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 1grw_1_B DATA FIRST_RESID 3 DATA SEQUENCE SVPPGDIQTQ PGTKIVFNAP YDDKHTYHIK VINSSARRIG YGIKTTNMKR DATA SEQUENCE LGVDPPCGVL DPKEAVLLAV SCDAFAFGQE DTNNDRITVE WTNTPDGAAK DATA SEQUENCE QFRREWFQGD GMVRRKNLPI EYNP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.590 174.600 -0.016 0.000 1.055 3 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 3 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 4 V N 0.367 120.272 119.914 -0.016 0.000 2.760 4 V HA 0.506 4.624 4.120 -0.003 0.000 0.260 4 V C -3.077 173.007 176.094 -0.016 0.000 1.825 4 V CA -0.972 61.320 62.300 -0.012 0.000 0.867 4 V CB 1.360 33.179 31.823 -0.006 0.000 1.377 4 V HN 1.147 nan 8.190 nan 0.000 0.434 5 P HA 0.437 nan 4.420 nan 0.000 0.275 5 P C -2.870 174.427 177.300 -0.004 0.000 1.228 5 P CA -1.302 61.781 63.100 -0.028 0.000 0.786 5 P CB -0.141 31.541 31.700 -0.031 0.000 0.927 6 P HA 0.097 nan 4.420 nan 0.000 0.264 6 P C 0.717 178.120 177.300 0.173 0.000 1.193 6 P CA 0.414 63.553 63.100 0.065 0.000 0.763 6 P CB 0.228 31.857 31.700 -0.118 0.000 0.810 7 G N 2.647 111.591 108.800 0.241 0.000 2.653 7 G HA2 0.233 4.191 3.960 -0.003 0.000 0.265 7 G HA3 0.233 4.191 3.960 -0.003 0.000 0.265 7 G C -0.586 174.551 174.900 0.395 0.000 1.237 7 G CA -0.579 44.655 45.100 0.223 0.000 0.946 7 G HN 0.463 nan 8.290 nan 0.000 0.522 8 D N -0.808 119.743 120.400 0.251 0.000 2.312 8 D HA 0.435 5.074 4.640 -0.003 0.000 0.248 8 D C 0.817 177.107 176.300 -0.017 0.000 1.086 8 D CA -0.353 53.795 54.000 0.248 0.000 0.948 8 D CB 1.530 42.431 40.800 0.167 0.000 1.162 8 D HN 0.503 nan 8.370 nan 0.000 0.446 9 I N -3.094 117.328 120.570 -0.247 0.000 3.449 9 I HA 0.549 4.718 4.170 -0.003 0.000 0.294 9 I C -0.593 175.389 176.117 -0.224 0.000 1.163 9 I CA -1.201 59.867 61.300 -0.386 0.000 1.010 9 I CB 1.103 38.626 38.000 -0.794 0.000 1.307 9 I HN 0.092 nan 8.210 nan 0.000 0.518 10 Q N 0.674 120.351 119.800 -0.206 0.000 2.372 10 Q HA 0.541 4.880 4.340 -0.003 0.000 0.273 10 Q C -1.223 174.693 176.000 -0.140 0.000 1.078 10 Q CA -0.833 54.894 55.803 -0.127 0.000 0.806 10 Q CB 2.649 31.337 28.738 -0.084 0.000 1.332 10 Q HN 0.842 nan 8.270 nan 0.000 0.435 11 T N -0.909 113.584 114.554 -0.101 0.000 2.908 11 T HA 0.615 4.964 4.350 -0.003 0.000 0.290 11 T C -0.600 174.069 174.700 -0.051 0.000 1.034 11 T CA -0.902 61.145 62.100 -0.089 0.000 1.010 11 T CB 1.669 70.488 68.868 -0.082 0.000 1.068 11 T HN 0.488 nan 8.240 nan 0.000 0.481 12 Q N 1.776 121.554 119.800 -0.037 0.000 2.294 12 Q HA 0.394 4.732 4.340 -0.003 0.000 0.264 12 Q C -2.753 173.252 176.000 0.007 0.000 0.992 12 Q CA -2.067 53.728 55.803 -0.013 0.000 0.747 12 Q CB 2.515 31.247 28.738 -0.010 0.000 1.262 12 Q HN 0.514 nan 8.270 nan 0.000 0.452 13 P HA 0.003 nan 4.420 nan 0.000 0.272 13 P C 0.526 177.815 177.300 -0.017 0.000 1.223 13 P CA 0.077 63.176 63.100 -0.002 0.000 0.784 13 P CB 0.836 32.533 31.700 -0.005 0.000 0.923 14 G N 0.576 109.365 108.800 -0.018 0.000 2.511 14 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.217 14 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.217 14 G C 0.979 175.868 174.900 -0.018 0.000 1.133 14 G CA 1.258 46.346 45.100 -0.020 0.000 0.792 14 G HN 0.651 nan 8.290 nan 0.000 0.539 15 T N -3.290 111.250 114.554 -0.022 0.000 3.028 15 T HA 0.330 4.679 4.350 -0.003 0.000 0.262 15 T C 0.313 174.990 174.700 -0.039 0.000 0.916 15 T CA 0.527 62.614 62.100 -0.022 0.000 0.873 15 T CB 0.439 69.297 68.868 -0.018 0.000 1.232 15 T HN 0.573 nan 8.240 nan 0.000 0.529 16 K N -0.002 120.365 120.400 -0.055 0.000 2.711 16 K HA 0.635 4.953 4.320 -0.003 0.000 0.294 16 K C -2.244 174.284 176.600 -0.120 0.000 1.037 16 K CA -1.183 55.047 56.287 -0.095 0.000 0.858 16 K CB 1.047 33.487 32.500 -0.098 0.000 1.521 16 K HN 0.153 nan 8.250 nan 0.000 0.386 17 I N 1.550 121.993 120.570 -0.212 0.000 2.498 17 I HA 0.468 4.636 4.170 -0.003 0.000 0.290 17 I C -1.579 174.279 176.117 -0.431 0.000 1.032 17 I CA -0.992 60.155 61.300 -0.254 0.000 1.073 17 I CB 2.035 39.898 38.000 -0.229 0.000 1.251 17 I HN 0.481 nan 8.210 nan 0.000 0.426 18 V N 7.936 127.677 119.914 -0.288 0.000 2.417 18 V