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 1xjc_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVWQVVGYKH SGKTTLXEKW VAAAVREGWR VGTVKHHXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXGAV ATAVEGDGLL QLHLRRPLWR LDDVLALYAP LRLDLVLVEG DATA SEQUENCE YKQERHPKVV LVRSEEDWAS LQHLANIRAV IAWEPLEGPL AHPVFSLADD DATA SEQUENCE DEYIPWLXNE VRTR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.573 175.510 0.105 0.000 1.280 2 N CA 0.000 53.090 53.050 0.066 0.000 0.885 2 N CB 0.000 38.521 38.487 0.057 0.000 1.341 3 V N 2.684 122.604 119.914 0.011 0.000 2.394 3 V HA 0.590 4.711 4.120 0.001 0.000 0.282 3 V C -0.424 175.640 176.094 -0.050 0.000 1.031 3 V CA -0.221 62.024 62.300 -0.093 0.000 0.881 3 V CB 1.025 32.564 31.823 -0.473 0.000 0.982 3 V HN 0.395 nan 8.190 nan 0.000 0.451 4 W N 2.413 123.644 121.300 -0.116 0.000 2.819 4 W HA 0.645 5.305 4.660 0.001 0.000 0.337 4 W C -0.116 176.406 176.519 0.004 0.000 1.077 4 W CA -0.492 56.855 57.345 0.002 0.000 1.226 4 W CB 1.689 31.160 29.460 0.017 0.000 1.419 4 W HN 0.425 nan 8.180 nan 0.000 0.502 5 Q N 1.124 121.108 119.800 0.308 0.000 2.266 5 Q HA 0.704 5.045 4.340 0.001 0.000 0.261 5 Q C -1.174 175.014 176.000 0.313 0.000 0.985 5 Q CA -1.086 54.868 55.803 0.251 0.000 0.873 5 Q CB 2.729 31.590 28.738 0.206 0.000 1.306 5 Q HN 0.202 nan 8.270 nan 0.000 0.447 6 V N 2.646 122.708 119.914 0.247 0.000 2.376 6 V HA 0.409 4.529 4.120 0.001 0.000 0.287 6 V C -0.521 175.659 176.094 0.144 0.000 1.015 6 V CA -0.651 61.791 62.300 0.236 0.000 0.834 6 V CB 1.500 33.469 31.823 0.244 0.000 1.001 6 V HN 0.590 nan 8.190 nan 0.000 0.428 7 V N 2.151 122.127 119.914 0.103 0.000 2.769 7 V HA 1.149 5.270 4.120 0.001 0.000 0.312 7 V C 0.075 176.142 176.094 -0.044 0.000 1.061 7 V CA -0.160 62.148 62.300 0.014 0.000 0.931 7 V CB 1.500 33.321 31.823 -0.004 0.000 1.010 7 V HN 1.223 nan 8.190 nan 0.000 0.433 8 G N 1.318 110.024 108.800 -0.156 0.000 2.340 8 G HA2 0.430 4.391 3.960 0.001 0.000 0.298 8 G HA3 0.430 4.391 3.960 0.001 0.000 0.298 8 G C -1.820 172.914 174.900 -0.277 0.000 1.498 8 G CA -0.797 44.167 45.100 -0.228 0.000 0.847 8 G HN 0.811 nan 8.290 nan 0.000 0.594 9 Y N 0.340 120.635 120.300 -0.008 0.000 2.240 9 Y HA 0.520 5.070 4.550 0.001 0.000 0.341 9 Y C 1.375 177.253 175.900 -0.037 0.000 1.326 9 Y CA -0.128 57.949 58.100 -0.040 0.000 1.569 9 Y CB 0.561 38.983 38.460 -0.063 0.000 1.426 9 Y HN 0.653 nan 8.280 nan 0.000 0.587 10 K N 0.525 120.986 120.400 0.102 0.000 2.489 10 K HA -0.085 4.236 4.320 0.001 0.000 0.278 10 K C -0.433 176.166 176.600 -0.001 0.000 1.000 10 K CA 0.496 56.731 56.287 -0.086 0.000 1.012 10 K CB -0.485 31.844 32.500 -0.286 0.000 0.903 10 K HN 0.813 nan 8.250 nan 0.000 0.485 11 H N 0.913 120.085 119.070 0.170 0.000 2.861 11 H HA -0.200 4.357 4.556 0.001 0.000 0.289 11 H C 0.725 176.290 175.328 0.395 0.000 1.176 11 H CA 0.482 56.684 56.048 0.258 0.000 1.146 11 H CB -1.598 28.337 29.762 0.289 0.000 1.330 11 H HN 0.768 nan 8.280 nan 0.000 0.379 12 S N -0.994 114.922 115.700 0.361 0.000 2.489 12 S HA 0.179 4.650 4.470 0.001 0.000 0.228 12 S C 2.020 176.891 174.600 0.452 0.000 0.995 12 S CA 0.795 59.193 58.200 0.329 0.000 0.934 12 S CB 0.903 64.186 63.200 0.139 0.000 0.771 12 S HN 1.114 nan 8.310 nan 0.000 0.522 13 G N 2.026 111.029 108.800 0.337 0.000 2.205 13 G HA2 -0.232 3.728 3.960 0.001 0.000 0.180 13 G HA3 -0.232 3.728 3.960 0.001 0.000 0.180 13 G C 0.727 175.723 174.900 0.160 0.000 1.004 13 G CA 0.121 45.364 45.100 0.238 0.000 0.670 13 G HN 0.612 nan 8.290 nan 0.000 0.496 14 K N -0.095 120.396 120.400 0.152 0.000 2.209 14 K HA -0.037 4.284 4.320 0.001 0.000 0.204 14 K C 1.998 178.678 176.600 0.134 0.000 1.048 14 K CA 1.779 58.143 56.287 0.129 0.000 0.940 14 K CB -0.527 32.039 32.500 0.111 0.000 0.729 14 K HN 0.216 nan 8.250 nan 0.000 0.451 15 T N 1.325 115.958 114.554 0.132 0.000 2.777 15 T HA -0.107 4.243 4.350 0.001 0.000 0.266 15 T C 1.909 176.679 174.700 0.116 0.000 1.040 15 T CA 1.911 64.081 62.100 0.118 0.000 1.141 15 T CB -0.402 68.534 68.868 0.112 0.000 0.868 15 T HN 0.368 nan 8.240 nan 0.000 0.444 16 T N 2.047 116.671 114.554 0.116 0.000 2.674 16 T HA 0.012 4.362 4.350 0.001 0.000 0.265 16 T C 0.982 175.773 174.700 0.151 0.000 1.039 16 T CA 0.461 62.630 62.100 0.116 0.000 1.150 16 T CB -0.450 68.484 68.868 0.110 0.000 0.864 16 T HN 0.114 nan 8.240 nan 0.000 0.427 20 K N 0.625 121.105 120.400 0.134 0.000 2.097 20 K HA -0.091 4.229 4.320 0.001 0.000 0.205 20 K C 1.687 178.390 176.600 0.171 0.000 1.050 20 K CA 1.291 57.644 56.287 0.110 0.000 0.938 20 K CB 0.031 32.584 32.500 0.089 0.000 0.718 20 K HN 0.150 nan 8.250 nan 0.000 0.442 21 W N 1.522 122.833 121.300 0.018 0.000 2.379 21 W HA -0.129 4.531 