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 1s1i_1_V DATA FIRST_RESID 5 DATA SEQUENCE TKTRKHRGHV SAGKGRIGKH RKHPGGRGMA GGEHHHRINM DKYHPGYFGK DATA SEQUENCE VGMRYFHKQQ AHFWKPVLNL DKLWTLIPED KRDQYLKSAS KETAPVIDTL DATA SEQUENCE AAGYGKILGK GRIPNVPVIV KARFVSKLAE EKIRAAGGVV ELI 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.728 174.700 0.046 0.000 1.109 5 T CA 0.000 62.120 62.100 0.034 0.000 1.349 5 T CB 0.000 68.883 68.868 0.026 0.000 0.612 6 K N 0.759 121.181 120.400 0.037 0.000 2.057 6 K HA 0.048 4.368 4.320 0.000 0.000 0.207 6 K C 2.116 178.763 176.600 0.078 0.000 1.049 6 K CA 2.166 58.477 56.287 0.040 0.000 0.931 6 K CB -0.929 31.578 32.500 0.011 0.000 0.714 6 K HN 0.497 nan 8.250 nan 0.000 0.440 7 T N 0.183 114.779 114.554 0.070 0.000 2.788 7 T HA -0.144 4.206 4.350 0.000 0.000 0.268 7 T C 1.940 176.724 174.700 0.139 0.000 1.044 7 T CA 1.273 63.429 62.100 0.092 0.000 1.139 7 T CB -0.107 68.793 68.868 0.054 0.000 0.867 7 T HN 0.232 nan 8.240 nan 0.000 0.454 8 R N 0.351 120.921 120.500 0.117 0.000 2.083 8 R HA -0.043 4.297 4.340 0.000 0.000 0.237 8 R C 0.016 176.443 176.300 0.210 0.000 1.137 8 R CA 1.152 57.340 56.100 0.146 0.000 0.951 8 R CB -0.073 30.281 30.300 0.089 0.000 0.851 8 R HN 0.154 nan 8.270 nan 0.000 0.434 9 K N 1.114 121.605 120.400 0.152 0.000 2.349 9 K HA 0.002 4.322 4.320 0.000 0.000 0.289 9 K C 0.341 177.105 176.600 0.274 0.000 1.064 9 K CA 0.262 56.624 56.287 0.126 0.000 0.947 9 K CB 0.785 33.361 32.500 0.126 0.000 1.007 9 K HN 0.441 nan 8.250 nan 0.000 0.478 10 H N 1.247 120.322 119.070 0.008 0.000 2.312 10 H HA 0.160 4.716 4.556 0.000 0.000 0.215 10 H C 0.432 175.347 175.328 -0.688 0.000 0.870 10 H CA -0.451 55.468 56.048 -0.216 0.000 0.982 10 H CB 0.078 29.795 29.762 -0.074 0.000 1.330 10 H HN 0.335 nan 8.280 nan 0.000 0.399 11 R N 1.709 121.591 120.500 -1.031 0.000 2.738 11 R HA 0.196 4.536 4.340 0.000 0.000 0.268 11 R C 0.796 176.831 176.300 -0.442 0.000 1.062 11 R CA 1.527 57.247 56.100 -0.633 0.000 1.158 11 R CB 0.184 30.156 30.300 -0.547 0.000 1.046 11 R HN 0.725 nan 8.270 nan 0.000 0.493 12 G N 1.743 110.386 108.800 -0.261 0.000 2.284 12 G HA2 -0.226 3.734 3.960 0.000 0.000 0.230 12 G HA3 -0.226 3.734 3.960 0.000 0.000 0.230 12 G C -0.181 174.697 174.900 -0.036 0.000 1.021 12 G CA 0.476 45.506 45.100 -0.117 0.000 0.619 12 G HN 0.921 nan 8.290 nan 0.000 0.510 13 H N -0.743 118.310 119.070 -0.028 0.000 2.609 13 H HA 0.704 5.260 4.556 0.000 0.000 0.344 13 H C -0.435 174.898 175.328 0.009 0.000 1.040 13 H CA -0.466 55.579 56.048 -0.005 0.000 1.216 13 H CB 1.834 31.597 29.762 0.002 0.000 1.529 13 H HN 0.402 nan 8.280 nan 0.000 0.519 14 V N 3.686 123.661 119.914 0.101 0.000 2.637 14 V HA 0.208 4.328 4.120 0.000 0.000 0.296 14 V C 0.428 176.599 176.094 0.128 0.000 1.046 14 V CA 1.213 63.552 62.300 0.066 0.000 1.066 14 V CB 0.570 32.421 31.823 0.047 0.000 0.968 14 V HN 1.173 nan 8.190 nan 0.000 0.483 15 S N 3.867 119.633 115.700 0.111 0.000 3.089 15 S HA 0.017 4.487 4.470 0.000 0.000 0.857 15 S C -0.494 174.266 174.600 0.266 0.000 1.012 15 S CA 0.072 58.353 58.200 0.136 0.000 1.286 15 S CB -1.001 62.259 63.200 0.101 0.000 0.913 15 S HN 2.451 nan 8.310 nan 0.000 0.247 16 A N 4.442 127.399 122.820 0.229 0.000 2.337 16 A HA 0.979 5.299 4.320 0.000 0.000 0.331 16 A C 1.403 179.075 177.584 0.145 0.000 1.137 16 A CA 0.571 52.806 52.037 0.330 0.000 0.807 16 A CB 0.908 20.099 19.000 0.319 0.000 1.250 16 A HN 2.855 nan 8.150 nan 0.000 0.468 17 G N 1.081 109.920 108.800 0.064 0.000 2.498 17 G HA2 -0.156 3.804 3.960 0.000 0.000 0.251 17 G HA3 -0.156 3.804 3.960 0.000 0.000 0.251 17 G C 0.177 175.072 174.900 -0.009 0.000 1.170 17 G CA 0.124 45.231 45.100 0.011 0.000 0.944 17 G HN 1.047 nan 8.290 nan 0.000 0.567 18 K N 2.446 122.843 120.400 -0.004 0.000 2.447 18 K HA 0.393 4.713 4.320 0.000 0.000 0.281 18 K C 0.964 177.572 176.600 0.014 0.000 1.031 18 K CA 0.716 57.000 56.287 -0.005 0.000 1.019 18 K CB 0.009 32.507 32.500 -0.003 0.000 0.918 18 K HN 1.250 nan 8.250 nan 0.000 0.476 19 G N 3.642 112.443 108.800 0.003 0.000 2.361 19 G HA2 0.378 4.338 3.960 0.000 0.000 0.260 19 G HA3 0.378 4.338 3.960 0.000 0.000 0.260 19 G C -0.350 174.562 174.900 0.021 0.000 1.261 19 G CA -0.101 45.008 45.100 0.015 0.000 0.897 19 G HN 0.672 nan 8.290 nan 0.000 0.499 20 R N 1.054 121.573 120.500 0.032 0.000 3.652 20 R HA 0.235 4.575 4.340 0.000 0.000 0.274 20 R C -2.374 173.947 176.300 0.035 0.000 0.967 20 R CA -0.751 55.365 56.100 0.028 0.000 0.907 20 R CB -0.024 30.289 30.300 0.022 0.000 1.311 20 R HN 0.631 nan 8.270 nan 0.000 0.552 21 I N 2.042 122.629 120.570 0.028 0.000 2.474 21 I HA 0.661 4.831 4.170 0.000 0.000 0.294 21 I C 0.876 177.009 176.117 0.026 0.000 1.005 21 I CA 0.759 62.077 61.300 0.030 0.000 1.113 21 I CB 1.928 39.944 38.000 0.026 0.000 1.289 21 I HN 0.936 nan 8.210 nan 0.000 0.436 22 G N 4.940 113.758 108.800 0.030 0.000 2.160 22 G HA2 -0.313 3.647 3.960 0.000 