HA 0.416 4.535 4.120 -0.003 0.000 0.291 18 V C -0.401 175.587 176.094 -0.177 0.000 1.024 18 V CA -0.348 61.783 62.300 -0.282 0.000 0.861 18 V CB 1.363 33.130 31.823 -0.094 0.000 0.985 18 V HN 0.491 nan 8.190 nan 0.000 0.436 19 F N 3.611 123.344 119.950 -0.363 0.000 2.415 19 F HA 0.454 4.980 4.527 -0.002 0.000 0.348 19 F C 0.799 176.724 175.800 0.209 0.000 1.119 19 F CA -0.868 57.019 58.000 -0.188 0.000 1.069 19 F CB 1.216 40.132 39.000 -0.139 0.000 1.124 19 F HN 0.480 nan 8.300 nan 0.000 0.472 20 N N 2.332 121.289 118.700 0.429 0.000 2.479 20 N HA 0.378 5.116 4.740 -0.003 0.000 0.285 20 N C -0.142 175.272 175.510 -0.161 0.000 1.075 20 N CA -0.307 52.833 53.050 0.150 0.000 0.967 20 N CB 1.875 40.404 38.487 0.070 0.000 1.137 20 N HN 0.635 nan 8.380 nan 0.000 0.472 21 A N 2.912 125.414 122.820 -0.530 0.000 2.386 21 A HA 0.343 4.661 4.320 -0.003 0.000 0.246 21 A C -1.742 175.493 177.584 -0.583 0.000 1.089 21 A CA -0.692 50.658 52.037 -1.145 0.000 0.790 21 A CB -0.590 17.886 19.000 -0.873 0.000 1.042 21 A HN 0.491 nan 8.150 nan 0.000 0.497 22 P HA 0.242 nan 4.420 nan 0.000 0.272 22 P C -1.135 175.819 177.300 -0.578 0.000 1.240 22 P CA 0.260 63.043 63.100 -0.529 0.000 0.791 22 P CB 0.146 31.711 31.700 -0.224 0.000 0.978 23 Y N -0.536 119.728 120.300 -0.061 0.000 2.669 23 Y HA 0.196 4.745 4.550 -0.003 0.000 0.302 23 Y C 0.096 176.001 175.900 0.008 0.000 1.000 23 Y CA -0.401 57.691 58.100 -0.012 0.000 1.222 23 Y CB -0.472 37.731 38.460 -0.427 0.000 1.209 23 Y HN 0.237 nan 8.280 nan 0.000 0.571 24 D N -1.837 118.664 120.400 0.168 0.000 2.402 24 D HA 0.143 4.781 4.640 -0.003 0.000 0.216 24 D C -0.259 176.107 176.300 0.110 0.000 1.128 24 D CA 0.160 54.229 54.000 0.114 0.000 0.833 24 D CB 0.656 41.490 40.800 0.056 0.000 0.971 24 D HN 0.094 nan 8.370 nan 0.000 0.503 25 D N 0.338 120.822 120.400 0.140 0.000 2.583 25 D HA 0.108 4.746 4.640 -0.003 0.000 0.248 25 D C -0.803 175.304 176.300 -0.321 0.000 1.209 25 D CA -0.719 53.226 54.000 -0.092 0.000 0.848 25 D CB 2.126 42.830 40.800 -0.161 0.000 1.431 25 D HN -0.129 nan 8.370 nan 0.000 0.436 26 K N 1.388 121.598 120.400 -0.317 0.000 2.339 26 K HA 0.151 4.469 4.320 -0.003 0.000 0.286 26 K C -0.833 175.443 176.600 -0.540 0.000 1.050 26 K CA -0.130 56.013 56.287 -0.240 0.000 0.956 26 K CB 0.429 32.865 32.500 -0.106 0.000 0.990 26 K HN 0.372 nan 8.250 nan 0.000 0.475 27 H N 2.254 121.323 119.070 -0.001 0.000 2.492 27 H HA 0.253 4.807 4.556 -0.003 0.000 0.345 27 H C -0.642 174.568 175.328 -0.196 0.000 1.136 27 H CA -0.675 55.295 56.048 -0.130 0.000 1.202 27 H CB 2.144 31.816 29.762 -0.151 0.000 1.524 27 H HN 0.530 nan 8.280 nan 0.000 0.506 28 T N 3.763 118.207 114.554 -0.184 0.000 2.770 28 T HA 0.350 4.698 4.350 -0.003 0.000 0.283 28 T C -0.479 174.050 174.700 -0.286 0.000 0.988 28 T CA -0.566 61.421 62.100 -0.188 0.000 0.957 28 T CB 0.196 68.985 68.868 -0.132 0.000 0.930 28 T HN 0.295 nan 8.240 nan 0.000 0.443 29 Y N 1.109 121.296 120.300 -0.189 0.000 2.568 29 Y HA 0.603 5.152 4.550 -0.002 0.000 0.327 29 Y C 0.517 176.287 175.900 -0.217 0.000 1.163 29 Y CA -1.019 57.050 58.100 -0.050 0.000 1.219 29 Y CB 1.208 39.687 38.460 0.032 0.000 1.308 29 Y HN 0.630 nan 8.280 nan 0.000 0.503 30 H N 0.328 119.522 119.070 0.206 0.000 2.690 30 H HA 0.633 5.188 4.556 -0.003 0.000 0.368 30 H C -1.161 174.229 175.328 0.103 0.000 1.150 30 H CA -0.638 55.480 56.048 0.116 0.000 1.174 30 H CB 1.627 31.427 29.762 0.063 0.000 1.684 30 H HN 0.408 nan 8.280 nan 0.000 0.538 31 I N 2.091 122.752 120.570 0.152 0.000 2.447 31 I HA 0.229 4.397 4.170 -0.003 0.000 0.287 31 I C -0.565 175.570 176.117 0.031 0.000 1.023 31 I CA -0.739 60.606 61.300 0.075 0.000 1.083 31 I CB 1.768 39.789 38.000 0.034 0.000 1.245 31 I HN 0.345 nan 8.210 nan 0.000 0.434 32 K N 5.855 126.261 120.400 0.009 0.000 2.227 32 K HA 0.575 4.893 4.320 -0.003 0.000 0.280 32 K C -1.263 175.285 176.600 -0.086 0.000 1.041 32 K CA -0.384 55.886 56.287 -0.029 0.000 0.905 32 K CB 1.239 33.728 32.500 -0.019 0.000 1.068 32 K HN 0.380 nan 8.250 nan 0.000 0.470 33 V N 6.691 126.520 119.914 -0.141 0.000 2.448 33 V HA 0.428 4.547 4.120 -0.003 0.000 0.295 33 V C -0.314 