4.660 0.001 0.000 0.307 21 W C 1.752 178.255 176.519 -0.027 0.000 1.200 21 W CA 0.709 58.049 57.345 -0.007 0.000 1.297 21 W CB -0.691 28.780 29.460 0.018 0.000 1.140 21 W HN -0.252 nan 8.180 nan 0.000 0.507 22 V N 1.548 121.573 119.914 0.185 0.000 2.287 22 V HA -0.316 3.804 4.120 0.001 0.000 0.248 22 V C 2.616 178.730 176.094 0.033 0.000 1.053 22 V CA 2.521 64.847 62.300 0.044 0.000 1.027 22 V CB -1.657 30.181 31.823 0.025 0.000 0.646 22 V HN 0.196 nan 8.190 nan 0.000 0.447 23 A N -0.202 122.644 122.820 0.042 0.000 1.908 23 A HA -0.148 4.172 4.320 0.001 0.000 0.218 23 A C 2.412 179.973 177.584 -0.038 0.000 1.181 23 A CA 2.231 54.268 52.037 0.001 0.000 0.627 23 A CB -0.779 18.223 19.000 0.003 0.000 0.818 23 A HN 0.593 nan 8.150 nan 0.000 0.445 24 A N -0.255 122.548 122.820 -0.028 0.000 1.898 24 A HA 0.201 4.521 4.320 0.001 0.000 0.216 24 A C 2.512 179.957 177.584 -0.232 0.000 1.181 24 A CA 2.002 53.973 52.037 -0.111 0.000 0.620 24 A CB -1.011 17.938 19.000 -0.086 0.000 0.819 24 A HN 1.047 nan 8.150 nan 0.000 0.442 25 A N -0.494 122.221 122.820 -0.176 0.000 1.902 25 A HA -0.017 4.304 4.320 0.001 0.000 0.217 25 A C 2.234 179.675 177.584 -0.239 0.000 1.181 25 A CA 1.830 53.670 52.037 -0.328 0.000 0.623 25 A CB -0.983 18.018 19.000 0.002 0.000 0.818 25 A HN 0.386 nan 8.150 nan 0.000 0.443 26 V N 0.127 119.981 119.914 -0.100 0.000 2.295 26 V HA -0.289 3.832 4.120 0.001 0.000 0.246 26 V C 2.627 178.664 176.094 -0.096 0.000 1.049 26 V CA 2.272 64.537 62.300 -0.059 0.000 1.024 26 V CB -0.848 30.956 31.823 -0.033 0.000 0.648 26 V HN 0.529 nan 8.190 nan 0.000 0.447 27 R N -0.117 120.307 120.500 -0.127 0.000 2.105 27 R HA -0.148 4.192 4.340 0.001 0.000 0.239 27 R C 2.066 178.269 176.300 -0.162 0.000 1.135 27 R CA 1.215 57.241 56.100 -0.124 0.000 0.967 27 R CB -0.284 29.942 30.300 -0.123 0.000 0.861 27 R HN 0.481 nan 8.270 nan 0.000 0.442 28 E N -0.405 119.617 120.200 -0.297 0.000 2.516 28 E HA -0.022 4.329 4.350 0.001 0.000 0.199 28 E C 1.063 177.564 176.600 -0.165 0.000 1.069 28 E CA 0.753 56.939 56.400 -0.357 0.000 0.876 28 E CB 0.258 29.440 29.700 -0.862 0.000 0.843 28 E HN 0.576 nan 8.360 nan 0.000 0.530 29 G N 0.866 109.619 108.800 -0.079 0.000 2.143 29 G HA2 -0.218 3.743 3.960 0.001 0.000 0.249 29 G HA3 -0.218 3.743 3.960 0.001 0.000 0.249 29 G C -0.182 174.848 174.900 0.217 0.000 0.981 29 G CA 0.113 45.248 45.100 0.059 0.000 0.665 29 G HN 0.056 nan 8.290 nan 0.000 0.528 30 W N 0.495 121.780 121.300 -0.025 0.000 2.126 30 W HA 0.619 5.280 4.660 0.001 0.000 0.346 30 W C 1.074 177.564 176.519 -0.048 0.000 1.279 30 W CA -1.141 56.184 57.345 -0.033 0.000 1.259 30 W CB 0.274 29.714 29.460 -0.034 0.000 1.133 30 W HN 0.058 nan 8.180 nan 0.000 0.592 31 R N 1.481 122.072 120.500 0.151 0.000 2.196 31 R HA 0.413 4.754 4.340 0.001 0.000 0.340 31 R C -0.763 175.545 176.300 0.014 0.000 1.043 31 R CA -0.474 55.647 56.100 0.034 0.000 0.883 31 R CB 0.595 30.881 30.300 -0.022 0.000 1.078 31 R HN 0.078 nan 8.270 nan 0.000 0.462 32 V N 1.792 121.705 119.914 -0.001 0.000 2.667 32 V HA 0.685 4.805 4.120 0.001 0.000 0.308 32 V C 0.570 176.598 176.094 -0.110 0.000 1.048 32 V CA -0.799 61.484 62.300 -0.029 0.000 0.928 32 V CB 2.076 33.899 31.823 -0.001 0.000 1.004 32 V HN 0.904 nan 8.190 nan 0.000 0.444 33 G N 1.295 110.028 108.800 -0.113 0.000 2.524 33 G HA2 0.745 4.705 3.960 0.001 0.000 0.310 33 G HA3 0.745 4.705 3.960 0.001 0.000 0.310 33 G C -0.627 174.295 174.900 0.038 0.000 1.279 33 G CA -0.361 44.647 45.100 -0.153 0.000 0.974 33 G HN 0.845 nan 8.290 nan 0.000 0.484 34 T N -1.992 112.631 114.554 0.115 0.000 2.906 34 T HA 0.747 5.098 4.350 0.001 0.000 0.295 34 T C -1.020 173.777 174.700 0.161 0.000 1.061 34 T CA -0.802 61.362 62.100 0.106 0.000 1.000 34 T CB 2.029 70.926 68.868 0.049 0.000 1.103 34 T HN 0.673 nan 8.240 nan 0.000 0.486 35 V N 1.987 121.959 119.914 0.096 0.000 2.623 35 V HA 0.624 4.745 4.120 0.001 0.000 0.304 35 V C -0.657 175.532 176.094 0.160 0.000 1.054 35 V CA -0.895 61.447 62.300 0.070 0.000 0.882 35 V CB 1.920 33.704 31.823 -0.064 0.000 1.002 35 V HN 0.957 nan 8.190 nan 0.000 0.424 36 K N 2.540 123.040 120.400 0.166 0.000 2.427 36 K HA 0.490 4.810 4.320 0.001 0.000 0.252 36 K C -1.067 175.644 176.600 0.184 0.000 0.931 36 K CA -0.879 55.515 56.287 0.178 0.000 0.793 36 K CB 2.292 34.854 32.500 0.103 0.000 1.211 36 K HN 0.734 nan 8.250 nan 0.000 0.426 37 H N 5.172 124.270 119.070 0.047 0.000 2.782 37 H HA 0.005 4.562 4.556 0.001 0.000 0.285 37 H C 0.512 175.828 175.328 -0.019 0.000 1.093 37 H CA 0.123 56.162 56.048 -0.015 0.000 1.410 37 H CB 0.176 29.729 29.762 -0.348 0.000 1.439 37 H HN 0.752 nan 8.280 nan 0.000 0.469 60 A N 0.168 122.999 122.820 0.019 0.000 2.445 