340 0.001 0.000 0.210 106 L C 2.261 179.206 176.870 0.124 0.000 1.092 106 L CA 1.026 55.974 54.840 0.180 0.000 0.759 106 L CB -0.587 41.554 42.059 0.138 0.000 0.903 106 L HN 0.177 nan 8.230 nan 0.000 0.435 107 Q N -0.811 119.056 119.800 0.112 0.000 2.432 107 Q HA -0.028 4.312 4.340 0.001 0.000 0.205 107 Q C 1.753 177.797 176.000 0.072 0.000 0.945 107 Q CA 1.351 57.195 55.803 0.068 0.000 0.924 107 Q CB 0.143 28.902 28.738 0.035 0.000 1.016 107 Q HN 0.683 nan 8.270 nan 0.000 0.503 108 T N -2.561 112.060 114.554 0.111 0.000 3.422 108 T HA -0.029 4.321 4.350 0.001 0.000 0.192 108 T C 1.967 176.711 174.700 0.072 0.000 0.857 108 T CA 0.998 63.155 62.100 0.095 0.000 1.400 108 T CB -0.797 68.155 68.868 0.141 0.000 1.864 108 T HN 0.158 nan 8.240 nan 0.000 0.415 109 T N -1.027 113.576 114.554 0.083 0.000 2.951 109 T HA 0.325 4.676 4.350 0.001 0.000 0.268 109 T C 1.988 176.717 174.700 0.047 0.000 1.073 109 T CA 1.317 63.440 62.100 0.038 0.000 1.134 109 T CB -0.949 67.919 68.868 0.001 0.000 0.884 109 T HN 1.591 nan 8.240 nan 0.000 0.479 110 G N 0.120 108.974 108.800 0.089 0.000 2.175 110 G HA2 -0.167 3.793 3.960 0.001 0.000 0.244 110 G HA3 -0.167 3.793 3.960 0.001 0.000 0.244 110 G C 0.006 174.942 174.900 0.061 0.000 0.982 110 G CA -0.093 45.049 45.100 0.071 0.000 0.641 110 G HN 0.834 nan 8.290 nan 0.000 0.527 111 V N 1.309 121.262 119.914 0.065 0.000 2.443 111 V HA 0.537 4.657 4.120 0.001 0.000 0.293 111 V C 0.539 176.586 176.094 -0.079 0.000 1.021 111 V CA -0.863 61.429 62.300 -0.012 0.000 0.848 111 V CB 1.868 33.657 31.823 -0.056 0.000 0.998 111 V HN 0.291 nan 8.190 nan 0.000 0.424 112 V N 4.432 124.270 119.914 -0.127 0.000 2.555 112 V HA 0.205 4.325 4.120 0.001 0.000 0.286 112 V C 0.623 176.369 176.094 -0.580 0.000 1.044 112 V CA -0.257 61.828 62.300 -0.357 0.000 1.026 112 V CB 1.231 33.003 31.823 -0.084 0.000 0.981 112 V HN 0.872 nan 8.190 nan 0.000 0.480 113 N N 4.662 122.642 118.700 -1.200 0.000 2.558 113 N HA 0.141 4.881 4.740 0.001 0.000 0.233 113 N C 0.870 176.244 175.510 -0.227 0.000 1.038 113 N CA -0.297 52.381 53.050 -0.619 0.000 0.934 113 N CB 1.386 39.514 38.487 -0.599 0.000 1.175 113 N HN 0.601 nan 8.380 nan 0.000 0.512 114 Q N 2.639 122.383 119.800 -0.095 0.000 2.083 114 Q HA 0.005 4.345 4.340 0.001 0.000 0.198 114 Q C -0.871 175.169 176.000 0.067 0.000 0.969 114 Q CA 1.295 57.102 55.803 0.007 0.000 0.838 114 Q CB -1.018 27.718 28.738 -0.003 0.000 0.900 114 Q HN 0.549 nan 8.270 nan 0.000 0.436 115 P HA -0.176 nan 4.420 nan 0.000 0.216 115 P C 1.277 178.659 177.300 0.137 0.000 1.153 115 P CA 1.036 64.188 63.100 0.086 0.000 0.858 115 P CB -0.296 31.458 31.700 0.089 0.000 0.789 116 F N 0.244 120.250 119.950 0.093 0.000 2.102 116 F HA -0.201 4.326 4.527 0.001 0.000 0.298 116 F C 2.013 177.918 175.800 0.175 0.000 1.105 116 F CA 1.473 59.575 58.000 0.171 0.000 1.239 116 F CB -0.658 38.565 39.000 0.371 0.000 0.991 116 F HN -0.253 nan 8.300 nan 0.000 0.474 117 I N 0.850 121.599 120.570 0.299 0.000 2.151 117 I HA -0.359 3.812 4.170 0.001 0.000 0.243 117 I C 1.955 178.073 176.117 0.001 0.000 1.080 117 I CA 1.542 62.948 61.300 0.175 0.000 1.339 117 I CB -1.499 36.645 38.000 0.240 0.000 1.039 117 I HN 0.276 nan 8.210 nan 0.000 0.409 118 N N 0.984 119.689 118.700 0.008 0.000 2.223 118 N HA -0.178 4.562 4.740 0.001 0.000 0.185 118 N C 1.754 177.210 175.510 -0.090 0.000 1.016 118 N CA 1.120 54.153 53.050 -0.028 0.000 0.863 118 N CB -0.238 38.246 38.487 -0.006 0.000 0.983 118 N HN 0.506 nan 8.380 nan 0.000 0.429 119 E N 0.293 120.410 120.200 -0.138 0.000 2.051 119 E HA -0.101 4.249 4.350 0.001 