175.659 176.094 -0.202 0.000 1.025 33 V CA -0.761 61.406 62.300 -0.221 0.000 0.859 33 V CB 1.328 32.936 31.823 -0.359 0.000 0.988 33 V HN 0.688 nan 8.190 nan 0.000 0.431 34 I N 3.936 124.391 120.570 -0.192 0.000 2.436 34 I HA 0.395 4.563 4.170 -0.003 0.000 0.289 34 I C -0.148 175.860 176.117 -0.182 0.000 1.010 34 I CA -0.634 60.578 61.300 -0.147 0.000 1.098 34 I CB 1.943 39.882 38.000 -0.101 0.000 1.266 34 I HN 0.502 nan 8.210 nan 0.000 0.434 35 N N 3.954 122.569 118.700 -0.142 0.000 2.448 35 N HA 0.106 4.845 4.740 -0.003 0.000 0.250 35 N C 0.361 175.821 175.510 -0.084 0.000 1.136 35 N CA -0.004 52.965 53.050 -0.136 0.000 0.953 35 N CB 0.670 39.114 38.487 -0.070 0.000 1.251 35 N HN 0.525 nan 8.380 nan 0.000 0.502 36 S N 0.335 115.981 115.700 -0.089 0.000 2.593 36 S HA -0.013 4.456 4.470 -0.003 0.000 0.217 36 S C 0.978 175.568 174.600 -0.018 0.000 0.966 36 S CA -0.395 57.778 58.200 -0.046 0.000 0.914 36 S CB -0.292 62.881 63.200 -0.045 0.000 0.776 36 S HN 0.692 nan 8.310 nan 0.000 0.523 37 S N 1.453 117.148 115.700 -0.009 0.000 2.661 37 S HA 0.642 5.111 4.470 -0.003 0.000 0.265 37 S C 1.123 175.735 174.600 0.020 0.000 1.225 37 S CA -0.235 57.980 58.200 0.025 0.000 0.986 37 S CB 1.000 64.239 63.200 0.065 0.000 1.008 37 S HN 0.222 nan 8.310 nan 0.000 0.565 38 A N 0.388 123.224 122.820 0.026 0.000 2.218 38 A HA 0.281 4.599 4.320 -0.003 0.000 0.209 38 A C 0.979 178.574 177.584 0.019 0.000 1.168 38 A CA -0.125 51.923 52.037 0.018 0.000 0.804 38 A CB -0.262 18.748 19.000 0.016 0.000 0.834 38 A HN 0.758 nan 8.150 nan 0.000 0.482 39 R N -0.453 120.064 120.500 0.028 0.000 2.778 39 R HA 0.460 4.799 4.340 -0.003 0.000 0.277 39 R C -0.200 176.117 176.300 0.027 0.000 0.977 39 R CA -0.958 55.155 56.100 0.021 0.000 0.950 39 R CB 1.461 31.770 30.300 0.016 0.000 1.165 39 R HN 0.287 nan 8.270 nan 0.000 0.474 40 R N 2.907 123.413 120.500 0.010 0.000 2.570 40 R HA 0.144 4.482 4.340 -0.003 0.000 0.277 40 R C -0.041 176.273 176.300 0.022 0.000 1.039 40 R CA 0.186 56.295 56.100 0.016 0.000 1.065 40 R CB 0.309 30.605 30.300 -0.007 0.000 0.964 40 R HN 0.674 nan 8.270 nan 0.000 0.428 41 I N -0.014 120.609 120.570 0.087 0.000 3.002 41 I HA 0.705 4.873 4.170 -0.003 0.000 0.310 41 I C -0.464 175.800 176.117 0.245 0.000 1.087 41 I CA -1.189 60.213 61.300 0.171 0.000 1.017 41 I CB 2.451 40.627 38.000 0.292 0.000 1.226 41 I HN 0.655 nan 8.210 nan 0.000 0.443 42 G N 2.986 112.005 108.800 0.365 0.000 2.470 42 G HA2 0.623 4.581 3.960 -0.003 0.000 0.320 42 G HA3 0.623 4.581 3.960 -0.003 0.000 0.320 42 G C -1.477 173.876 174.900 0.754 0.000 1.245 42 G CA -0.500 44.963 45.100 0.605 0.000 0.935 42 G HN 0.801 nan 8.290 nan 0.000 0.476 43 Y N 0.193 120.779 120.300 0.478 0.000 2.562 43 Y HA 0.855 5.403 4.550 -0.003 0.000 0.343 43 Y C 0.144 176.094 175.900 0.084 0.000 1.025 43 Y CA -1.848 56.506 58.100 0.423 0.000 1.082 43 Y CB 1.828 40.433 38.460 0.241 0.000 1.264 43 Y HN 0.702 nan 8.280 nan 0.000 0.478 44 G N 2.603 111.674 108.800 0.452 0.000 2.542 44 G HA2 0.671 4.629 3.960 -0.003 0.000 0.311 44 G HA3 0.671 4.629 3.960 -0.003 0.000 0.311 44 G C -1.761 173.321 174.900 0.302 0.000 1.298 44 G CA -0.944 44.263 45.100 0.179 0.000 0.973 44 G HN 0.543 nan 8.290 nan 0.000 0.487 45 I N 0.639 121.316 120.570 0.180 0.000 2.530 45 I HA 0.560 4.729 4.170 -0.003 0.000 0.297 45 I C -0.088 176.095 176.117 0.110 0.000 1.011 45 I CA -0.985 60.411 61.300 0.160 0.000 1.107 45 I CB 1.848 39.928 38.000 0.134 0.000 1.285 45 I HN 0.440 nan 8.210 nan 0.000 0.436 46 K N 2.481 122.941 120.400 0.101 0.000 2.480 46 K HA 0.756 5.074 4.320 -0.003 0.000 0.258 46 K C -0.525 176.110 176.600 0.058 0.000 0.990 46 K CA -0.742 55.590 56.287 0.075 0.000 0.857 46 K CB 2.863 35.411 32.500 0.081 0.000 1.384 46 K HN 0.792 nan 8.250 nan 0.000 0.446 47 T N -3.104 111.477 114.554 0.045 0.000 2.901 47 T HA 0.231 4.579 4.350 -0.003 0.000 0.293 47 T C 0.885 175.600 174.700 0.025 0.000 1.084 47 T CA -0.587 61.534 62.100 0.035 0.000 1.008 47 T CB 1.434 70.325 68.868 0.038 0.000 1.170 47 T HN 0.651 nan 8.240 nan 0.000 0.509 48 T N -1.117 113.446 114.554 0.015 0.000 3.085 48 T HA 0.159 4.507 4.350 -0.003 0.000 