60 A HA 0.597 4.918 4.320 0.001 0.000 0.242 60 A C 1.577 179.187 177.584 0.043 0.000 1.075 60 A CA 0.387 52.441 52.037 0.028 0.000 0.777 60 A CB 0.851 19.869 19.000 0.028 0.000 1.013 60 A HN 0.628 nan 8.150 nan 0.000 0.493 61 V N 1.088 121.030 119.914 0.047 0.000 2.591 61 V HA 0.199 4.319 4.120 0.001 0.000 0.249 61 V C 1.227 177.378 176.094 0.096 0.000 1.053 61 V CA 2.005 64.344 62.300 0.065 0.000 1.068 61 V CB -0.758 31.096 31.823 0.051 0.000 0.689 61 V HN 1.100 nan 8.190 nan 0.000 0.462 62 A N -0.243 122.627 122.820 0.084 0.000 2.455 62 A HA 0.704 5.024 4.320 0.001 0.000 0.300 62 A C -0.270 177.363 177.584 0.083 0.000 1.040 62 A CA 0.043 52.138 52.037 0.098 0.000 0.697 62 A CB 1.626 20.682 19.000 0.093 0.000 1.265 62 A HN 0.269 nan 8.150 nan 0.000 0.407 63 T N -1.056 113.560 114.554 0.103 0.000 2.900 63 T HA 0.897 5.248 4.350 0.001 0.000 0.295 63 T C -0.523 174.236 174.700 0.098 0.000 1.044 63 T CA -0.157 61.998 62.100 0.092 0.000 0.995 63 T CB 1.817 70.739 68.868 0.090 0.000 1.072 63 T HN 2.209 nan 8.240 nan 0.000 0.473 64 A N 1.752 124.614 122.820 0.071 0.000 2.459 64 A HA 0.731 5.052 4.320 0.001 0.000 0.296 64 A C -1.184 176.428 177.584 0.047 0.000 1.039 64 A CA -0.775 51.294 52.037 0.054 0.000 0.698 64 A CB 1.797 20.817 19.000 0.034 0.000 1.261 64 A HN 0.973 nan 8.150 nan 0.000 0.405 65 V N 2.385 122.326 119.914 0.045 0.000 2.487 65 V HA 0.633 4.754 4.120 0.001 0.000 0.298 65 V C -0.416 175.691 176.094 0.021 0.000 1.028 65 V CA -0.523 61.797 62.300 0.035 0.000 0.860 65 V CB 1.647 33.497 31.823 0.044 0.000 0.991 65 V HN 0.913 nan 8.190 nan 0.000 0.427 66 E N 2.577 122.786 120.200 0.015 0.000 2.266 66 E HA 0.808 5.159 4.350 0.001 0.000 0.268 66 E C -0.536 176.067 176.600 0.006 0.000 0.879 66 E CA -0.476 55.929 56.400 0.008 0.000 0.762 66 E CB 2.368 32.072 29.700 0.006 0.000 1.199 66 E HN 0.914 nan 8.360 nan 0.000 0.422 67 G N 2.396 111.197 108.800 0.002 0.000 2.658 67 G HA2 0.309 4.270 3.960 0.001 0.000 0.301 67 G HA3 0.309 4.270 3.960 0.001 0.000 0.301 67 G C -0.918 173.981 174.900 -0.001 0.000 1.481 67 G CA -0.415 44.687 45.100 0.002 0.000 0.931 67 G HN 0.559 nan 8.290 nan 0.000 0.573 68 D N 0.227 120.626 120.400 -0.002 0.000 2.837 68 D HA -0.235 4.406 4.640 0.001 0.000 0.230 68 D C 1.592 177.888 176.300 -0.007 0.000 1.152 68 D CA 2.394 56.391 54.000 -0.004 0.000 0.736 68 D CB -1.152 39.646 40.800 -0.003 0.000 1.084 68 D HN 2.237 nan 8.370 nan 0.000 0.429 69 G N -0.779 108.016 108.800 -0.008 0.000 2.225 69 G HA2 -0.312 3.648 3.960 0.001 0.000 0.254 69 G HA3 -0.312 3.648 3.960 0.001 0.000 0.254 69 G C 0.097 174.987 174.900 -0.017 0.000 0.988 69 G CA 0.368 45.460 45.100 -0.013 0.000 0.625 69 G HN 0.534 nan 8.290 nan 0.000 0.527 70 L N 1.302 122.516 121.223 -0.014 0.000 2.265 70 L HA 0.853 5.193 4.340 0.001 0.000 0.289 70 L C -0.230 176.632 176.870 -0.014 0.000 1.033 70 L CA -1.376 53.454 54.840 -0.017 0.000 0.814 70 L CB 1.294 43.345 42.059 -0.013 0.000 1.203 70 L HN 0.313 nan 8.230 nan 0.000 0.423 71 L N 5.115 126.325 121.223 -0.020 0.000 2.287 71 L HA 0.517 4.858 4.340 0.001 0.000 0.287 71 L C -0.523 176.331 176.870 -0.027 0.000 1.022 71 L CA 0.056 54.885 54.840 -0.017 0.000 0.814 71 L CB 1.370 43.418 42.059 -0.017 0.000 1.217 71 L HN 0.823 nan 8.230 nan 0.000 0.420 72 Q N 5.238 125.027 119.800 -0.019 0.000 2.314 72 Q HA 0.626 4.967 4.340 0.001 0.000 0.259 72 Q C -1.879 174.093 176.000 -0.047 0.000 0.951 72 Q CA -0.566 55.213 55.803 -0.040 0.000 0.909 72 Q CB 1.195 29.933 28.738 -0.000 0.000 1.236 72 Q HN 0.819 nan 8.270 nan 0.000 0.444 73 L N 3.417 124.558 121.223 -0.136 0.000 2.381 73 L HA 0.529 4.869 4.340 0.001 0.000 0.268 73 L C -0.769 175.914 176.870 -0.312 0.000 0.997 73 L CA -0.907 53.858 54.840 -0.125 0.000 0.818 73 L CB 2.155 44.160 42.059 -0.090 0.000 1.310 73 L HN 0.659 nan 8.230 nan 0.000 0.416 74 H N 4.516 123.579 119.070 -0.011 0.000 2.906 74 H HA 0.511 5.067 4.556 0.001 0.000 0.324 74 H C -1.206 174.139 175.328 0.029 0.000 0.973 74 H CA -0.390 55.653 56.048 -0.007 0.000 1.321 74 H CB 1.891 31.657 29.762 0.007 0.000 1.535 74 H HN 0.328 nan 8.280 nan 0.000 0.518 75 L N 2.907 124.193 121.223 0.104 0.000 2.362 75 L HA 0.523 4.864 4.340 0.001 0.000 0.275 75 L C 0.316 177.432 176.870 0.410 0.000 0.998 75 L CA -0.666 54.310 54.840 0.226 0.000 0.820 75 L CB 2.630 44.824 42.059 0.224 0.000 1.270 75 L HN 0.269 nan 8.230 nan 0.000 0.415 76 R N 2.896 123.608 120.500 0.352 0.000 2.532 76 R HA 0.704 5.045 4.340 0.001 0.000 0.295 76 R C -0.972 175.427 176.300 0.165 0.000 0.968 76 R CA -0.584 55.701 56.100 0.308 0.000 0.916 76 R CB 1.638 32.030 30.300 0.153 0.000 1.124 76 R HN 0.668 nan 8.270 nan 0.000 0.463 77 R N 2.863 123.352 120.500 -0.018 0.000 