0.000 0.192 119 E C 1.738 178.174 176.600 -0.273 0.000 0.991 119 E CA 0.661 56.942 56.400 -0.198 0.000 0.799 119 E CB 0.041 29.605 29.700 -0.227 0.000 0.748 119 E HN 0.205 nan 8.360 nan 0.000 0.449 120 I N 1.383 121.737 120.570 -0.359 0.000 2.252 120 I HA -0.221 3.950 4.170 0.001 0.000 0.245 120 I C 2.834 178.824 176.117 -0.213 0.000 1.102 120 I CA 1.739 62.835 61.300 -0.340 0.000 1.385 120 I CB -1.962 35.805 38.000 -0.388 0.000 1.064 120 I HN 0.236 nan 8.210 nan 0.000 0.414 121 T N -0.720 113.751 114.554 -0.139 0.000 2.720 121 T HA -0.255 4.095 4.350 0.001 0.000 0.268 121 T C 1.822 176.446 174.700 -0.126 0.000 1.037 121 T CA 1.402 63.449 62.100 -0.088 0.000 1.144 121 T CB -0.628 68.218 68.868 -0.037 0.000 0.864 121 T HN 0.387 nan 8.240 nan 0.000 0.444 122 Q N 0.728 120.438 119.800 -0.151 0.000 2.135 122 Q HA 0.048 4.388 4.340 0.001 0.000 0.204 122 Q C 2.493 178.324 176.000 -0.282 0.000 0.981 122 Q CA 1.476 57.176 55.803 -0.172 0.000 0.856 122 Q CB -0.491 28.157 28.738 -0.149 0.000 0.902 122 Q HN 0.528 nan 8.270 nan 0.000 0.425 123 L N -0.238 120.750 121.223 -0.391 0.000 2.046 123 L HA -0.180 4.160 4.340 0.001 0.000 0.208 123 L C 2.319 178.763 176.870 -0.709 0.000 1.077 123 L CA 0.773 55.158 54.840 -0.758 0.000 0.747 123 L CB -0.544 41.084 42.059 -0.718 0.000 0.896 123 L HN 0.136 nan 8.230 nan 0.000 0.432 124 V N -0.884 118.844 119.914 -0.310 0.000 2.287 124 V HA -0.329 3.792 4.120 0.001 0.000 0.248 124 V C 2.706 178.749 176.094 -0.085 0.000 1.053 124 V CA 2.156 64.389 62.300 -0.112 0.000 1.027 124 V CB -0.558 31.252 31.823 -0.022 0.000 0.646 124 V HN 0.444 nan 8.190 nan 0.000 0.447 125 S N -0.645 114.987 115.700 -0.113 0.000 2.356 125 S HA -0.260 4.210 4.470 0.001 0.000 0.223 125 S C 2.072 176.632 174.600 -0.067 0.000 1.032 125 S CA 2.319 60.476 58.200 -0.072 0.000 1.005 125 S CB -0.358 62.798 63.200 -0.072 0.000 0.867 125 S HN 0.575 nan 8.310 nan 0.000 0.449 126 M N -0.311 119.200 119.600 -0.148 0.000 2.159 126 M HA -0.066 4.414 4.480 0.001 0.000 0.263 126 M C 1.281 177.631 176.300 0.083 0.000 1.063 126 M CA 1.695 56.938 55.300 -0.096 0.000 1.110 126 M CB -0.279 32.200 32.600 -0.200 0.000 1.374 126 M HN 0.368 nan 8.290 nan 0.000 0.411 127 F N 0.726 120.664 119.950 -0.020 0.000 2.206 127 F HA 0.098 4.625 4.527 0.000 0.000 0.298 127 F C 2.771 178.565 175.800 -0.011 0.000 1.090 127 F CA 0.798 58.787 58.000 -0.017 0.000 1.323 127 F CB -1.683 37.305 39.000 -0.021 0.000 1.028 127 F HN 0.251 nan 8.300 nan 0.000 0.492 128 A N -0.521 122.396 122.820 0.162 0.000 1.930 128 A HA -0.150 4.171 4.320 0.001 0.000 0.217 128 A C 2.253 179.873 177.584 0.060 0.000 1.175 128 A CA 1.119 53.207 52.037 0.086 0.000 0.627 128 A CB -0.510 18.521 19.000 0.051 0.000 0.815 128 A HN 0.251 nan 8.150 nan 0.000 0.443 129 Q N -0.561 119.273 119.800 0.055 0.000 2.046 129 Q HA -0.086 4.254 4.340 0.001 0.000 0.200 129 Q C 2.486 178.514 176.000 0.047 0.000 0.975 129 Q CA 1.555 57.381 55.803 0.039 0.000 0.836 129 Q CB -0.591 28.162 28.738 0.026 0.000 0.896 129 Q HN 0.627 nan 8.270 nan 0.000 0.428 130 A N 0.798 123.662 122.820 0.074 0.000 1.940 130 A HA -0.032 4.288 4.320 0.001 0.000 0.219 130 A C 1.448 179.055 177.584 0.038 0.000 1.176 130 A CA 1.428 53.503 52.037 0.063 0.000 0.631 130 A CB -1.021 18.036 19.000 0.096 0.000 0.814 130 A HN 0.370 nan 8.150 nan 0.000 0.446 131 G N 0.000 108.825 108.800 0.042 0.000 5.446 131 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 131 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 131 G CA 0.000 45.113 45.100 0.022 0.000 0.502 131 G HN 0.000 nan 8.290 nan 0.000 0.925