0.263 48 T C 0.650 175.351 174.700 0.001 0.000 1.127 48 T CA 0.270 62.374 62.100 0.007 0.000 1.103 48 T CB -0.301 68.566 68.868 -0.001 0.000 0.921 48 T HN 0.596 nan 8.240 nan 0.000 0.510 49 N N 0.556 119.259 118.700 0.005 0.000 2.716 49 N HA 0.371 5.110 4.740 -0.003 0.000 0.253 49 N C 0.683 176.195 175.510 0.003 0.000 1.170 49 N CA -0.224 52.822 53.050 -0.007 0.000 0.807 49 N CB 0.955 39.427 38.487 -0.025 0.000 1.183 49 N HN 0.251 nan 8.380 nan 0.000 0.524 50 M N 0.853 120.457 119.600 0.006 0.000 2.149 50 M HA -0.165 4.313 4.480 -0.003 0.000 0.261 50 M C 1.591 177.896 176.300 0.009 0.000 1.064 50 M CA 1.515 56.822 55.300 0.011 0.000 1.102 50 M CB -0.093 32.515 32.600 0.012 0.000 1.369 50 M HN 0.289 nan 8.290 nan 0.000 0.408 51 K N 0.015 120.416 120.400 0.002 0.000 2.032 51 K HA -0.202 4.117 4.320 -0.003 0.000 0.209 51 K C 2.219 178.821 176.600 0.004 0.000 1.048 51 K CA 1.504 57.792 56.287 0.002 0.000 0.927 51 K CB -0.289 32.209 32.500 -0.003 0.000 0.712 51 K HN 0.351 nan 8.250 nan 0.000 0.441 52 R N 0.615 121.108 120.500 -0.011 0.000 2.146 52 R HA 0.103 4.442 4.340 -0.003 0.000 0.206 52 R C 0.257 176.569 176.300 0.021 0.000 1.049 52 R CA 0.158 56.250 56.100 -0.014 0.000 1.029 52 R CB 0.313 30.545 30.300 -0.114 0.000 0.949 52 R HN 0.004 nan 8.270 nan 0.000 0.471 53 L N 0.401 121.642 121.223 0.030 0.000 2.334 53 L HA 0.616 4.954 4.340 -0.003 0.000 0.275 53 L C 0.005 176.902 176.870 0.045 0.000 1.036 53 L CA -0.825 54.052 54.840 0.062 0.000 0.807 53 L CB 2.030 44.141 42.059 0.086 0.000 1.231 53 L HN 0.129 nan 8.230 nan 0.000 0.438 54 G N 0.954 109.782 108.800 0.046 0.000 2.746 54 G HA2 0.645 4.604 3.960 -0.003 0.000 0.297 54 G HA3 0.645 4.604 3.960 -0.003 0.000 0.297 54 G C -1.679 173.239 174.900 0.031 0.000 1.426 54 G CA -0.369 44.749 45.100 0.031 0.000 0.989 54 G HN 0.318 nan 8.290 nan 0.000 0.520 55 V N 0.886 120.817 119.914 0.028 0.000 2.914 55 V HA 0.828 4.946 4.120 -0.003 0.000 0.314 55 V C -1.187 174.920 176.094 0.022 0.000 1.084 55 V CA -0.755 61.562 62.300 0.027 0.000 0.963 55 V CB 2.295 34.145 31.823 0.044 0.000 1.025 55 V HN 0.799 nan 8.190 nan 0.000 0.432 56 D N 2.683 123.096 120.400 0.021 0.000 2.804 56 D HA 0.378 5.016 4.640 -0.003 0.000 0.209 56 D C -3.016 173.310 176.300 0.044 0.000 1.314 56 D CA -0.935 53.080 54.000 0.025 0.000 0.894 56 D CB 2.990 43.796 40.800 0.009 0.000 1.615 56 D HN 0.295 nan 8.370 nan 0.000 0.571 57 P HA 0.306 nan 4.420 nan 0.000 0.274 57 P C -2.189 175.155 177.300 0.074 0.000 1.237 57 P CA -1.096 62.041 63.100 0.062 0.000 0.793 57 P CB 0.589 32.339 31.700 0.083 0.000 0.977 58 P HA 0.096 nan 4.420 nan 0.000 0.252 58 P C -0.120 177.118 177.300 -0.103 0.000 1.218 58 P CA 0.444 63.539 63.100 -0.009 0.000 0.807 58 P CB 0.082 31.761 31.700 -0.035 0.000 1.072 59 C N -3.727 115.420 119.300 -0.256 0.000 3.312 59 C HA 0.932 5.391 4.460 -0.003 0.000 0.332 59 C C -0.118 174.342 174.990 -0.884 0.000 1.340 59 C CA -0.236 58.318 59.018 -0.774 0.000 1.265 59 C CB 1.540 28.521 27.740 -1.264 0.000 1.563 59 C HN 0.408 nan 8.230 nan 0.000 0.471 60 G N -0.171 107.781 108.800 -1.412 0.000 2.341 60 G HA2 0.657 4.615 3.960 -0.003 0.000 0.299 60 G HA3 0.657 4.615 3.960 -0.003 0.000 0.299 60 G C -2.081 172.563 174.900 -0.426 0.000 1.274 60 G CA 0.115 44.776 45.100 -0.733 0.000 0.853 60 G HN 1.711 nan 8.290 nan 0.000 0.493 61 V N 0.111 120.042 119.914 0.027 0.000 2.789 61 V HA 0.754 4.873 4.120 -0.003 0.000 0.311 61 V C -1.157 175.089 176.094 0.255 0.000 1.073 61 V CA -0.795 61.640 62.300 0.226 0.000 0.921 61 V CB 1.802 33.779 31.823 0.258 0.000 1.009 61 V HN 0.655 nan 8.190 nan 0.000 0.426 62 L N 3.107 124.479 121.223 0.249 0.000 2.381 62 L HA 0.589 4.927 4.340 -0.003 0.000 0.274 62 L C -0.083 176.848 176.870 0.101 0.000 0.988 62 L CA -0.273 54.668 54.840 0.168 0.000 0.824 62 L CB 1.712 43.858 42.059 0.147 0.000 1.263 62 L HN 0.628 nan 8.230 nan 0.000 0.410 63 D N 4.072 124.515 120.400 0.072 0.000 2.360 63 D HA 0.217 4.855 4.640 -0.003 0.000 0.242 63 D C -2.236 174.081 176.300 0.029 0.000 1.184 63 D CA -1.036 52.991 54.000 0.046 0.000 0.930 63 D CB 0.800 41.623 40.800 0.038 0.000 1.161 63 D HN 0.223 nan 8.370 nan 