2.663 77 R HA 0.245 4.585 4.340 0.001 0.000 0.267 77 R C -1.971 174.164 176.300 -0.274 0.000 1.038 77 R CA -1.556 54.321 56.100 -0.371 0.000 0.886 77 R CB 1.869 31.480 30.300 -1.148 0.000 1.249 77 R HN 0.494 nan 8.270 nan 0.000 0.463 78 P HA -0.112 nan 4.420 nan 0.000 0.215 78 P C -0.413 176.805 177.300 -0.136 0.000 1.157 78 P CA 0.952 63.971 63.100 -0.136 0.000 0.874 78 P CB 0.207 31.838 31.700 -0.116 0.000 0.790 79 L N -2.553 118.533 121.223 -0.228 0.000 2.493 79 L HA 0.502 4.842 4.340 0.001 0.000 0.265 79 L C -2.044 174.683 176.870 -0.238 0.000 0.954 79 L CA -0.823 53.934 54.840 -0.139 0.000 0.844 79 L CB 1.445 43.478 42.059 -0.044 0.000 1.302 79 L HN -0.161 nan 8.230 nan 0.000 0.405 80 W N 5.090 126.420 121.300 0.051 0.000 2.349 80 W HA 0.664 5.325 4.660 0.001 0.000 0.309 80 W C 0.175 176.758 176.519 0.106 0.000 1.083 80 W CA -0.372 57.004 57.345 0.052 0.000 1.224 80 W CB 1.408 30.889 29.460 0.034 0.000 1.256 80 W HN 0.332 nan 8.180 nan 0.000 0.461 81 R N 2.265 122.940 120.500 0.291 0.000 2.573 81 R HA 0.281 4.621 4.340 0.001 0.000 0.272 81 R C 1.186 177.563 176.300 0.129 0.000 1.009 81 R CA -0.932 55.298 56.100 0.218 0.000 1.059 81 R CB 1.119 31.490 30.300 0.118 0.000 1.112 81 R HN 0.533 nan 8.270 nan 0.000 0.517 82 L N 1.606 122.809 121.223 -0.033 0.000 2.043 82 L HA -0.227 4.114 4.340 0.001 0.000 0.212 82 L C 1.177 177.938 176.870 -0.182 0.000 1.075 82 L CA 2.044 56.660 54.840 -0.375 0.000 0.752 82 L CB -0.387 41.294 42.059 -0.629 0.000 0.891 82 L HN 0.621 nan 8.230 nan 0.000 0.432 83 D N -0.195 120.170 120.400 -0.058 0.000 2.182 83 D HA -0.177 4.463 4.640 0.001 0.000 0.201 83 D C 1.769 178.064 176.300 -0.008 0.000 0.986 83 D CA 1.287 55.271 54.000 -0.026 0.000 0.847 83 D CB -0.194 40.612 40.800 0.011 0.000 0.942 83 D HN 0.492 nan 8.370 nan 0.000 0.467 84 D N -0.091 120.343 120.400 0.058 0.000 2.117 84 D HA -0.099 4.541 4.640 0.001 0.000 0.197 84 D C 2.290 178.628 176.300 0.064 0.000 0.987 84 D CA 0.557 54.646 54.000 0.149 0.000 0.829 84 D CB -0.104 40.926 40.800 0.383 0.000 0.961 84 D HN 0.139 nan 8.370 nan 0.000 0.460 85 V N 1.371 121.241 119.914 -0.074 0.000 2.307 85 V HA -0.186 3.934 4.120 0.001 0.000 0.245 85 V C 2.692 178.522 176.094 -0.440 0.000 1.045 85 V CA 1.018 63.124 62.300 -0.325 0.000 1.024 85 V CB -0.615 30.939 31.823 -0.447 0.000 0.651 85 V HN 0.159 nan 8.190 nan 0.000 0.449 86 L N 0.436 121.455 121.223 -0.340 0.000 2.191 86 L HA -0.140 4.200 4.340 0.001 0.000 0.212 86 L C 2.672 179.490 176.870 -0.086 0.000 1.103 86 L CA 1.294 55.984 54.840 -0.251 0.000 0.769 86 L CB -0.773 41.185 42.059 -0.169 0.000 0.908 86 L HN 0.375 nan 8.230 nan 0.000 0.438 87 A N 0.111 122.899 122.820 -0.055 0.000 1.968 87 A HA -0.082 4.238 4.320 0.001 0.000 0.217 87 A C 2.195 179.799 177.584 0.033 0.000 1.169 87 A CA 1.052 53.093 52.037 0.006 0.000 0.638 87 A CB -0.459 18.555 19.000 0.024 0.000 0.812 87 A HN 0.383 nan 8.150 nan 0.000 0.446 88 L N -1.882 119.353 121.223 0.019 0.000 2.291 88 L HA -0.095 4.245 4.340 0.001 0.000 0.214 88 L C 2.090 179.095 176.870 0.225 0.000 1.120 88 L CA 0.669 55.557 54.840 0.080 0.000 0.799 88 L CB -0.374 41.706 42.059 0.035 0.000 0.925 88 L HN 0.385 nan 8.230 nan 0.000 0.446 89 Y N -0.204 120.067 120.300 -0.048 0.000 2.448 89 Y HA 0.121 4.672 4.550 0.001 0.000 0.289 89 Y C 2.542 178.415 175.900 -0.044 0.000 1.114 89 Y CA -0.158 57.909 58.100 -0.054 0.000 1.235 89 Y CB -0.850 37.568 38.460 -0.070 0.000 1.045 89 Y HN 0.066 nan 8.280 nan 0.000 0.554 90 A N 1.148 124.046 122.820 0.129 0.000 1.903 90 A HA -0.216 4.105 4.320 0.001 0.000 0.219 90 A C 0.049 177.650 177.584 0.029 0.000 1.191 90 A CA 2.114 54.185 52.037 0.057 0.000 0.638 90 A CB -1.862 17.161 19.000 0.038 0.000 0.823 90 A HN 0.317 nan 8.150 nan 0.000 0.451 91 P HA 0.015 nan 4.420 nan 0.000 0.230 91 P C 0.719 178.012 177.300 -0.011 0.000 1.158 91 P CA 0.577 63.682 63.100 0.009 0.000 0.769 91 P CB -0.051 31.658 31.700 0.015 0.000 0.807 92 L N -1.007 120.202 121.223 -0.024 0.000 2.627 92 L HA 0.195 4.536 4.340 0.001 0.000 0.232 92 L C 0.352 177.183 176.870 -0.066 0.000 1.150 92 L CA -0.175 54.628 54.840 -0.063 0.000 0.917 92 L CB -0.594 41.388 42.059 -0.127 0.000 1.104 92 L HN -0.100 nan 8.230 nan 0.000 0.445 93 R N 0.504 120.976 120.500 -0.046 0.000 3.322 93 R HA -0.173 4.168 4.340 0.001 0.000 0.253 93 R C -0.428 175.832 176.300 -0.068 0.000 0.987 93 R CA 0.267 56.337 56.100 -0.050 0.000 0.666 93 R CB -2.076 28.197 30.300 -0.044 0.000 1.072 93 R HN 0.341 nan 8.270 nan 0.000 0.447 94 L N 0.302 121.480 121.223 -0.075 0.000 2.397 94 L HA 0.091 4.431 4.340 0.001 0.000 0.271 94 L C 1.476 178.286 176.870 -0.100 0.000 1.148 94 L CA -0.148 54.638 54.840 -0.089 0.000 0.825 94 L CB 