0.000 0.251 22 G HA3 -0.313 3.647 3.960 0.000 0.000 0.251 22 G C 0.259 175.173 174.900 0.022 0.000 1.008 22 G CA 0.636 45.753 45.100 0.028 0.000 0.724 22 G HN 0.848 nan 8.290 nan 0.000 0.514 23 K N -0.037 120.382 120.400 0.031 0.000 2.614 23 K HA 0.386 4.706 4.320 0.000 0.000 0.275 23 K C 0.862 177.486 176.600 0.040 0.000 1.055 23 K CA -0.462 55.844 56.287 0.032 0.000 0.961 23 K CB -0.158 32.375 32.500 0.055 0.000 1.220 23 K HN 0.255 nan 8.250 nan 0.000 0.491 24 H N 1.634 120.687 119.070 -0.029 0.000 3.167 24 H HA -0.061 4.496 4.556 0.000 0.000 0.306 24 H C 0.054 175.423 175.328 0.069 0.000 0.965 24 H CA 0.739 56.777 56.048 -0.016 0.000 1.408 24 H CB 0.366 30.123 29.762 -0.009 0.000 1.406 24 H HN 0.665 nan 8.280 nan 0.000 0.576 25 R N 3.717 124.091 120.500 -0.211 0.000 3.315 25 R HA 0.334 4.674 4.340 0.000 0.000 0.239 25 R C -0.628 175.557 176.300 -0.191 0.000 1.532 25 R CA -1.088 54.978 56.100 -0.057 0.000 1.033 25 R CB 0.446 30.769 30.300 0.037 0.000 1.586 25 R HN 0.244 nan 8.270 nan 0.000 0.512 26 K N 2.390 122.716 120.400 -0.122 0.000 2.419 26 K HA 0.174 4.494 4.320 0.000 0.000 0.282 26 K C -0.282 176.101 176.600 -0.361 0.000 1.056 26 K CA 0.645 56.828 56.287 -0.173 0.000 1.035 26 K CB -0.442 31.966 32.500 -0.152 0.000 0.921 26 K HN 0.505 nan 8.250 nan 0.000 0.472 27 H N 1.066 119.993 119.070 -0.239 0.000 2.932 27 H HA 0.117 4.673 4.556 0.000 0.000 0.307 27 H C -1.799 173.522 175.328 -0.012 0.000 1.391 27 H CA -1.014 54.934 56.048 -0.168 0.000 1.130 27 H CB 1.424 31.025 29.762 -0.267 0.000 1.836 27 H HN 0.173 nan 8.280 nan 0.000 0.522 28 P HA 0.140 nan 4.420 nan 0.000 0.222 28 P C -0.033 177.279 177.300 0.020 0.000 1.153 28 P CA 0.970 64.171 63.100 0.168 0.000 0.798 28 P CB 0.666 32.432 31.700 0.111 0.000 0.796 29 G N -2.761 106.003 108.800 -0.061 0.000 2.358 29 G HA2 0.468 4.428 3.960 0.000 0.000 0.301 29 G HA3 0.468 4.428 3.960 0.000 0.000 0.301 29 G C -0.529 174.284 174.900 -0.144 0.000 1.539 29 G CA 0.031 45.054 45.100 -0.129 0.000 0.893 29 G HN 0.318 nan 8.290 nan 0.000 0.636 30 G N -0.127 108.587 108.800 -0.143 0.000 2.828 30 G HA2 0.225 4.186 3.960 0.000 0.000 0.463 30 G HA3 0.225 4.186 3.960 0.000 0.000 0.463 30 G C -0.559 174.288 174.900 -0.087 0.000 1.394 30 G CA -0.211 44.809 45.100 -0.133 0.000 0.862 30 G HN 0.905 nan 8.290 nan 0.000 0.540 31 R N 0.563 121.022 120.500 -0.067 0.000 2.514 31 R HA 0.663 5.003 4.340 0.000 0.000 0.301 31 R C 1.069 177.347 176.300 -0.038 0.000 0.962 31 R CA 0.655 56.728 56.100 -0.045 0.000 0.882 31 R CB 0.778 31.057 30.300 -0.035 0.000 1.143 31 R HN 2.509 nan 8.270 nan 0.000 0.452 32 G N 2.739 111.525 108.800 -0.025 0.000 2.547 32 G HA2 -0.294 3.666 3.960 0.000 0.000 0.271 32 G HA3 -0.294 3.666 3.960 0.000 0.000 0.271 32 G C -0.036 174.848 174.900 -0.028 0.000 1.209 32 G CA -0.361 44.726 45.100 -0.021 0.000 0.959 32 G HN 0.442 nan 8.290 nan 0.000 0.563 33 M N 1.518 121.098 119.600 -0.033 0.000 2.248 33 M HA 0.490 4.970 4.480 0.000 0.000 0.337 33 M C 1.293 177.559 176.300 -0.058 0.000 1.121 33 M CA 0.454 55.729 55.300 -0.042 0.000 1.155 33 M CB 0.230 32.797 32.600 -0.055 0.000 1.514 33 M HN 1.258 nan 8.290 nan 0.000 0.452 34 A N 2.353 125.130 122.820 -0.072 0.000 2.292 34 A HA 0.557 4.877 4.320 0.000 0.000 0.265 34 A C 0.806 178.355 177.584 -0.057 0.000 1.133 34 A CA -0.062 51.889 52.037 -0.142 0.000 0.807 34 A CB -0.397 18.466 19.000 -0.229 0.000 1.102 34 A HN 0.930 nan 8.150 nan 0.000 0.502 35 G N -0.898 107.901 108.800 -0.002 0.000 2.353 35 G HA2 0.421 4.381 3.960 0.000 0.000 0.239 35 G HA3 0.421 4.381 3.960 0.000 0.000 0.239 35 G C 0.610 175.644 174.900 0.224 0.000 1.295 35 G CA 0.217 45.462 45.100 0.243 0.000 0.884 35 G HN 1.312 nan 8.290 nan 0.000 0.537 36 G N 1.880 110.716 108.800 0.061 0.000 2.778 36 G HA2 0.487 4.447 3.960 0.000 0.000 0.287 36 G HA3 0.487 4.447 3.960 0.000 0.000 0.287 36 G C 0.216 175.169 174.900 0.089 0.000 0.747 36 G CA 0.296 45.394 45.100 -0.004 0.000 1.961 36 G HN 0.961 nan 8.290 nan 0.000 0.539 37 E N 0.432 120.726 120.200 0.158 0.000 2.299 37 E HA 0.136 4.486 4.350 0.000 0.000 0.260 37 E C -1.118 175.484 176.600 0.004 0.000 1.288 37 E CA -1.065 55.371 56.400 0.061 0.000 0.904 37 E CB 0.274 29.886 29.700 -0.147 0.000 1.562 37 E HN 0.471 nan 8.360 nan 0.000 0.462 38 H N -0.476 118.498 119.070 -0.159 0.000 2.505 38 H HA 0.762 5.318 4.556 -0.000 0.000 0.351 38 H C -0.832 174.212 175.328 -0.472 0.000 1.151 38 H CA -0.205 55.753 56.048 -0.149 0.000 1.339 38 H CB 0.998 30.720 29.762 -0.068 0.000 1.483 38 H HN 0.538 nan 8.280 nan 0.000 0.558 39 H N -1.374 117.723 119.070 0.044 0.000 2.966 39 H HA 0.182 4.738 4.556 -0.000 0.000 0.330 39 H C -0.860 174.485 175.328 0.029 0.000 1.292 39 H CA -1.056 54.957 56.048 -0.058 0.000 1.127 39 H CB 0.832 30.489 29.762 -0.176 0.000 1.863 39 H HN 0.956 nan 8.280 nan 0.000 0.543 40 H N 0.668 119.866 119.070 0.214 0.000 3.216 40 H HA 0.188 4.745 4.556 0.001 0.000 0.263 40 H C 0.367 