0.000 0.447 64 P HA -0.023 nan 4.420 nan 0.000 0.262 64 P C -0.007 177.295 177.300 0.004 0.000 1.182 64 P CA 0.542 63.649 63.100 0.010 0.000 0.761 64 P CB 0.379 32.085 31.700 0.011 0.000 0.795 65 K N -0.930 119.466 120.400 -0.007 0.000 3.547 65 K HA -0.244 4.074 4.320 -0.003 0.000 0.309 65 K C 0.470 177.063 176.600 -0.012 0.000 1.324 65 K CA 1.270 57.550 56.287 -0.012 0.000 0.988 65 K CB -1.016 31.481 32.500 -0.006 0.000 1.261 65 K HN 0.601 nan 8.250 nan 0.000 0.444 66 E N 0.166 120.364 120.200 -0.003 0.000 2.366 66 E HA 0.478 4.826 4.350 -0.003 0.000 0.266 66 E C -0.425 176.167 176.600 -0.014 0.000 1.051 66 E CA 0.208 56.610 56.400 0.003 0.000 0.884 66 E CB 0.913 30.629 29.700 0.027 0.000 1.006 66 E HN 0.302 nan 8.360 nan 0.000 0.417 67 A N 3.104 125.916 122.820 -0.013 0.000 2.346 67 A HA 0.701 5.019 4.320 -0.003 0.000 0.313 67 A C -1.253 176.320 177.584 -0.018 0.000 1.140 67 A CA -0.685 51.331 52.037 -0.036 0.000 0.826 67 A CB 2.031 21.008 19.000 -0.039 0.000 1.332 67 A HN 0.452 nan 8.150 nan 0.000 0.457 68 V N 0.691 120.576 119.914 -0.049 0.000 2.932 68 V HA 0.625 4.743 4.120 -0.003 0.000 0.307 68 V C -1.929 174.148 176.094 -0.028 0.000 1.147 68 V CA -0.636 61.652 62.300 -0.020 0.000 0.951 68 V CB 1.799 33.622 31.823 -0.001 0.000 1.031 68 V HN 0.984 nan 8.190 nan 0.000 0.426 69 L N 6.636 127.872 121.223 0.022 0.000 2.282 69 L HA 0.661 4.999 4.340 -0.003 0.000 0.288 69 L C -0.650 176.271 176.870 0.085 0.000 1.033 69 L CA 0.097 54.972 54.840 0.057 0.000 0.807 69 L CB 1.208 43.318 42.059 0.084 0.000 1.209 69 L HN 0.659 nan 8.230 nan 0.000 0.423 70 L N 4.431 125.696 121.223 0.070 0.000 2.331 70 L HA 0.779 5.117 4.340 -0.003 0.000 0.275 70 L C -0.055 176.817 176.870 0.002 0.000 1.022 70 L CA -0.767 54.100 54.840 0.045 0.000 0.812 70 L CB 1.716 43.779 42.059 0.007 0.000 1.257 70 L HN 0.720 nan 8.230 nan 0.000 0.435 71 A N 2.864 125.646 122.820 -0.064 0.000 2.258 71 A HA 0.662 4.980 4.320 -0.003 0.000 0.316 71 A C -0.648 176.854 177.584 -0.137 0.000 1.279 71 A CA -0.456 51.418 52.037 -0.271 0.000 0.876 71 A CB 0.896 19.744 19.000 -0.253 0.000 1.170 71 A HN 0.397 nan 8.150 nan 0.000 0.520 72 V N 3.538 123.377 119.914 -0.125 0.000 2.328 72 V HA 0.400 4.518 4.120 -0.003 0.000 0.278 72 V C 0.369 176.465 176.094 0.004 0.000 1.021 72 V CA -0.367 61.941 62.300 0.015 0.000 0.838 72 V CB 0.920 32.820 31.823 0.128 0.000 0.999 72 V HN 0.944 nan 8.190 nan 0.000 0.447 73 S N 3.427 119.126 115.700 -0.001 0.000 2.508 73 S HA 0.522 4.991 4.470 -0.003 0.000 0.284 73 S C -0.391 174.221 174.600 0.020 0.000 1.192 73 S CA -0.683 57.508 58.200 -0.014 0.000 1.070 73 S CB 1.527 64.715 63.200 -0.020 0.000 1.004 73 S HN 0.725 nan 8.310 nan 0.000 0.493 74 C N 3.440 122.745 119.300 0.009 0.000 2.293 74 C HA 0.486 4.944 4.460 -0.003 0.000 0.323 74 C C -0.235 174.845 174.990 0.151 0.000 1.240 74 C CA -0.628 58.442 59.018 0.087 0.000 1.497 74 C CB -0.801 26.956 27.740 0.029 0.000 2.171 74 C HN 0.943 nan 8.230 nan 0.000 0.465 75 D N 2.998 123.481 120.400 0.139 0.000 2.357 75 D HA 0.430 5.069 4.640 -0.003 0.000 0.242 75 D C 0.497 176.984 176.300 0.313 0.000 1.153 75 D CA 0.468 54.559 54.000 0.151 0.000 0.918 75 D CB 1.269 42.127 40.800 0.098 0.000 1.181 75 D HN 0.835 nan 8.370 nan 0.000 0.435 76 A N 0.812 123.786 122.820 0.256 0.000 2.448 76 A HA 0.468 4.786 4.320 -0.003 0.000 0.239 76 A C -0.318 177.533 177.584 0.446 0.000 1.080 76 A CA 0.213 52.445 52.037 0.325 0.000 0.779 76 A CB -0.262 18.840 19.000 0.169 0.000 1.026 76 A HN 0.516 nan 8.150 nan 0.000 0.499 77 F N -2.625 117.419 119.950 0.158 0.000 2.770 77 F HA 0.627 5.153 4.527 -0.002 0.000 0.313 77 F C -0.404 175.472 175.800 0.127 0.000 1.154 77 F CA -0.842 57.219 58.000 0.101 0.000 0.923 77 F CB 0.983 40.015 39.000 0.052 0.000 1.301 77 F HN 0.791 nan 8.300 nan 0.000 0.449 78 A N 2.571 125.453 122.820 0.103 0.000 2.316 78 A HA 0.464 4.782 4.320 -0.003 0.000 0.311 78 A C 0.444 178.040 177.584 0.021 0.000 1.339 78 A CA -0.458 51.588 52.037 0.015 0.000 0.960 78 A CB -0.626 18.401 19.000 0.047 0.000 1.152 78 A HN 0.942 nan 8.150 nan 0.000 0.547 79 F N 3.552 123.362 119.950 -0.233 0.000 2.043 79 F HA -0.191 