0.635 42.634 42.059 -0.100 0.000 1.117 94 L HN 0.148 nan 8.230 nan 0.000 0.456 95 D N 1.712 122.035 120.400 -0.129 0.000 2.305 95 D HA 0.133 4.773 4.640 0.001 0.000 0.206 95 D C -0.074 176.091 176.300 -0.226 0.000 0.974 95 D CA 0.851 54.703 54.000 -0.246 0.000 0.871 95 D CB 0.866 41.407 40.800 -0.432 0.000 0.947 95 D HN 0.147 nan 8.370 nan 0.000 0.516 96 L N 0.335 121.495 121.223 -0.104 0.000 2.549 96 L HA 0.320 4.661 4.340 0.001 0.000 0.259 96 L C -1.882 174.960 176.870 -0.046 0.000 0.934 96 L CA -0.650 54.157 54.840 -0.055 0.000 0.865 96 L CB 2.443 44.508 42.059 0.010 0.000 1.352 96 L HN -0.348 nan 8.230 nan 0.000 0.410 97 V N 5.794 125.688 119.914 -0.034 0.000 2.443 97 V HA 0.502 4.622 4.120 0.001 0.000 0.293 97 V C -0.393 175.659 176.094 -0.071 0.000 1.021 97 V CA -0.454 61.835 62.300 -0.018 0.000 0.848 97 V CB 1.628 33.470 31.823 0.031 0.000 0.998 97 V HN 0.624 nan 8.190 nan 0.000 0.424 98 L N 5.434 126.591 121.223 -0.110 0.000 2.272 98 L HA 0.621 4.962 4.340 0.001 0.000 0.289 98 L C -0.565 176.290 176.870 -0.024 0.000 1.032 98 L CA -0.667 54.082 54.840 -0.151 0.000 0.810 98 L CB 1.810 43.696 42.059 -0.290 0.000 1.205 98 L HN 0.359 nan 8.230 nan 0.000 0.422 99 V N 3.099 123.027 119.914 0.023 0.000 2.384 99 V HA 0.247 4.368 4.120 0.001 0.000 0.287 99 V C 0.001 176.197 176.094 0.169 0.000 1.020 99 V CA -0.607 61.745 62.300 0.086 0.000 0.850 99 V CB 1.732 33.577 31.823 0.037 0.000 0.987 99 V HN 0.695 nan 8.190 nan 0.000 0.436 100 E N 3.583 123.901 120.200 0.198 0.000 2.081 100 E HA 0.562 4.913 4.350 0.001 0.000 0.281 100 E C 0.509 177.220 176.600 0.185 0.000 0.986 100 E CA 0.692 57.195 56.400 0.173 0.000 0.796 100 E CB 1.009 30.788 29.700 0.131 0.000 1.085 100 E HN 1.004 nan 8.360 nan 0.000 0.398 101 G N 3.217 112.096 108.800 0.131 0.000 2.451 101 G HA2 -0.291 3.670 3.960 0.001 0.000 0.208 101 G HA3 -0.291 3.670 3.960 0.001 0.000 0.208 101 G C -0.584 174.393 174.900 0.129 0.000 1.248 101 G CA -0.343 44.760 45.100 0.005 0.000 0.989 101 G HN 0.684 nan 8.290 nan 0.000 0.559 102 Y N -0.258 120.038 120.300 -0.008 0.000 3.305 102 Y HA -0.256 4.295 4.550 0.001 0.000 0.212 102 Y C 2.234 178.138 175.900 0.008 0.000 1.248 102 Y CA 2.002 60.106 58.100 0.007 0.000 1.359 102 Y CB -1.895 36.607 38.460 0.069 0.000 1.407 102 Y HN 0.952 nan 8.280 nan 0.000 0.572 103 K N 0.584 121.013 120.400 0.048 0.000 2.286 103 K HA -0.301 4.019 4.320 0.001 0.000 0.203 103 K C 1.748 178.368 176.600 0.033 0.000 1.045 103 K CA 1.877 58.181 56.287 0.028 0.000 0.935 103 K CB -0.117 32.361 32.500 -0.036 0.000 0.737 103 K HN 0.662 nan 8.250 nan 0.000 0.460 104 Q N 1.038 120.862 119.800 0.040 0.000 2.378 104 Q HA 0.008 4.349 4.340 0.001 0.000 0.205 104 Q C -0.105 175.907 176.000 0.021 0.000 0.954 104 Q CA 0.759 56.577 55.803 0.025 0.000 0.901 104 Q CB -0.003 28.750 28.738 0.024 0.000 0.981 104 Q HN 0.330 nan 8.270 nan 0.000 0.483 105 E N 1.727 121.960 120.200 0.055 0.000 2.408 105 E HA 0.099 4.450 4.350 0.001 0.000 0.259 105 E C 0.138 176.684 176.600 -0.089 0.000 1.110 105 E CA -0.036 56.359 56.400 -0.008 0.000 0.929 105 E CB 0.533 30.288 29.700 0.092 0.000 0.971 105 E HN 0.264 nan 8.360 nan 0.000 0.438 106 R N 1.132 121.476 120.500 -0.260 0.000 2.609 106 R HA 0.134 4.474 4.340 0.001 0.000 0.326 106 R C 0.046 176.166 176.300 -0.300 0.000 1.090 106 R CA -0.263 55.695 56.100 -0.237 0.000 1.072 106 R CB 0.185 30.372 30.300 -0.189 0.000 1.330 106 R HN 0.364 nan 8.270 nan 0.000 0.572 107 H N 1.832 120.851 119.070 -0.085 0.000 2.679 107 H HA 0.117 4.673 4.556 0.001 0.000 0.369 107 H C -2.027 173.164 175.328 -0.229 0.000 1.178 107 H CA -2.091 53.860 56.048 -0.161 0.000 1.419 107 H CB 0.249 29.931 29.762 -0.134 0.000 1.458 107 H HN -0.031 nan 8.280 nan 0.000 0.605 108 P HA 0.015 nan 4.420 nan 0.000 0.265 108 P C -0.426 176.731 177.300 -0.238 0.000 1.193 108 P CA 0.245 63.043 63.100 -0.502 0.000 0.765 108 P CB 0.770 31.727 31.700 -1.239 0.000 0.823 109 K N 1.055 121.465 120.400 0.018 0.000 2.435 109 K HA 0.657 4.977 4.320 0.001 0.000 0.251 109 K C -1.307 175.481 176.600 0.314 0.000 0.954 109 K CA -1.233 55.193 56.287 0.230 0.000 0.820 109 K CB 1.577 34.164 32.500 0.146 0.000 1.292 109 K HN 0.059 nan 8.250 nan 0.000 0.436 110 V N 1.944 122.081 119.914 0.371 0.000 2.398 110 V HA 0.287 4.408 4.120 0.001 0.000 0.286 110 V C -0.573 175.626 176.094 0.175 0.000 1.026 110 V CA -0.861 61.606 62.300 0.277 0.000 0.868 110 V CB 1.593 33.583 31.823 0.277 0.000 0.982 110 V HN 0.575 nan 8.190 nan 0.000 0.443 111 V N 6.605 126.595 119.914 0.125 0.000 2.398 111 V HA 0.463 4.583 4.120 0.001 0.000 0.286 111 V C -0.230 175.904 176.094 0.066 0.000 1.026 111 V CA -0.506 61.864 62.300 0.117 0.000 0.868 111 V CB 1.522 33.481 