175.773 175.328 0.131 0.000 1.601 40 H CA -0.068 56.068 56.048 0.148 0.000 1.509 40 H CB -0.315 29.512 29.762 0.108 0.000 1.759 40 H HN 0.715 nan 8.280 nan 0.000 0.533 41 R N 0.264 120.829 120.500 0.108 0.000 3.946 41 R HA -0.297 4.043 4.340 0.000 0.000 0.329 41 R C -0.430 175.887 176.300 0.029 0.000 1.209 41 R CA 1.668 57.817 56.100 0.082 0.000 0.909 41 R CB -2.855 27.502 30.300 0.095 0.000 1.355 41 R HN 0.642 nan 8.270 nan 0.000 0.539 42 I N -0.170 120.370 120.570 -0.050 0.000 2.193 42 I HA -0.025 4.145 4.170 0.000 0.000 0.240 42 I C 1.214 177.322 176.117 -0.015 0.000 1.084 42 I CA 1.176 62.411 61.300 -0.108 0.000 1.365 42 I CB -0.190 37.628 38.000 -0.302 0.000 1.064 42 I HN 0.378 nan 8.210 nan 0.000 0.410 43 N N -0.481 118.271 118.700 0.086 0.000 2.555 43 N HA 0.414 5.154 4.740 0.000 0.000 0.265 43 N C -0.742 174.927 175.510 0.265 0.000 1.135 43 N CA -0.201 52.935 53.050 0.142 0.000 0.925 43 N CB 2.670 41.207 38.487 0.083 0.000 1.662 43 N HN 0.106 nan 8.380 nan 0.000 0.489 44 M N 0.480 120.259 119.600 0.299 0.000 1.439 44 M HA 0.049 4.530 4.480 0.000 0.000 0.569 44 M C -1.672 174.753 176.300 0.209 0.000 2.224 44 M CA -0.019 55.472 55.300 0.318 0.000 0.522 44 M CB 0.119 32.809 32.600 0.149 0.000 4.346 44 M HN 0.507 nan 8.290 nan 0.000 0.425 45 D N 3.649 124.057 120.400 0.013 0.000 3.357 45 D HA -0.100 4.540 4.640 0.000 0.000 0.238 45 D C -1.076 175.132 176.300 -0.152 0.000 1.126 45 D CA 1.120 55.109 54.000 -0.019 0.000 0.984 45 D CB -0.908 39.937 40.800 0.074 0.000 0.925 45 D HN 0.448 nan 8.370 nan 0.000 0.414 46 K N 0.761 120.968 120.400 -0.321 0.000 2.435 46 K HA -0.158 4.162 4.320 0.000 0.000 0.249 46 K C -0.053 176.374 176.600 -0.288 0.000 1.037 46 K CA 1.211 57.251 56.287 -0.412 0.000 1.129 46 K CB -0.124 32.267 32.500 -0.182 0.000 0.737 46 K HN 0.334 nan 8.250 nan 0.000 0.462 47 Y N 0.548 120.913 120.300 0.108 0.000 2.562 47 Y HA 0.482 5.032 4.550 -0.000 0.000 0.343 47 Y C 0.383 176.309 175.900 0.043 0.000 1.025 47 Y CA -1.252 56.916 58.100 0.112 0.000 1.082 47 Y CB 1.529 40.121 38.460 0.220 0.000 1.264 47 Y HN 0.718 nan 8.280 nan 0.000 0.478 48 H N -1.872 117.247 119.070 0.081 0.000 3.568 48 H HA 0.491 5.047 4.556 0.000 0.000 0.220 48 H C -3.389 172.005 175.328 0.110 0.000 1.218 48 H CA -1.478 54.531 56.048 -0.065 0.000 1.363 48 H CB -0.469 28.879 29.762 -0.690 0.000 2.546 48 H HN 0.401 nan 8.280 nan 0.000 0.560 49 P HA 0.525 nan 4.420 nan 0.000 0.278 49 P C 1.315 178.779 177.300 0.274 0.000 1.266 49 P CA 1.112 64.284 63.100 0.120 0.000 0.807 49 P CB 1.213 32.950 31.700 0.063 0.000 1.094 50 G N -0.342 108.587 108.800 0.215 0.000 5.347 50 G HA2 -0.307 3.654 3.960 0.000 0.000 0.299 50 G HA3 -0.307 3.654 3.960 0.000 0.000 0.299 50 G C -0.399 174.692 174.900 0.317 0.000 1.492 50 G CA -0.035 45.194 45.100 0.216 0.000 0.991 50 G HN 0.488 nan 8.290 nan 0.000 0.749 51 Y N 1.163 121.587 120.300 0.207 0.000 2.534 51 Y HA 0.179 4.729 4.550 0.000 0.000 0.412 51 Y C 1.128 177.206 175.900 0.297 0.000 1.033 51 Y CA 1.955 60.189 58.100 0.223 0.000 1.519 51 Y CB -0.911 37.669 38.460 0.200 0.000 1.054 51 Y HN 1.463 nan 8.280 nan 0.000 0.465 52 F N -0.509 119.462 119.950 0.035 0.000 2.183 52 F HA 0.155 4.682 4.527 0.000 0.000 0.318 52 F C 0.516 176.317 175.800 0.002 0.000 0.573 52 F CA 0.735 58.754 58.000 0.032 0.000 0.912 52 F CB -0.928 38.115 39.000 0.071 0.000 4.135 52 F HN 1.138 nan 8.300 nan 0.000 0.137 53 G N 2.706 111.463 108.800 -0.072 0.000 3.224 53 G HA2 0.409 4.369 3.960 0.000 0.000 0.684 53 G HA3 0.409 4.369 3.960 0.000 0.000 0.684 53 G C -1.009 173.806 174.900 -0.141 0.000 1.180 53 G CA 0.001 45.067 45.100 -0.057 0.000 1.099 53 G HN 0.951 nan 8.290 nan 0.000 0.476 54 K N 1.983 122.294 120.400 -0.147 0.000 2.589 54 K HA 0.381 4.701 4.320 0.000 0.000 0.298 54 K C 0.264 176.809 176.600 -0.093 0.000 1.136 54 K CA -0.790 55.427 56.287 -0.117 0.000 1.020 54 K CB 1.353 33.769 32.500 -0.139 0.000 1.345 54 K HN 0.633 nan 8.250 nan 0.000 0.478 55 V N 2.950 122.832 119.914 -0.053 0.000 2.694 55 V HA 0.439 4.559 4.120 0.000 0.000 0.306 55 V C 0.995 177.071 176.094 -0.030 0.000 1.054 55 V CA 1.240 63.521 62.300 -0.031 0.000 1.161 55 V CB 0.379 32.191 31.823 -0.018 0.000 0.916 55 V HN 1.021 nan 8.190 nan 0.000 0.490 56 G N 3.887 112.678 108.800 -0.016 0.000 2.699 56 G HA2 0.008 3.968 3.960 0.000 0.000 0.686 56 G HA3 0.008 3.968 3.960 0.000 0.000 0.686 56 G C -1.167 173.728 174.900 -0.009 0.000 1.301 56 G CA -0.122 44.973 45.100 -0.007 0.000 0.816 56 G HN 0.998 nan 8.290 nan 0.000 0.595 57 M N 0.537 120.143 119.600 0.009 0.000 2.456 57 M HA 0.862 5.342 4.480 0.000 0.000 0.324 57 M C -0.183 176.137 176.300 0.034 0.000 1.124 57 M CA -0.708 54.606 55.300 0.024 0.000 0.959 57 M CB 1.841 34.467 32.600 0.043 0.000 1.692 57 M HN 0.947 nan 8.290 nan 0.000 0.444 58 R N 2.526 123.062 120.500 0.060 0.000 2.668 58 R HA 0.480 4.820 4.340 0.000 0.000 0.272 58 R C -2.386 174.009 176.300 0.158 0.000 1.019 58 R CA -0.622 55.520 56.100 0.069 0.000 0.894 58 R CB 1.602 31.919 30.300 0.029 0.000 1.228 58 R HN 0.767 nan 8.270 nan 0.000 0.460 59 Y N 4.057 124.341 120.300 -0.027 0.000 2.391 59 Y HA 0.215 4.765 4.550 0.000 0.000 0.341 59 Y C 0.445 176.316 175.900 -0.047 0.000 0.965 59 Y CA -1.183 56.906 58.100 -0.019 0.000 1.067 59 Y CB 1.093 39.496 38.460 -0.094 0.000 1.199 59 Y HN 0.619 nan 8.280 nan 0.000 0.450 60 F N 0.965 120.599 119.950 -0.527 0.000 2.134 60 F HA -0.081 4.446 4.527 0.000 0.000 0.299 60 F C 1.526 177.190 175.800 -0.226 0.000 1.097 60 F CA 1.817 59.599 58.000 -0.363 0.000 1.264 60 F CB -0.912 37.829 39.000 -0.430 0.000 1.001 60 F HN 0.617 nan 8.300 nan 0.000 0.479 61 H N 0.196 118.675 119.070 -0.986 0.000 2.353 61 H HA -0.007 4.549 4.556 0.000 0.000 0.300 61 H C 0.876 176.262 175.328 0.097 0.000 1.090 61 H CA 1.337 57.235 56.048 -0.249 0.000 1.327 61 H CB -0.215 29.543 29.762 -0.007 0.000 1.383 61 H HN -0.074 nan 8.280 nan 0.000 0.508 62 K N 2.301 122.743 120.400 0.070 0.000 2.366 62 K HA -0.047 4.273 4.320 0.000 0.000 0.279 62 K C -0.169 176.293 176.600 -0.230 0.000 1.098 62 K CA 0.512 56.417 56.287 -0.635 0.000 1.087 62 K CB -0.372 31.850 32.500 -0.463 0.000 0.901 62 K HN 0.797 nan 8.250 nan 0.000 0.463 63 Q N 1.219 120.933 119.800 -0.144 0.000 2.789 63 Q HA -0.065 4.275 4.340 0.000 0.000 0.316 63 Q C -1.241 174.714 176.000 -0.075 0.000 0.736 63 Q CA -0.835 54.920 55.803 -0.080 0.000 1.053 63 Q CB -0.153 28.549 28.738 -0.059 0.000 1.208 63 Q HN 0.307 nan 8.270 nan 0.000 0.478 64 Q N 0.663 120.407 119.800 -0.092 0.000 2.454 64 Q HA 0.475 4.815 4.340 0.000 0.000 0.247 64 Q C 0.130 176.042 176.000 -0.147 0.000 1.028 64 Q CA 2.029 57.744 55.803 -0.147 0.000 0.910 64 Q CB 0.552 29.221 28.738 -0.115 0.000 1.276 64 Q HN 1.377 nan 8.270 nan 0.000 0.489 65 A N 1.242 123.919 122.820 -0.238 0.000 2.872 65 A HA -0.255 4.066 4.320 0.000 0.000 0.273 65 A C -0.563 176.866 177.584 -0.259 0.000 1.442 65 A CA 1.552 53.448 52.037 -0.234 0.000 0.801 65 A CB -2.676 16.254 19.000 -0.117 0.000 1.031 65 A HN 0.858 nan 8.150 nan 0.000 0.582 66 H N -2.063 116.755 119.070 -0.419 0.000 2.731 66 H HA 0.736 5.293 4.556 0.000 0.000 0.368 66 H C -0.067 174.960 175.328 -0.501 0.000 1.168 66 H CA -0.898 54.923 56.048 -0.379 0.000 1.181 66 H CB 0.556 30.227 29.762 -0.152 0.000 1.743 66 H HN 0.217 nan 8.280 nan 0.000 0.547 67 F N 2.462 122.047 119.950 -0.609 0.000 2.459 67 F HA 0.166 4.693 4.527 0.000 0.000 0.346 67 F C -0.294 175.594 175.800 0.148 0.000 1.128 67 F CA 0.167 58.048 58.000 -0.198 0.000 1.268 67 F CB 0.445 39.322 39.000 -0.205 0.000 1.161 67 F HN 0.421 nan 8.300 nan 0.000 0.583 68 W N 2.288 123.738 121.300 0.249 0.000 2.975 68 W HA 0.593 5.253 4.660 0.000 0.000 0.342 68 W C -0.842 175.791 176.519 0.190 0.000 1.168 68 W CA -2.094 55.368 57.345 0.196 0.000 1.141 68 W CB -0.003 29.534 29.460 0.128 0.000 1.445 68 W HN 0.377 nan 8.180 nan 0.000 0.560 69 K N 0.641 121.244 120.400 0.338 0.000 2.863 69 K HA 0.553 4.874 4.320 0.000 0.000 0.304 69 K C -2.324 174.338 176.600 0.103 0.000 1.015 69 K CA -1.437 54.972 56.287 0.203 0.000 1.093 69 K CB -1.366 31.221 32.500 0.145 0.000 1.345 69 K HN 0.106 nan 8.250 nan 0.000 0.500 70 P HA 0.097 nan 4.420 nan 0.000 0.274 70 P C -0.751 176.647 177.300 0.163 0.000 1.237 70 P CA -0.458 62.704 63.100 0.103 0.000 0.793 70 P CB 0.846 32.566 31.700 0.033 0.000 0.977 71 V N 0.314 120.290 119.914 0.104 0.000 2.769 71 V HA 0.780 4.900 4.120 0.000 0.000 0.312 71 V C -1.001 175.132 176.094 0.065 0.000 1.061 71 V CA -1.020 61.331 62.300 0.086 0.000 0.931 71 V CB 1.767 33.634 31.823 0.073 0.000 1.010 71 V HN 0.316 nan 8.190 nan 0.000 0.433 72 L N 3.230 124.486 121.223 0.055 0.000 2.388 72 L HA 0.736 5.076 4.340 0.000 0.000 0.264 72 L C -0.710 176.184 176.870 0.039 0.000 0.998 72 L CA -0.323 54.542 54.840 0.041 0.000 0.817 72 L CB 2.332 44.412 42.059 0.035 0.000 1.338 72 L HN 0.845 nan 8.230 nan 0.000 0.414 73 N N 2.787 121.509 118.700 0.036 0.000 2.456 73 N HA 0.346 5.086 4.740 0.000 0.000 0.296 73 N C -0.756 174.790 175.510 0.061 0.000 1.102 73 N CA -0.458 52.621 53.050 0.049 0.000 0.924 73 N CB 2.058 40.576 38.487 0.052 0.000 1.186 73 N HN 0.570 nan 8.380 nan 0.000 0.492 74 L N 2.141 123.417 121.223 0.089 0.000 2.437 74 L HA 0.217 4.557 4.340 0.000 0.000 0.243 74 L C 0.137 177.158 176.870 0.252 0.000 1.346 74 L CA 0.755 55.672 54.840 0.129 0.000 1.233 74 L CB -0.877 41.246 42.059 0.106 0.000 1.436 74 L HN 0.505 nan 8.230 nan 0.000 0.416 75 D N -0.733 119.785 120.400 0.197 0.000 2.464 75 D HA 0.001 4.641 4.640 0.000 0.000 0.272 75 D C 1.256 177.351 176.300 -0.342 0.000 1.224 75 D CA -0.136 54.008 54.000 0.241 0.000 1.118 75 D CB 0.537 41.447 40.800 0.183 0.000 1.710 75 D HN 0.183 nan 8.370 nan 0.000 0.479 76 K N 1.245 121.527 120.400 -0.195 0.000 2.057 76 K HA -0.032 4.288 4.320 0.000 0.000 0.207 76 K C 2.230 178.665 176.600 -0.275 0.000 1.049 76 K CA 0.697 56.827 56.287 -0.262 