4.334 4.527 -0.003 0.000 0.297 79 F C 2.120 177.912 175.800 -0.014 0.000 1.118 79 F CA 2.841 60.749 58.000 -0.154 0.000 1.202 79 F CB -0.561 38.401 39.000 -0.063 0.000 0.965 79 F HN 0.515 nan 8.300 nan 0.000 0.482 80 G N -0.970 107.768 108.800 -0.104 0.000 2.432 80 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.219 80 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.219 80 G C 1.262 176.060 174.900 -0.171 0.000 1.135 80 G CA 0.741 45.732 45.100 -0.183 0.000 0.767 80 G HN 0.570 nan 8.290 nan 0.000 0.550 81 Q N 0.123 119.868 119.800 -0.091 0.000 2.444 81 Q HA 0.202 4.541 4.340 -0.003 0.000 0.206 81 Q C 0.225 176.182 176.000 -0.072 0.000 0.948 81 Q CA 0.328 56.094 55.803 -0.062 0.000 0.946 81 Q CB 0.365 29.094 28.738 -0.016 0.000 1.027 81 Q HN 0.492 nan 8.270 nan 0.000 0.513 82 E N 0.955 121.089 120.200 -0.111 0.000 2.281 82 E HA 0.170 4.518 4.350 -0.003 0.000 0.262 82 E C -1.123 175.362 176.600 -0.191 0.000 0.933 82 E CA -0.853 55.487 56.400 -0.101 0.000 0.809 82 E CB 1.212 30.915 29.700 0.005 0.000 1.242 82 E HN -0.065 nan 8.360 nan 0.000 0.418 83 D N 0.655 120.959 120.400 -0.160 0.000 2.371 83 D HA 0.067 4.705 4.640 -0.003 0.000 0.256 83 D C -0.210 175.947 176.300 -0.238 0.000 1.193 83 D CA 0.560 54.460 54.000 -0.166 0.000 0.881 83 D CB 0.904 41.638 40.800 -0.111 0.000 1.143 83 D HN 0.243 nan 8.370 nan 0.000 0.473 84 T N 3.082 117.483 114.554 -0.254 0.000 3.087 84 T HA 0.027 4.376 4.350 -0.003 0.000 0.283 84 T C 1.282 175.949 174.700 -0.054 0.000 0.956 84 T CA -0.347 61.562 62.100 -0.318 0.000 0.894 84 T CB 0.146 68.722 68.868 -0.486 0.000 1.160 84 T HN 0.270 nan 8.240 nan 0.000 0.532 85 N N 2.240 120.910 118.700 -0.050 0.000 2.424 85 N HA 0.084 4.823 4.740 -0.003 0.000 0.178 85 N C 0.640 176.157 175.510 0.012 0.000 1.060 85 N CA 0.600 53.653 53.050 0.005 0.000 0.901 85 N CB 0.173 38.651 38.487 -0.014 0.000 0.979 85 N HN 0.242 nan 8.380 nan 0.000 0.451 86 N N 0.727 119.426 118.700 -0.003 0.000 2.338 86 N HA 0.082 4.821 4.740 -0.003 0.000 0.251 86 N C -1.080 174.430 175.510 0.001 0.000 1.199 86 N CA -0.161 52.887 53.050 -0.004 0.000 0.879 86 N CB 0.668 39.145 38.487 -0.017 0.000 1.159 86 N HN 0.086 nan 8.380 nan 0.000 0.514 87 D N 1.618 122.034 120.400 0.027 0.000 2.225 87 D HA 0.358 4.997 4.640 -0.003 0.000 0.249 87 D C 0.763 177.038 176.300 -0.041 0.000 1.052 87 D CA 0.075 54.082 54.000 0.012 0.000 0.909 87 D CB 1.559 42.402 40.800 0.072 0.000 1.186 87 D HN 0.248 nan 8.370 nan 0.000 0.431 88 R N 0.172 120.648 120.500 -0.040 0.000 2.712 88 R HA 0.638 4.977 4.340 -0.003 0.000 0.272 88 R C -1.504 174.780 176.300 -0.027 0.000 1.032 88 R CA -0.837 55.230 56.100 -0.055 0.000 0.874 88 R CB 0.741 31.020 30.300 -0.036 0.000 1.256 88 R HN 0.287 nan 8.270 nan 0.000 0.468 89 I N 1.040 121.595 120.570 -0.024 0.000 2.474 89 I HA 0.377 4.545 4.170 -0.003 0.000 0.294 89 I C -0.629 175.505 176.117 0.029 0.000 1.005 89 I CA -0.822 60.484 61.300 0.010 0.000 1.113 89 I CB 2.631 40.636 38.000 0.009 0.000 1.289 89 I HN 0.601 nan 8.210 nan 0.000 0.436 90 T N 5.249 119.837 114.554 0.056 0.000 2.809 90 T HA 0.414 4.762 4.350 -0.003 0.000 0.284 90 T C -0.385 174.393 174.700 0.130 0.000 0.992 90 T CA -0.464 61.685 62.100 0.082 0.000 0.957 90 T CB 1.604 70.516 68.868 0.073 0.000 0.942 90 T HN 0.138 nan 8.240 nan 0.000 0.439 91 V N 3.658 123.675 119.914 0.171 0.000 2.383 91 V HA 0.408 4.527 4.120 -0.003 0.000 0.275 91 V C 0.286 176.626 176.094 0.409 0.000 1.036 91 V CA -0.589 61.864 62.300 0.256 0.000 0.889 91 V CB 1.246 33.178 31.823 0.181 0.000 0.985 91 V HN 0.829 nan 8.190 nan 0.000 0.459 92 E N 4.309 124.765 120.200 0.428 0.000 2.176 92 E HA 0.583 4.931 4.350 -0.003 0.000 0.267 92 E C -1.326 175.594 176.600 0.535 0.000 0.893 92 E CA -0.665 55.919 56.400 0.306 0.000 0.761 92 E CB 1.586 31.425 29.700 0.232 0.000 1.133 92 E HN 0.731 nan 8.360 nan 0.000 0.409 93 W N 2.001 123.348 121.300 0.079 0.000 3.062 93 W HA 0.731 5.391 4.660 -0.001 0.000 0.336 93 W C -1.271 175.303 176.519 0.092 0.000 1.224 93 W CA -0.797 56.694 57.345 0.243 0.000 1.159 93 W CB 1.269 30.879 29.460 0.250 0.000 1.454 93 W HN 0.324 nan 8.180 nan 0.000 0.569 94 T