31.823 0.226 0.000 0.982 111 V HN 0.619 nan 8.190 nan 0.000 0.443 112 L N 6.112 127.367 121.223 0.053 0.000 2.295 112 L HA 0.736 5.076 4.340 0.001 0.000 0.285 112 L C -0.304 176.594 176.870 0.047 0.000 1.035 112 L CA -0.356 54.512 54.840 0.046 0.000 0.806 112 L CB 1.884 43.983 42.059 0.067 0.000 1.214 112 L HN 0.635 nan 8.230 nan 0.000 0.426 113 V N 0.541 120.476 119.914 0.034 0.000 2.709 113 V HA 0.555 4.676 4.120 0.001 0.000 0.308 113 V C 0.430 176.413 176.094 -0.185 0.000 1.062 113 V CA -0.768 61.530 62.300 -0.003 0.000 0.901 113 V CB 1.906 33.776 31.823 0.078 0.000 1.003 113 V HN 0.721 nan 8.190 nan 0.000 0.425 114 R N 2.387 122.619 120.500 -0.446 0.000 2.210 114 R HA 0.336 4.676 4.340 0.001 0.000 0.203 114 R C 0.669 176.640 176.300 -0.548 0.000 1.010 114 R CA 0.993 56.392 56.100 -1.168 0.000 1.008 114 R CB 0.293 29.687 30.300 -1.509 0.000 0.923 114 R HN 0.996 nan 8.270 nan 0.000 0.469 115 S N -1.276 114.282 115.700 -0.237 0.000 2.643 115 S HA 0.156 4.626 4.470 0.001 0.000 0.270 115 S C 0.256 174.871 174.600 0.026 0.000 1.166 115 S CA -0.942 57.205 58.200 -0.088 0.000 0.815 115 S CB 1.723 64.860 63.200 -0.105 0.000 1.139 115 S HN -0.067 nan 8.310 nan 0.000 0.472 116 E N 0.970 121.201 120.200 0.052 0.000 2.153 116 E HA -0.144 4.206 4.350 0.001 0.000 0.194 116 E C 1.634 178.313 176.600 0.132 0.000 0.988 116 E CA 2.073 58.548 56.400 0.125 0.000 0.811 116 E CB -0.285 29.469 29.700 0.090 0.000 0.746 116 E HN 0.737 nan 8.360 nan 0.000 0.466 117 E N -0.197 120.038 120.200 0.057 0.000 2.077 117 E HA -0.221 4.130 4.350 0.001 0.000 0.193 117 E C 1.288 177.920 176.600 0.052 0.000 0.989 117 E CA 1.508 57.924 56.400 0.027 0.000 0.800 117 E CB -0.117 29.569 29.700 -0.022 0.000 0.746 117 E HN 0.245 nan 8.360 nan 0.000 0.452 118 D N 0.196 120.644 120.400 0.080 0.000 2.117 118 D HA -0.191 4.449 4.640 0.001 0.000 0.197 118 D C 1.417 177.873 176.300 0.260 0.000 0.987 118 D CA 0.933 55.055 54.000 0.203 0.000 0.829 118 D CB -0.612 40.310 40.800 0.203 0.000 0.961 118 D HN 0.444 nan 8.370 nan 0.000 0.460 119 W N 1.584 122.894 121.300 0.018 0.000 2.363 119 W HA -0.181 4.479 4.660 0.001 0.000 0.296 119 W C 1.995 178.500 176.519 -0.024 0.000 1.212 119 W CA 1.338 58.678 57.345 -0.007 0.000 1.260 119 W CB 0.042 29.490 29.460 -0.021 0.000 1.131 119 W HN -0.029 nan 8.180 nan 0.000 0.530 120 A N 0.661 123.426 122.820 -0.091 0.000 1.933 120 A HA -0.257 4.063 4.320 0.001 0.000 0.218 120 A C 1.974 179.435 177.584 -0.205 0.000 1.175 120 A CA 2.455 54.362 52.037 -0.217 0.000 0.628 120 A CB -1.179 17.789 19.000 -0.054 0.000 0.814 120 A HN 0.379 nan 8.150 nan 0.000 0.444 121 S N -1.366 114.292 115.700 -0.069 0.000 2.548 121 S HA 0.262 4.733 4.470 0.001 0.000 0.215 121 S C 1.312 175.896 174.600 -0.026 0.000 0.976 121 S CA 0.584 58.786 58.200 0.004 0.000 0.908 121 S CB -0.180 63.080 63.200 0.099 0.000 0.781 121 S HN 0.410 nan 8.310 nan 0.000 0.519 122 L N 0.971 122.110 121.223 -0.140 0.000 2.701 122 L HA 0.223 4.564 4.340 0.001 0.000 0.238 122 L C 2.563 179.185 176.870 -0.412 0.000 1.106 122 L CA 0.272 55.014 54.840 -0.164 0.000 0.898 122 L CB -0.201 41.839 42.059 -0.030 0.000 1.188 122 L HN 0.412 nan 8.230 nan 0.000 0.508 123 Q N -0.444 118.781 119.800 -0.958 0.000 2.364 123 Q HA -0.170 4.170 4.340 0.001 0.000 0.207 123 Q C 1.065 176.624 176.000 -0.734 0.000 0.970 123 Q CA 1.211 56.183 55.803 -1.385 0.000 0.888 123 Q CB -0.198 27.356 28.738 -1.973 0.000 0.951 123 Q HN 0.523 nan 8.270 nan 0.000 0.469 124 H N 0.199 119.102 119.070 -0.279 0.000 2.526 124 H HA 0.280 4.836 4.556 0.001 0.000 0.274 124 H C 0.447 175.725 175.328 -0.084 0.000 0.999 124 H CA -0.053 55.908 56.048 -0.145 0.000 1.157 124 H CB 0.127 29.817 29.762 -0.120 0.000 1.407 124 H HN 0.221 nan 8.280 nan 0.000 0.568 125 L N 0.583 121.795 121.223 -0.018 0.000 2.472 125 L HA 0.274 4.615 4.340 0.001 0.000 0.260 125 L C 0.912 177.791 176.870 0.015 0.000 1.209 125 L CA -0.602 54.239 54.840 0.002 0.000 0.817 125 L CB 0.422 42.476 42.059 -0.009 0.000 1.106 125 L HN 0.089 nan 8.230 nan 0.000 0.479 126 A N 1.043 123.867 122.820 0.007 0.000 2.316 126 A HA 0.303 4.623 4.320 0.001 0.000 0.284 126 A C 0.678 178.255 177.584 -0.012 0.000 1.115 126 A CA -0.260 51.778 52.037 0.001 0.000 0.812 126 A CB 0.453 19.442 19.000 -0.019 0.000 1.064 126 A HN 0.870 nan 8.150 nan 0.000 0.489 127 N N -0.415 118.281 118.700 -0.007 0.000 2.747 127 N HA -0.144 4.596 4.740 0.001 0.000 0.249 127 N C -0.423 175.059 175.510 -0.047 0.000 1.107 127 N CA 0.804 53.836 53.050 -0.030 0.000 0.707 127 N CB -1.389 37.053 38.487 -0.075 0.000 1.054 127 N HN 0.669 nan 8.380 nan 0.000 0.555 128 I N 0.819 121.342 120.570 -0.078 0.000 2.598 128 I HA -0.055 4.116 4.170 0.001 0.000 