0.000 0.931 76 K CB -0.310 32.113 32.500 -0.129 0.000 0.714 76 K HN 0.098 nan 8.250 nan 0.000 0.440 77 L N 0.684 121.828 121.223 -0.132 0.000 2.017 77 L HA -0.163 4.177 4.340 0.000 0.000 0.208 77 L C 2.577 179.414 176.870 -0.056 0.000 1.073 77 L CA 1.564 56.362 54.840 -0.069 0.000 0.745 77 L CB -1.259 40.807 42.059 0.012 0.000 0.894 77 L HN 0.411 nan 8.230 nan 0.000 0.432 78 W N -0.800 120.491 121.300 -0.014 0.000 2.388 78 W HA -0.119 4.541 4.660 0.000 0.000 0.294 78 W C 1.710 178.220 176.519 -0.014 0.000 1.212 78 W CA 1.256 58.592 57.345 -0.015 0.000 1.271 78 W CB -1.568 27.885 29.460 -0.011 0.000 1.126 78 W HN 0.081 nan 8.180 nan 0.000 0.535 79 T N 3.065 116.832 114.554 -1.311 0.000 2.746 79 T HA -0.236 4.114 4.350 0.000 0.000 0.267 79 T C 2.043 176.447 174.700 -0.494 0.000 1.039 79 T CA 2.026 63.302 62.100 -1.374 0.000 1.142 79 T CB -0.606 67.556 68.868 -1.176 0.000 0.866 79 T HN 0.259 nan 8.240 nan 0.000 0.444 80 L N -0.498 120.526 121.223 -0.331 0.000 2.017 80 L HA 0.074 4.414 4.340 0.000 0.000 0.208 80 L C 0.134 176.945 176.870 -0.098 0.000 1.073 80 L CA 1.482 56.215 54.840 -0.178 0.000 0.745 80 L CB 0.126 42.099 42.059 -0.144 0.000 0.894 80 L HN 0.131 nan 8.230 nan 0.000 0.432 81 I N -1.251 119.297 120.570 -0.037 0.000 2.802 81 I HA 0.294 4.464 4.170 0.000 0.000 0.298 81 I C -2.061 174.119 176.117 0.105 0.000 1.176 81 I CA -1.747 59.563 61.300 0.016 0.000 1.025 81 I CB 1.763 39.760 38.000 -0.005 0.000 1.243 81 I HN -0.117 nan 8.210 nan 0.000 0.424 82 P HA 0.114 nan 4.420 nan 0.000 0.255 82 P C 0.698 178.040 177.300 0.071 0.000 1.248 82 P CA 0.553 63.691 63.100 0.063 0.000 0.807 82 P CB 0.823 32.552 31.700 0.049 0.000 1.150 83 E N 1.112 121.390 120.200 0.129 0.000 2.038 83 E HA -0.136 4.214 4.350 0.000 0.000 0.195 83 E C 0.766 177.399 176.600 0.055 0.000 1.000 83 E CA 1.480 57.956 56.400 0.127 0.000 0.803 83 E CB -0.454 29.390 29.700 0.241 0.000 0.750 83 E HN 0.495 nan 8.360 nan 0.000 0.448 84 D N -0.190 120.218 120.400 0.012 0.000 2.350 84 D HA 0.222 4.862 4.640 0.000 0.000 0.238 84 D C -0.590 175.696 176.300 -0.024 0.000 0.989 84 D CA -1.057 52.936 54.000 -0.011 0.000 0.921 84 D CB 1.050 41.829 40.800 -0.034 0.000 1.297 84 D HN -0.158 nan 8.370 nan 0.000 0.490 85 K N 0.136 120.524 120.400 -0.021 0.000 2.202 85 K HA 0.513 4.833 4.320 0.000 0.000 0.264 85 K C 0.541 177.115 176.600 -0.043 0.000 1.010 85 K CA -0.310 55.959 56.287 -0.030 0.000 0.940 85 K CB 1.129 33.617 32.500 -0.020 0.000 0.983 85 K HN 0.552 nan 8.250 nan 0.000 0.475 86 R N 0.224 120.686 120.500 -0.063 0.000 3.057 86 R HA 0.285 4.625 4.340 0.000 0.000 0.108 86 R C -1.036 175.205 176.300 -0.098 0.000 0.620 86 R CA -0.597 55.460 56.100 -0.073 0.000 0.400 86 R CB -1.060 29.182 30.300 -0.096 0.000 0.615 86 R HN 0.562 nan 8.270 nan 0.000 0.330 87 D N 2.737 123.028 120.400 -0.183 0.000 2.518 87 D HA -0.052 4.588 4.640 0.000 0.000 0.270 87 D C 1.007 177.061 176.300 -0.410 0.000 1.338 87 D CA 0.396 54.148 54.000 -0.414 0.000 0.983 87 D CB 0.581 40.778 40.800 -1.004 0.000 1.126 87 D HN 0.316 nan 8.370 nan 0.000 0.543 88 Q N 3.510 123.224 119.800 -0.144 0.000 2.084 88 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 88 Q C 0.227 176.172 176.000 -0.090 0.000 0.978 88 Q CA 0.838 56.597 55.803 -0.072 0.000 0.844 88 Q CB -0.058 28.695 28.738 0.024 0.000 0.898 88 Q HN 0.660 nan 8.270 nan 0.000 0.426 89 Y N -0.898 119.397 120.300 -0.007 0.000 2.550 89 Y HA 0.201 4.751 4.550 0.000 0.000 0.343 89 Y C 0.838 176.734 175.900 -0.007 0.000 1.245 89 Y CA -0.660 57.436 58.100 -0.007 0.000 1.462 89 Y CB 0.256 38.712 38.460 -0.007 0.000 1.340 89 Y HN 0.103 nan 8.280 nan 0.000 0.604 90 L N 1.274 122.521 121.223 0.040 0.000 3.608 90 L HA -0.211 4.129 4.340 0.000 0.000 0.422 90 L C -0.950 175.852 176.870 -0.113 0.000 1.260 90 L CA 1.043 55.861 54.840 -0.037 0.000 0.889 90 L CB -0.996 41.028 42.059 -0.059 0.000 1.821 90 L HN 0.983 nan 8.230 nan 0.000 0.884 91 K N 1.486 121.844 120.400 -0.071 0.000 2.426 91 K HA 0.731 5.051 4.320 0.000 0.000 0.254 91 K C -0.595 175.987 176.600 -0.030 0.000 0.936 91 K CA 0.372 56.618 56.287 -0.067 0.000 0.801 91 K CB 1.884 34.340 32.500 -0.074 0.000 1.139 91 K HN 0.444 nan 8.250 nan 0.000 0.424 92 S N 1.881 117.565 115.700 -0.026 0.000 2.547 92 S HA 0.801 5.271 4.470 0.000 0.000 0.270 92 S C -0.520 174.072 174.600 -0.014 0.000 1.150 92 S CA -0.115 58.076 58.200 -0.014 0.000 0.850 92 S CB 1.157 64.351 63.200 -0.009 0.000 1.118 92 S HN 1.355 nan 8.310 nan 0.000 0.461 93 A N 1.911 124.725 122.820 -0.009 0.000 6.366 93 A HA -0.064 4.256 4.320 0.000 0.000 0.248 93 A C 1.620 179.199 177.584 -0.009 0.000 2.181 93 A CA 1.219 53.252 52.037 -0.008 0.000 0.702 93 A CB -2.369 16.625 19.000 -0.009 0.000 1.003 93 A HN 2.536 nan 8.150 nan 0.000 0.367 94 S N -0.282 115.414 115.700 -0.006 0.000 2.359 94 S HA 0.132 4.602 4.470 0.000 0.000 0.224 94 S C 0.790 175.386 174.600 -0.007 0.000 1.035 94 S CA 2.372 60.569 58.200 -0.004 