N 1.228 116.018 114.554 0.393 0.000 2.821 94 T HA 0.316 4.664 4.350 -0.003 0.000 0.306 94 T C -1.357 173.464 174.700 0.201 0.000 1.313 94 T CA -0.791 61.401 62.100 0.153 0.000 1.012 94 T CB 0.865 69.787 68.868 0.090 0.000 1.298 94 T HN 0.534 nan 8.240 nan 0.000 0.502 95 N N 2.675 121.417 118.700 0.070 0.000 2.483 95 N HA 0.218 4.956 4.740 -0.003 0.000 0.264 95 N C 0.255 175.640 175.510 -0.209 0.000 1.197 95 N CA 0.141 53.183 53.050 -0.014 0.000 0.927 95 N CB 0.937 39.410 38.487 -0.023 0.000 1.065 95 N HN 0.766 nan 8.380 nan 0.000 0.461 96 T N -0.126 114.216 114.554 -0.353 0.000 2.918 96 T HA 0.267 4.615 4.350 -0.003 0.000 0.302 96 T C -2.220 172.172 174.700 -0.514 0.000 1.045 96 T CA -1.312 60.313 62.100 -0.792 0.000 1.114 96 T CB 0.512 68.980 68.868 -0.668 0.000 0.965 96 T HN 0.305 nan 8.240 nan 0.000 0.540 97 P HA 0.173 nan 4.420 nan 0.000 0.271 97 P C -0.231 176.990 177.300 -0.131 0.000 1.216 97 P CA -0.406 62.551 63.100 -0.239 0.000 0.776 97 P CB 0.427 32.059 31.700 -0.113 0.000 0.881 98 D N 1.429 121.785 120.400 -0.074 0.000 2.586 98 D HA 0.141 4.779 4.640 -0.003 0.000 0.234 98 D C 1.409 177.703 176.300 -0.010 0.000 1.132 98 D CA 2.359 56.336 54.000 -0.038 0.000 0.860 98 D CB 0.190 40.977 40.800 -0.023 0.000 1.159 98 D HN 0.699 nan 8.370 nan 0.000 0.490 99 G N 2.654 111.452 108.800 -0.004 0.000 2.669 99 G HA2 0.136 4.094 3.960 -0.003 0.000 0.250 99 G HA3 0.136 4.094 3.960 -0.003 0.000 0.250 99 G C 0.244 175.164 174.900 0.033 0.000 1.247 99 G CA 0.593 45.703 45.100 0.017 0.000 0.958 99 G HN 1.646 nan 8.290 nan 0.000 0.559 100 A N -1.438 121.419 122.820 0.063 0.000 6.759 100 A HA 0.369 4.688 4.320 -0.003 0.000 0.308 100 A C 1.063 178.714 177.584 0.111 0.000 2.086 100 A CA 2.412 54.518 52.037 0.115 0.000 1.123 100 A CB -1.279 17.840 19.000 0.199 0.000 1.078 100 A HN 2.767 nan 8.150 nan 0.000 0.457 101 A N -0.241 122.671 122.820 0.154 0.000 2.373 101 A HA 0.788 5.107 4.320 -0.003 0.000 0.291 101 A C 0.521 178.221 177.584 0.193 0.000 1.171 101 A CA 0.329 52.443 52.037 0.130 0.000 0.922 101 A CB 0.752 19.805 19.000 0.090 0.000 1.400 101 A HN 1.247 nan 8.150 nan 0.000 0.474 102 K N 0.372 120.859 120.400 0.146 0.000 3.173 102 K HA 0.182 4.501 4.320 -0.003 0.000 0.255 102 K C -0.786 175.904 176.600 0.151 0.000 1.235 102 K CA 0.189 56.575 56.287 0.166 0.000 1.250 102 K CB -0.403 32.164 32.500 0.111 0.000 1.382 102 K HN 0.583 nan 8.250 nan 0.000 0.421 103 Q N 1.108 120.999 119.800 0.153 0.000 2.337 103 Q HA 0.185 4.523 4.340 -0.003 0.000 0.264 103 Q C -0.817 175.138 176.000 -0.076 0.000 1.007 103 Q CA -0.948 54.884 55.803 0.047 0.000 0.727 103 Q CB 1.133 29.867 28.738 -0.007 0.000 1.256 103 Q HN 0.133 nan 8.270 nan 0.000 0.467 104 F N 2.984 122.810 119.950 -0.208 0.000 2.637 104 F HA -0.077 4.448 4.527 -0.003 0.000 0.372 104 F C -0.211 175.105 175.800 -0.808 0.000 1.107 104 F CA 0.644 58.357 58.000 -0.479 0.000 1.325 104 F CB 0.528 39.332 39.000 -0.327 0.000 1.016 104 F HN 0.450 nan 8.300 nan 0.000 0.593 105 R N 4.844 123.978 120.500 -2.276 0.000 2.483 105 R HA 0.352 4.690 4.340 -0.003 0.000 0.303 105 R C 0.411 175.670 176.300 -1.734 0.000 0.987 105 R CA -1.071 53.994 56.100 -1.726 0.000 0.881 105 R CB 1.245 30.543 30.300 -1.671 0.000 1.177 105 R HN 0.485 nan 8.270 nan 0.000 0.451 106 R N 1.992 121.897 120.500 -0.991 0.000 2.185 106 R HA -0.183 4.155 4.340 -0.003 0.000 0.247 106 R C 0.640 176.702 176.300 -0.397 0.000 1.159 106 R CA 1.709 57.462 56.100 -0.578 0.000 0.988 106 R CB -0.062 30.122 30.300 -0.193 0.000 0.871 106 R HN 0.706 nan 8.270 nan 0.000 0.458 107 E N -1.230 118.722 120.200 -0.413 0.000 2.118 107 E HA -0.201 4.148 4.350 -0.003 0.000 0.195 107 E C 1.548 178.164 176.600 0.026 0.000 0.992 107 E CA 1.357 57.648 56.400 -0.181 0.000 0.804 107 E CB -0.430 29.150 29.700 -0.200 0.000 0.741 107 E HN 0.382 nan 8.360 nan 0.000 0.458 108 W N -0.523 120.691 121.300 -0.144 0.000 2.364 108 W HA -0.104 4.554 4.660 -0.003 0.000 0.281 108 W C 1.382 178.070 176.519 0.281 0.000 1.219 108 W CA 0.621 57.969 57.345 0.004 0.000 1.220 108 W CB -0.688 28.720 29.460 -0.087 0.000 1.127 108 W HN 0.112 nan 8.180 nan 0.000 0.556 109 F N 0.081 