0.284 128 I C 1.675 177.613 176.117 -0.298 0.000 1.140 128 I CA 0.034 61.228 61.300 -0.178 0.000 1.420 128 I CB 0.615 38.461 38.000 -0.257 0.000 1.387 128 I HN 0.006 nan 8.210 nan 0.000 0.553 129 R N 4.724 125.218 120.500 -0.009 0.000 2.279 129 R HA 0.479 4.819 4.340 0.001 0.000 0.195 129 R C 0.011 176.489 176.300 0.296 0.000 0.905 129 R CA 0.098 56.333 56.100 0.225 0.000 1.044 129 R CB 0.338 30.943 30.300 0.509 0.000 1.056 129 R HN 0.712 nan 8.270 nan 0.000 0.535 130 A N -0.091 122.837 122.820 0.180 0.000 2.601 130 A HA 0.612 4.932 4.320 0.001 0.000 0.291 130 A C -1.469 176.139 177.584 0.040 0.000 1.075 130 A CA -0.543 51.559 52.037 0.109 0.000 0.671 130 A CB 1.541 20.622 19.000 0.135 0.000 1.277 130 A HN -0.120 nan 8.150 nan 0.000 0.417 131 V N 1.134 121.021 119.914 -0.045 0.000 2.656 131 V HA 0.582 4.703 4.120 0.001 0.000 0.307 131 V C -0.713 175.336 176.094 -0.076 0.000 1.051 131 V CA -0.253 61.975 62.300 -0.120 0.000 0.893 131 V CB 1.671 33.269 31.823 -0.375 0.000 0.999 131 V HN 0.695 nan 8.190 nan 0.000 0.426 132 I N 3.642 124.166 120.570 -0.077 0.000 2.418 132 I HA 0.815 4.985 4.170 0.001 0.000 0.287 132 I C 0.105 176.217 176.117 -0.009 0.000 1.008 132 I CA -0.383 60.871 61.300 -0.078 0.000 1.104 132 I CB 1.844 39.675 38.000 -0.281 0.000 1.264 132 I HN 0.752 nan 8.210 nan 0.000 0.438 133 A N 4.667 127.511 122.820 0.039 0.000 2.485 133 A HA 0.560 4.881 4.320 0.001 0.000 0.292 133 A C -0.613 177.129 177.584 0.262 0.000 1.147 133 A CA -0.500 51.602 52.037 0.110 0.000 0.750 133 A CB 0.933 19.928 19.000 -0.009 0.000 1.331 133 A HN 0.754 nan 8.150 nan 0.000 0.419 134 W N 0.399 121.702 121.300 0.004 0.000 2.576 134 W HA 0.186 4.846 4.660 0.001 0.000 0.270 134 W C 0.910 177.432 176.519 0.006 0.000 1.255 134 W CA 1.094 58.450 57.345 0.017 0.000 1.314 134 W CB 0.107 29.586 29.460 0.031 0.000 1.101 134 W HN 0.810 nan 8.180 nan 0.000 0.595 135 E N -0.951 119.380 120.200 0.219 0.000 2.449 135 E HA 0.369 4.719 4.350 0.001 0.000 0.278 135 E C -2.596 174.024 176.600 0.033 0.000 0.992 135 E CA -2.107 54.360 56.400 0.112 0.000 0.807 135 E CB 1.346 31.114 29.700 0.113 0.000 1.350 135 E HN -0.350 nan 8.360 nan 0.000 0.462 136 P HA 0.151 nan 4.420 nan 0.000 0.272 136 P C -0.716 176.553 177.300 -0.052 0.000 1.223 136 P CA -0.222 62.854 63.100 -0.040 0.000 0.784 136 P CB 0.812 32.494 31.700 -0.030 0.000 0.923 137 L N 0.916 122.079 121.223 -0.101 0.000 2.334 137 L HA 0.409 4.749 4.340 0.001 0.000 0.272 137 L C 1.065 177.914 176.870 -0.035 0.000 1.020 137 L CA -0.945 53.840 54.840 -0.092 0.000 0.812 137 L CB 1.211 43.112 42.059 -0.264 0.000 1.264 137 L HN 0.355 nan 8.230 nan 0.000 0.439 138 E N 0.424 120.642 120.200 0.030 0.000 2.342 138 E HA 0.500 4.851 4.350 0.001 0.000 0.257 138 E C 0.237 176.878 176.600 0.067 0.000 1.150 138 E CA 0.105 56.531 56.400 0.043 0.000 0.926 138 E CB 0.950 30.684 29.700 0.056 0.000 1.074 138 E HN 0.793 nan 8.360 nan 0.000 0.449 139 G N 1.068 109.898 108.800 0.050 0.000 2.804 139 G HA2 -0.208 3.753 3.960 0.001 0.000 0.230 139 G HA3 -0.208 3.753 3.960 0.001 0.000 0.230 139 G C -2.414 172.513 174.900 0.045 0.000 1.386 139 G CA -0.999 44.134 45.100 0.056 0.000 0.875 139 G HN 0.428 nan 8.290 nan 0.000 0.557 140 P HA 0.628 nan 4.420 nan 0.000 0.274 140 P C -0.551 176.775 177.300 0.043 0.000 1.237 140 P CA -0.621 62.493 63.100 0.024 0.000 0.793 140 P CB 0.834 32.545 31.700 0.018 0.000 0.977 141 L N 1.479 122.697 121.223 -0.009 0.000 2.476 141 L HA 0.446 4.786 4.340 0.001 0.000 0.269 141 L C 0.289 177.089 176.870 -0.117 0.000 0.965 141 L CA -0.579 54.246 54.840 -0.024 0.000 0.845 141 L CB 1.549 43.553 42.059 -0.092 0.000 1.259 141 L HN 0.500 nan 8.230 nan 0.000 0.403 142 A N 4.170 126.845 122.820 -0.241 0.000 2.278 142 A HA 0.203 4.523 4.320 0.001 0.000 0.212 142 A C 0.212 177.448 177.584 -0.580 0.000 1.213 142 A CA 0.299 52.090 52.037 -0.410 0.000 0.840 142 A CB -0.363 18.364 19.000 -0.456 0.000 0.866 142 A HN 0.725 nan 8.150 nan 0.000 0.489 143 H N -0.478 118.601 119.070 0.015 0.000 2.821 143 H HA 0.384 4.940 4.556 0.001 0.000 0.373 143 H C -2.903 172.332 175.328 -0.156 0.000 1.165 143 H CA -2.268 53.772 56.048 -0.014 0.000 1.154 143 H CB 1.027 30.811 29.762 0.038 0.000 1.765 143 H HN 0.055 nan 8.280 nan 0.000 0.549 144 P HA 0.074 nan 4.420 nan 0.000 0.269 144 P C -0.351 176.636 177.300 -0.521 0.000 1.209 144 P CA -0.214 62.622 63.100 -0.441 0.000 0.776 144 P CB 1.047 32.330 31.700 -0.696 0.000 0.876 145 V N 3.602 123.142 119.914 -0.623 0.000 2.540 145 V HA 0.454 4.575 4.120 0.001 0.000 0.302 145 V C -0.139 175.611 176.094 -0.574 0.000 1.035 145 V CA -0.329 61.688 62.300 -0.471 0.000 0.873 145 V CB 1.054 32.670 31.823 -0.345 0.000 0.992 145 V HN 0.389 