0.000 1.018 94 S CB -0.175 63.025 63.200 -0.001 0.000 0.876 94 S HN 1.758 nan 8.310 nan 0.000 0.448 95 K N 0.401 120.796 120.400 -0.010 0.000 2.571 95 K HA 0.495 4.815 4.320 0.000 0.000 0.289 95 K C -1.834 174.754 176.600 -0.019 0.000 1.028 95 K CA -0.496 55.781 56.287 -0.016 0.000 0.895 95 K CB 1.521 34.017 32.500 -0.006 0.000 1.534 95 K HN 0.536 nan 8.250 nan 0.000 0.421 96 E N -1.026 119.157 120.200 -0.028 0.000 2.454 96 E HA 0.637 4.987 4.350 0.000 0.000 0.279 96 E C -1.257 175.324 176.600 -0.032 0.000 1.029 96 E CA -1.034 55.349 56.400 -0.027 0.000 0.831 96 E CB 1.605 31.288 29.700 -0.027 0.000 1.405 96 E HN 0.619 nan 8.360 nan 0.000 0.463 97 T N -1.977 112.560 114.554 -0.027 0.000 2.887 97 T HA 0.953 5.303 4.350 0.000 0.000 0.292 97 T C -0.187 174.500 174.700 -0.021 0.000 1.087 97 T CA -0.217 61.867 62.100 -0.027 0.000 1.009 97 T CB 1.631 70.484 68.868 -0.025 0.000 1.203 97 T HN 1.299 nan 8.240 nan 0.000 0.518 98 A N 0.512 123.323 122.820 -0.015 0.000 2.366 98 A HA 0.631 4.951 4.320 0.000 0.000 0.288 98 A C -3.102 174.491 177.584 0.015 0.000 1.012 98 A CA -1.222 50.815 52.037 -0.001 0.000 0.554 98 A CB -0.876 18.136 19.000 0.020 0.000 1.527 98 A HN 0.760 nan 8.150 nan 0.000 0.659 99 P HA 0.418 nan 4.420 nan 0.000 0.264 99 P C -0.676 176.667 177.300 0.071 0.000 1.229 99 P CA 0.381 63.518 63.100 0.062 0.000 0.780 99 P CB 0.531 32.279 31.700 0.080 0.000 0.808 100 V N 5.918 125.865 119.914 0.054 0.000 2.464 100 V HA 0.322 4.442 4.120 0.000 0.000 0.255 100 V C 0.128 176.246 176.094 0.040 0.000 0.946 100 V CA -0.107 62.220 62.300 0.045 0.000 0.988 100 V CB 0.018 31.848 31.823 0.012 0.000 1.210 100 V HN 0.435 nan 8.190 nan 0.000 0.523 101 I N 1.417 122.018 120.570 0.052 0.000 2.730 101 I HA 0.415 4.585 4.170 0.000 0.000 0.298 101 I C 1.066 177.190 176.117 0.012 0.000 1.089 101 I CA -0.721 60.605 61.300 0.043 0.000 1.041 101 I CB 2.672 40.724 38.000 0.086 0.000 1.235 101 I HN 0.380 nan 8.210 nan 0.000 0.423 102 D N 2.150 122.546 120.400 -0.006 0.000 2.117 102 D HA -0.105 4.535 4.640 0.000 0.000 0.197 102 D C 0.662 176.932 176.300 -0.049 0.000 0.987 102 D CA 1.401 55.389 54.000 -0.020 0.000 0.829 102 D CB -0.239 40.549 40.800 -0.020 0.000 0.961 102 D HN 0.581 nan 8.370 nan 0.000 0.460 103 T N -1.877 112.622 114.554 -0.091 0.000 2.863 103 T HA 0.496 4.846 4.350 0.000 0.000 0.285 103 T C 0.319 174.839 174.700 -0.300 0.000 1.009 103 T CA -1.020 60.980 62.100 -0.167 0.000 0.989 103 T CB 1.908 70.664 68.868 -0.187 0.000 1.004 103 T HN -0.038 nan 8.240 nan 0.000 0.455 104 L N 2.055 123.075 121.223 -0.337 0.000 3.036 104 L HA 0.426 4.766 4.340 0.000 0.000 0.237 104 L C 1.239 177.578 176.870 -0.885 0.000 1.319 104 L CA -0.371 54.126 54.840 -0.572 0.000 1.112 104 L CB -1.239 40.761 42.059 -0.099 0.000 1.480 104 L HN 0.984 nan 8.230 nan 0.000 0.506 105 A N 0.519 122.827 122.820 -0.853 0.000 2.511 105 A HA 0.526 4.846 4.320 0.000 0.000 0.242 105 A C 0.927 177.693 177.584 -1.363 0.000 1.069 105 A CA 0.326 51.856 52.037 -0.846 0.000 0.763 105 A CB 0.380 19.022 19.000 -0.596 0.000 1.001 105 A HN 0.499 nan 8.150 nan 0.000 0.498 106 A N 1.557 123.641 122.820 -1.227 0.000 2.250 106 A HA 0.650 4.970 4.320 0.000 0.000 0.283 106 A C 1.401 178.365 177.584 -1.033 0.000 1.206 106 A CA 0.221 51.868 52.037 -0.651 0.000 0.840 106 A CB -0.420 18.480 19.000 -0.167 0.000 1.220 106 A HN 2.756 nan 8.150 nan 0.000 0.505 107 G N -2.102 106.686 108.800 -0.020 0.000 2.171 107 G HA2 -0.029 3.931 3.960 0.000 0.000 0.238 107 G HA3 -0.029 3.931 3.960 0.000 0.000 0.238 107 G C -0.235 174.834 174.900 0.281 0.000 1.039 107 G CA 1.168 46.445 45.100 0.294 0.000 0.759 107 G HN 2.273 nan 8.290 nan 0.000 0.501 108 Y N -4.618 115.640 120.300 -0.071 0.000 2.967 108 Y HA 0.707 5.257 4.550 0.000 0.000 0.311 108 Y C 1.078 176.967 175.900 -0.019 0.000 1.555 108 Y CA -1.331 56.744 58.100 -0.042 0.000 1.084 108 Y CB 0.673 39.049 38.460 -0.140 0.000 1.508 108 Y HN 1.643 nan 8.280 nan 0.000 0.457 109 G N 0.496 109.150 108.800 -0.244 0.000 2.143 109 G HA2 -0.095 3.865 3.960 0.000 0.000 0.175 109 G HA3 -0.095 3.865 3.960 0.000 0.000 0.175 109 G C -0.361 174.475 174.900 -0.106 0.000 1.004 109 G CA -0.308 44.581 45.100 -0.352 0.000 0.671 109 G HN 0.765 nan 8.290 nan 0.000 0.512 110 K N 1.088 121.492 120.400 0.006 0.000 2.180 110 K HA 0.615 4.936 4.320 0.000 0.000 0.251 110 K C 0.332 176.949 176.600 0.028 0.000 1.014 110 K CA -0.485 55.819 56.287 0.028 0.000 0.913 110 K CB 1.154 33.694 32.500 0.067 0.000 1.008 110 K HN 0.928 nan 8.250 nan 0.000 0.490 111 I N -0.380 120.205 120.570 0.025 0.000 2.478 111 I HA 0.366 4.536 4.170 0.000 0.000 0.287 111 I C -1.008 175.130 176.117 0.034 0.000 1.042 111 I CA -1.351 59.966 61.300 0.027 0.000 1.067 111 I CB 0.814 38.823 38.000 0.015 0.000 1.233 111 I HN 0.585 nan 8.210 nan 0.000 0.431 112 L N 5.196 126.442 121.223 0.039 0.000 2.439 112 L HA 0.893 5.233 4.340 0.000 0.000 0.259 112 L C 0.385 177.280 176.870 