nan 8.190 nan 0.000 0.428 146 F N 1.272 121.110 119.950 -0.186 0.000 2.579 146 F HA 0.625 5.152 4.527 0.001 0.000 0.324 146 F C 0.627 176.403 175.800 -0.040 0.000 1.058 146 F CA -0.721 57.223 58.000 -0.094 0.000 0.944 146 F CB 2.069 41.056 39.000 -0.021 0.000 1.245 146 F HN 0.434 nan 8.300 nan 0.000 0.477 147 S N 1.255 117.098 115.700 0.239 0.000 2.565 147 S HA 0.192 4.663 4.470 0.001 0.000 0.274 147 S C 0.870 175.619 174.600 0.247 0.000 1.309 147 S CA -0.640 57.660 58.200 0.168 0.000 1.043 147 S CB 0.798 64.067 63.200 0.114 0.000 0.939 147 S HN 0.700 nan 8.310 nan 0.000 0.504 148 L N 5.078 126.408 121.223 0.180 0.000 2.187 148 L HA 0.085 4.425 4.340 0.001 0.000 0.213 148 L C 2.265 179.291 176.870 0.260 0.000 1.100 148 L CA 2.383 57.344 54.840 0.201 0.000 0.765 148 L CB -1.050 41.079 42.059 0.115 0.000 0.904 148 L HN 0.879 nan 8.230 nan 0.000 0.437 149 A N -1.618 121.284 122.820 0.136 0.000 2.119 149 A HA -0.092 4.229 4.320 0.001 0.000 0.216 149 A C 1.377 178.966 177.584 0.009 0.000 1.152 149 A CA 0.911 52.978 52.037 0.050 0.000 0.708 149 A CB -0.508 18.494 19.000 0.002 0.000 0.805 149 A HN 0.462 nan 8.150 nan 0.000 0.460 150 D N 0.668 121.108 120.400 0.067 0.000 3.060 150 D HA 0.029 4.669 4.640 0.001 0.000 0.245 150 D C 0.854 176.831 176.300 -0.538 0.000 1.274 150 D CA 0.237 54.188 54.000 -0.081 0.000 0.864 150 D CB -0.118 40.733 40.800 0.085 0.000 1.073 150 D HN 0.527 nan 8.370 nan 0.000 0.473 151 D N -0.787 119.097 120.400 -0.860 0.000 2.219 151 D HA -0.193 4.447 4.640 0.001 0.000 0.205 151 D C 0.816 176.638 176.300 -0.798 0.000 0.970 151 D CA 0.347 53.429 54.000 -1.529 0.000 0.851 151 D CB 0.099 40.397 40.800 -0.837 0.000 0.943 151 D HN 0.195 nan 8.370 nan 0.000 0.488 152 D N 0.723 120.857 120.400 -0.443 0.000 2.309 152 D HA -0.129 4.511 4.640 0.001 0.000 0.212 152 D C 1.787 177.943 176.300 -0.239 0.000 0.968 152 D CA 0.837 54.675 54.000 -0.270 0.000 0.882 152 D CB 0.119 40.819 40.800 -0.167 0.000 0.918 152 D HN 0.571 nan 8.370 nan 0.000 0.503 153 E N -1.067 118.955 120.200 -0.296 0.000 2.228 153 E HA -0.077 4.273 4.350 0.001 0.000 0.197 153 E C 1.806 178.229 176.600 -0.295 0.000 0.909 153 E CA -0.116 56.183 56.400 -0.168 0.000 0.911 153 E CB -0.013 29.689 29.700 0.003 0.000 0.887 153 E HN 0.296 nan 8.360 nan 0.000 0.481 154 Y N -0.096 119.876 120.300 -0.547 0.000 2.373 154 Y HA 0.065 4.616 4.550 0.001 0.000 0.293 154 Y C 1.710 177.305 175.900 -0.510 0.000 1.129 154 Y CA 0.257 57.803 58.100 -0.924 0.000 1.226 154 Y CB -0.382 37.305 38.460 -1.288 0.000 1.000 154 Y HN 0.016 nan 8.280 nan 0.000 0.549 155 I N 1.640 122.009 120.570 -0.335 0.000 2.163 155 I HA -0.086 4.084 4.170 0.001 0.000 0.240 155 I C -0.346 175.627 176.117 -0.240 0.000 1.081 155 I CA 0.880 62.005 61.300 -0.292 0.000 1.353 155 I CB -2.349 35.487 38.000 -0.274 0.000 1.054 155 I HN 0.177 nan 8.210 nan 0.000 0.407 156 P HA -0.188 nan 4.420 nan 0.000 0.217 156 P C 1.661 178.925 177.300 -0.060 0.000 1.150 156 P CA 1.267 64.302 63.100 -0.108 0.000 0.832 156 P CB -0.161 31.496 31.700 -0.072 0.000 0.787 157 W N 0.206 121.386 121.300 -0.199 0.000 2.355 157 W HA -0.083 4.577 4.660 0.001 0.000 0.309 157 W C 0.804 177.214 176.519 -0.182 0.000 1.206 157 W CA 1.099 58.367 57.345 -0.129 0.000 1.284 157 W CB -0.719 28.680 29.460 -0.101 0.000 1.145 157 W HN -0.219 nan 8.180 nan 0.000 0.502 161 E N 0.815 120.789 120.200 -0.377 0.000 2.077 161 E HA -0.039 4.311 4.350 0.001 0.000 0.193 161 E C 1.727 178.322 176.600 -0.009 0.000 0.989 161 E CA 1.352 57.577 56.400 -0.292 0.000 0.800 161 E CB -0.193 29.197 29.700 -0.518 0.000 0.746 161 E HN 0.316 nan 8.360 nan 0.000 0.452 162 V N 1.193 121.064 119.914 -0.072 0.000 2.307 162 V HA -0.225 3.896 4.120 0.001 0.000 0.245 162 V C 2.485 178.635 176.094 0.094 0.000 1.045 162 V CA 1.682 64.032 62.300 0.083 0.000 1.024 162 V CB -0.435 31.452 31.823 0.106 0.000 0.651 162 V HN 0.172 nan 8.190 nan 0.000 0.449 163 R N 0.499 121.065 120.500 0.111 0.000 2.081 163 R HA -0.135 4.206 4.340 0.001 0.000 0.235 163 R C 2.087 178.409 176.300 0.038 0.000 1.131 163 R CA 1.876 58.021 56.100 0.076 0.000 0.960 163 R CB -0.690 29.702 30.300 0.153 0.000 0.856 163 R HN 0.698 nan 8.270 nan 0.000 0.436 164 T N 0.108 114.684 114.554 0.038 0.000 3.509 164 T HA 0.070 4.420 4.350 0.001 0.000 0.250 164 T C 0.329 175.063 174.700 0.058 0.000 1.076 164 T CA -0.417 61.703 62.100 0.033 0.000 0.966 164 T CB -0.283 68.593 68.868 0.013 0.000 1.046 164 T HN 0.070 nan 8.240 nan 0.000 0.591 165 R N 0.000 120.542 120.500 0.070 0.000 2.786 165 R HA 0.000 4.340 4.340 0.001 0.000 0.208 165 R CA 0.000 56.156 56.100 0.093 0.000 0.921 165 R CB 0.000 30.320 30.300 0.033 0.000 0.687 165 R HN 0.000 nan 8.270 nan 0.000 0.535