0.042 0.000 1.129 112 L CA 0.389 55.253 54.840 0.039 0.000 0.803 112 L CB 1.544 43.627 42.059 0.040 0.000 1.161 112 L HN 0.884 nan 8.230 nan 0.000 0.462 113 G N 2.142 110.965 108.800 0.039 0.000 2.605 113 G HA2 0.596 4.556 3.960 0.000 0.000 0.304 113 G HA3 0.596 4.556 3.960 0.000 0.000 0.304 113 G C -1.465 173.461 174.900 0.043 0.000 1.333 113 G CA -0.439 44.687 45.100 0.043 0.000 0.973 113 G HN 0.782 nan 8.290 nan 0.000 0.507 114 K N 1.445 121.882 120.400 0.060 0.000 2.536 114 K HA 0.910 5.230 4.320 0.000 0.000 0.269 114 K C 0.309 176.959 176.600 0.084 0.000 0.965 114 K CA 0.031 56.352 56.287 0.057 0.000 0.860 114 K CB 1.507 34.041 32.500 0.056 0.000 1.423 114 K HN 1.990 nan 8.250 nan 0.000 0.438 115 G N 0.695 109.533 108.800 0.063 0.000 2.698 115 G HA2 -0.021 3.939 3.960 0.000 0.000 0.225 115 G HA3 -0.021 3.939 3.960 0.000 0.000 0.225 115 G C -1.483 173.397 174.900 -0.033 0.000 1.345 115 G CA -0.139 45.003 45.100 0.069 0.000 0.871 115 G HN 1.126 nan 8.290 nan 0.000 0.540 116 R N -0.489 119.897 120.500 -0.190 0.000 2.338 116 R HA 0.851 5.191 4.340 0.000 0.000 0.317 116 R C -0.024 176.064 176.300 -0.355 0.000 0.968 116 R CA -0.648 55.287 56.100 -0.274 0.000 0.849 116 R CB 1.168 31.266 30.300 -0.337 0.000 1.128 116 R HN 0.752 nan 8.270 nan 0.000 0.448 117 I N 2.872 123.342 120.570 -0.167 0.000 3.181 117 I HA 0.333 4.503 4.170 0.000 0.000 0.311 117 I C -1.846 174.233 176.117 -0.064 0.000 1.287 117 I CA -2.824 58.425 61.300 -0.085 0.000 0.958 117 I CB 2.053 40.064 38.000 0.018 0.000 1.294 117 I HN 0.462 nan 8.210 nan 0.000 0.467 118 P HA -0.177 nan 4.420 nan 0.000 0.210 118 P C 0.767 178.058 177.300 -0.015 0.000 1.189 118 P CA 1.972 65.066 63.100 -0.009 0.000 0.920 118 P CB 0.405 32.101 31.700 -0.007 0.000 0.782 119 N N -2.385 116.287 118.700 -0.047 0.000 2.927 119 N HA -0.172 4.568 4.740 0.000 0.000 0.220 119 N C 1.060 176.572 175.510 0.002 0.000 0.845 119 N CA 1.472 54.486 53.050 -0.060 0.000 1.089 119 N CB -1.763 36.632 38.487 -0.154 0.000 0.994 119 N HN 0.027 nan 8.380 nan 0.000 0.616 120 V N 0.763 120.698 119.914 0.036 0.000 2.302 120 V HA -0.008 4.112 4.120 0.000 0.000 0.243 120 V C -0.652 175.456 176.094 0.024 0.000 1.036 120 V CA 2.155 64.485 62.300 0.050 0.000 1.020 120 V CB -1.129 30.731 31.823 0.061 0.000 0.657 120 V HN 0.226 nan 8.190 nan 0.000 0.453 121 P HA 0.095 nan 4.420 nan 0.000 0.229 121 P C 0.264 177.574 177.300 0.018 0.000 1.160 121 P CA 1.170 64.276 63.100 0.010 0.000 0.777 121 P CB -0.244 31.455 31.700 -0.001 0.000 0.814 122 V N -3.257 116.668 119.914 0.017 0.000 3.676 122 V HA -0.191 3.929 4.120 0.000 0.000 0.524 122 V C -0.600 175.497 176.094 0.005 0.000 0.682 122 V CA -0.575 61.734 62.300 0.014 0.000 2.082 122 V CB -1.758 30.081 31.823 0.026 0.000 2.492 122 V HN 0.214 nan 8.190 nan 0.000 0.515 123 I N 2.037 122.605 120.570 -0.003 0.000 2.465 123 I HA 0.973 5.143 4.170 0.000 0.000 0.291 123 I C -0.128 175.980 176.117 -0.015 0.000 1.014 123 I CA -1.305 59.989 61.300 -0.010 0.000 1.093 123 I CB 1.086 39.078 38.000 -0.014 0.000 1.267 123 I HN 0.765 nan 8.210 nan 0.000 0.431 124 V N 5.988 125.891 119.914 -0.019 0.000 2.823 124 V HA 0.657 4.777 4.120 0.000 0.000 0.312 124 V C -0.245 175.824 176.094 -0.042 0.000 1.072 124 V CA -0.601 61.683 62.300 -0.026 0.000 0.937 124 V CB 2.191 34.002 31.823 -0.018 0.000 1.013 124 V HN 0.914 nan 8.190 nan 0.000 0.430 125 K N 2.778 123.147 120.400 -0.051 0.000 2.443 125 K HA 0.966 5.286 4.320 0.000 0.000 0.252 125 K C -1.049 175.498 176.600 -0.087 0.000 0.933 125 K CA -0.372 55.871 56.287 -0.074 0.000 0.792 125 K CB 2.218 34.677 32.500 -0.068 0.000 1.185 125 K HN 1.156 nan 8.250 nan 0.000 0.425 126 A N 2.122 124.868 122.820 -0.124 0.000 2.438 126 A HA 0.511 4.831 4.320 0.000 0.000 0.301 126 A C -1.109 176.355 177.584 -0.200 0.000 1.101 126 A CA -0.881 51.067 52.037 -0.149 0.000 0.621 126 A CB 0.760 19.694 19.000 -0.111 0.000 1.350 126 A HN 0.822 nan 8.150 nan 0.000 0.496 127 R N -0.625 119.745 120.500 -0.217 0.000 2.896 127 R HA 0.452 4.792 4.340 0.000 0.000 0.283 127 R C -0.597 175.605 176.300 -0.164 0.000 1.201 127 R CA -0.325 55.648 56.100 -0.211 0.000 1.178 127 R CB -0.077 30.160 30.300 -0.105 0.000 1.152 127 R HN 0.537 nan 8.270 nan 0.000 0.590 128 F N 0.172 120.083 119.950 -0.065 0.000 2.637 128 F HA -0.048 4.479 4.527 0.000 0.000 0.372 128 F C 0.757 176.532 175.800 -0.042 0.000 1.107 128 F CA 0.619 58.590 58.000 -0.049 0.000 1.325 128 F CB 0.106 39.076 39.000 -0.050 0.000 1.016 128 F HN 0.072 nan 8.300 nan 0.000 0.593 129 V N 3.050 123.046 119.914 0.136 0.000 2.715 129 V HA 0.518 4.638 4.120 0.000 0.000 0.310 129 V C -0.063 176.079 176.094 0.080 0.000 1.054 129 V CA -0.609 61.734 62.300 0.072 0.000 0.928 129 V CB 2.001 33.837 31.823 0.023 0.000 1.007 129 V HN 0.842 nan 8.190 nan 0.000 0.437 130 S N 4.163 119.893 115.700 0.051 0.000 2.608 130 S HA 0.255 4.725 4.470 0.000 0.000 0.261 130 S C 1.175 175.793 174.600 0.030 0.000 1.314 130 S CA -0.283 57.938 58.200 0.035 0.000 0.992 130 S CB 0.840 64.054 63.200 0.024 0.000 0.935 130 S HN 0.820 nan 8.310 nan 0.000 0.564 131 K N 1.279 121.691 120.400 0.020 0.000 2.025 131 K HA -0.032 4.288 4.320 0.000 0.000 0.207 131 K C 1.114 177.722 176.600 0.013 0.000 1.049 131 K CA 1.071 57.367 56.287 0.016 0.000 0.933 131 K CB -0.949 31.556 32.500 0.008 0.000 0.714 131 K HN 0.755 nan 8.250 nan 0.000 0.438 132 L N -1.698 119.532 121.223 0.012 0.000 2.423 132 L HA 0.467 4.807 4.340 0.000 0.000 0.249 132 L C 0.573 177.453 176.870 0.017 0.000 1.276 132 L CA -0.109 54.738 54.840 0.012 0.000 1.199 132 L CB 0.190 42.255 42.059 0.010 0.000 1.407 132 L HN -0.018 nan 8.230 nan 0.000 0.410 133 A N 0.370 123.200 122.820 0.017 0.000 2.264 133 A HA 0.068 4.388 4.320 0.000 0.000 0.150 133 A C 1.557 179.150 177.584 0.016 0.000 1.931 133 A CA -0.035 52.015 52.037 0.021 0.000 1.453 133 A CB -0.060 18.956 19.000 0.026 0.000 1.599 133 A HN 0.450 nan 8.150 nan 0.000 0.338 134 E N 1.279 121.487 120.200 0.013 0.000 2.046 134 E HA 0.033 4.383 4.350 0.000 0.000 0.190 134 E C 0.528 177.131 176.600 0.004 0.000 0.982 134 E CA 0.946 57.350 56.400 0.008 0.000 0.800 134 E CB 0.009 29.714 29.700 0.009 0.000 0.756 134 E HN 0.523 nan 8.360 nan 0.000 0.449 135 E N 0.764 120.966 120.200 0.004 0.000 2.374 135 E HA 0.075 4.425 4.350 0.000 0.000 0.260 135 E C -0.169 176.430 176.600 -0.002 0.000 1.101 135 E CA -0.084 56.316 56.400 -0.001 0.000 0.907 135 E CB 0.639 30.337 29.700 -0.003 0.000 1.014 135 E HN -0.060 nan 8.360 nan 0.000 0.427 136 K N 0.423 120.818 120.400 -0.009 0.000 3.125 136 K HA -0.181 4.139 4.320 0.000 0.000 0.268 136 K C -0.061 176.537 176.600 -0.003 0.000 1.078 136 K CA 0.580 56.859 56.287 -0.013 0.000 0.775 136 K CB -1.114 31.377 32.500 -0.014 0.000 1.253 136 K HN 0.400 nan 8.250 nan 0.000 0.486 137 I N -1.617 118.951 120.570 -0.002 0.000 1.500 137 I HA -0.016 4.155 4.170 0.000 0.000 0.333 137 I C -0.335 175.780 176.117 -0.003 0.000 0.474 137 I CA 0.093 61.395 61.300 0.002 0.000 3.195 137 I CB -0.453 37.551 38.000 0.006 0.000 1.609 137 I HN 0.257 nan 8.210 nan 0.000 0.534 138 R N 3.159 123.657 120.500 -0.004 0.000 2.483 138 R HA 0.464 4.804 4.340 0.000 0.000 0.329 138 R C -0.157 176.139 176.300 -0.008 0.000 0.961 138 R CA 0.972 57.068 56.100 -0.007 0.000 1.041 138 R CB 0.387 30.683 30.300 -0.007 0.000 0.930 138 R HN 0.563 nan 8.270 nan 0.000 0.413 139 A N 2.779 125.594 122.820 -0.009 0.000 3.790 139 A HA 0.339 4.659 4.320 0.000 0.000 0.080 139 A C -1.141 176.436 177.584 -0.012 0.000 1.311 139 A CA -0.133 51.897 52.037 -0.012 0.000 1.501 139 A CB -0.733 18.257 19.000 -0.016 0.000 1.478 139 A HN 0.981 nan 8.150 nan 0.000 0.670 140 A N 0.587 123.398 122.820 -0.015 0.000 2.484 140 A HA 0.589 4.909 4.320 0.000 0.000 0.268 140 A C 1.661 179.240 177.584 -0.009 0.000 1.114 140 A CA 1.464 53.493 52.037 -0.013 0.000 0.780 140 A CB -1.389 17.601 19.000 -0.016 0.000 1.061 140 A HN 2.739 nan 8.150 nan 0.000 0.505 141 G N 2.084 110.879 108.800 -0.008 0.000 2.668 141 G HA2 0.418 4.378 3.960 0.000 0.000 0.266 141 G HA3 0.418 4.378 3.960 0.000 0.000 0.266 141 G C 1.169 176.065 174.900 -0.006 0.000 1.328 141 G CA 0.347 45.444 45.100 -0.006 0.000 0.911 141 G HN 3.122 nan 8.290 nan 0.000 0.567 142 G N -3.474 105.322 108.800 -0.007 0.000 2.758 142 G HA2 0.479 4.439 3.960 0.000 0.000 0.686 142 G HA3 0.479 4.439 3.960 0.000 0.000 0.686 142 G C 0.183 175.076 174.900 -0.013 0.000 1.389 142 G CA 0.759 45.854 45.100 -0.008 0.000 0.845 142 G HN 2.460 nan 8.290 nan 0.000 0.572 143 V N -0.051 119.853 119.914 -0.018 0.000 3.422 143 V HA 0.492 4.612 4.120 0.000 0.000 0.309 143 V C 0.499 176.572 176.094 -0.035 0.000 1.890 143 V CA 0.355 62.642 62.300 -0.023 0.000 0.948 143 V CB 0.490 32.300 31.823 -0.022 0.000 0.993 143 V HN 1.879 nan 8.190 nan 0.000 0.482 144 V N 3.481 123.370 119.914 -0.042 0.000 3.061 144 V HA 0.328 4.448 4.120 0.000 0.000 0.306 144 V C -0.179 175.868 176.094 -0.078 0.000 1.118 144 V CA 0.955 63.218 62.300 -0.062 0.000 1.231 144 V CB 0.412 32.201 31.823 -0.057 0.000 0.956 144 V HN 0.900 nan 8.190 nan 0.000 0.499 145 E N 4.350 124.479 120.200 -0.118 0.000 2.343 145 E HA 0.345 4.696 4.350 0.000 0.000 0.278 145 E C -0.503 175.984 176.600 -0.188 0.000 0.910 145 E CA -1.160 55.160 56.400 -0.134 0.000 0.757 145 E CB 1.408 31.029 29.700 -0.132 0.000 1.218 145 E HN 0.520 nan 8.360 nan 0.000 0.435 146 L N 2.652 123.781 121.223 -0.157 0.000 3.943 146 L HA -0.285 4.055 4.340 0.000 0.000 0.529 146 L C 0.556 177.310 176.870 -0.195 0.000 1.173 146 L CA 0.381 55.120 54.840 -0.168 0.000 0.737 146 L CB -1.901 40.040 42.059 -0.196 0.000 1.321 146 L HN 0.643 nan 8.230 nan 0.000 0.794 147 I N 0.000 120.484 120.570 -0.143 0.000 2.984 147 I HA 0.000 4.170 4.170 0.000 0.000 0.288 147 I CA 0.000 61.223 61.300 -0.129 0.000 1.566 147 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 147 I HN 0.000 nan 8.210 nan 0.000 0.494