120.126 119.950 0.159 0.000 2.714 109 F HA 0.005 4.531 4.527 -0.002 0.000 0.294 109 F C 2.433 178.275 175.800 0.069 0.000 1.120 109 F CA 0.795 58.870 58.000 0.123 0.000 1.398 109 F CB -1.031 38.060 39.000 0.151 0.000 1.120 109 F HN 0.084 nan 8.300 nan 0.000 0.589 110 Q N 0.322 120.270 119.800 0.247 0.000 2.084 110 Q HA 0.151 4.489 4.340 -0.003 0.000 0.194 110 Q C 1.636 177.695 176.000 0.098 0.000 0.969 110 Q CA 0.933 56.815 55.803 0.131 0.000 0.829 110 Q CB -0.897 27.887 28.738 0.077 0.000 0.904 110 Q HN 0.168 nan 8.270 nan 0.000 0.464 111 G N 1.409 110.271 108.800 0.103 0.000 2.744 111 G HA2 -0.001 3.957 3.960 -0.003 0.000 0.257 111 G HA3 -0.001 3.957 3.960 -0.003 0.000 0.257 111 G C -0.707 174.230 174.900 0.060 0.000 1.244 111 G CA -0.162 44.983 45.100 0.076 0.000 0.916 111 G HN 0.353 nan 8.290 nan 0.000 0.564 112 D N -0.253 120.171 120.400 0.041 0.000 2.449 112 D HA 0.463 5.102 4.640 -0.003 0.000 0.236 112 D C 0.901 177.214 176.300 0.021 0.000 1.149 112 D CA 1.849 55.863 54.000 0.024 0.000 0.878 112 D CB 1.009 41.818 40.800 0.015 0.000 1.198 112 D HN 0.857 nan 8.370 nan 0.000 0.446 113 G N -0.043 108.758 108.800 0.002 0.000 2.302 113 G HA2 0.139 4.097 3.960 -0.003 0.000 0.264 113 G HA3 0.139 4.097 3.960 -0.003 0.000 0.264 113 G C -1.422 173.454 174.900 -0.040 0.000 1.335 113 G CA -0.684 44.409 45.100 -0.013 0.000 0.982 113 G HN 0.501 nan 8.290 nan 0.000 0.473 114 M N 0.401 119.963 119.600 -0.063 0.000 2.395 114 M HA 0.699 5.177 4.480 -0.003 0.000 0.307 114 M C -1.187 175.002 176.300 -0.185 0.000 1.091 114 M CA -0.824 54.408 55.300 -0.113 0.000 0.919 114 M CB 2.170 34.708 32.600 -0.103 0.000 1.662 114 M HN 0.524 nan 8.290 nan 0.000 0.440 115 V N 4.380 124.141 119.914 -0.255 0.000 2.555 115 V HA 0.616 4.734 4.120 -0.003 0.000 0.302 115 V C -0.613 175.198 176.094 -0.472 0.000 1.038 115 V CA -0.725 61.329 62.300 -0.409 0.000 0.887 115 V CB 2.091 33.634 31.823 -0.467 0.000 0.991 115 V HN 0.852 nan 8.190 nan 0.000 0.434 116 R N 4.096 124.151 120.500 -0.742 0.000 2.637 116 R HA 0.728 5.067 4.340 -0.003 0.000 0.291 116 R C -0.896 174.790 176.300 -1.022 0.000 0.963 116 R CA -0.717 54.819 56.100 -0.940 0.000 0.901 116 R CB 1.532 31.095 30.300 -1.229 0.000 1.160 116 R HN 0.798 nan 8.270 nan 0.000 0.457 117 R N 2.972 123.128 120.500 -0.574 0.000 2.807 117 R HA 0.410 4.748 4.340 -0.003 0.000 0.276 117 R C -1.164 175.178 176.300 0.069 0.000 0.979 117 R CA -1.132 54.852 56.100 -0.193 0.000 0.928 117 R CB 2.244 32.496 30.300 -0.080 0.000 1.191 117 R HN 0.420 nan 8.270 nan 0.000 0.471 118 K N 1.995 122.573 120.400 0.297 0.000 2.507 118 K HA 0.282 4.600 4.320 -0.003 0.000 0.252 118 K C -1.188 175.493 176.600 0.136 0.000 0.943 118 K CA -0.601 55.834 56.287 0.245 0.000 0.808 118 K CB 1.469 34.160 32.500 0.318 0.000 1.142 118 K HN 0.552 nan 8.250 nan 0.000 0.426 119 N N 4.480 123.225 118.700 0.075 0.000 2.456 119 N HA 0.315 5.053 4.740 -0.003 0.000 0.288 119 N C -0.857 174.662 175.510 0.015 0.000 1.059 119 N CA -0.309 52.765 53.050 0.039 0.000 0.946 119 N CB 1.365 39.863 38.487 0.018 0.000 1.150 119 N HN 0.476 nan 8.380 nan 0.000 0.479 120 L N 3.894 125.114 121.223 -0.005 0.000 2.337 120 L HA 0.373 4.711 4.340 -0.003 0.000 0.269 120 L C -2.307 174.517 176.870 -0.076 0.000 1.018 120 L CA -1.839 52.978 54.840 -0.038 0.000 0.876 120 L CB 1.653 43.687 42.059 -0.041 0.000 1.236 120 L HN 0.177 nan 8.230 nan 0.000 0.436 121 P HA 0.084 nan 4.420 nan 0.000 0.268 121 P C -0.537 176.638 177.300 -0.209 0.000 1.205 121 P CA -0.068 62.965 63.100 -0.111 0.000 0.771 121 P CB 0.652 32.305 31.700 -0.078 0.000 0.858 122 I N 2.486 122.885 120.570 -0.286 0.000 2.325 122 I HA 0.288 4.457 4.170 -0.003 0.000 0.291 122 I C 0.783 176.602 176.117 -0.497 0.000 1.019 122 I CA -0.109 60.842 61.300 -0.582 0.000 1.302 122 I CB 0.293 37.856 38.000 -0.728 0.000 1.401 122 I HN 0.419 nan 8.210 nan 0.000 0.485 123 E N 6.140 126.009 120.200 -0.552 0.000 2.199 123 E HA 0.410 4.758 4.350 -0.003 0.000 0.269 123 E C -1.718 174.683 176.600 -0.332 0.000 0.899 123 E CA -0.606 55.632 56.400 -0.270 0.000 0.772 123 E CB 1.564 31.176 29.700 -0.146 0.000 1.155 123 E HN 0.377 nan 8.360 nan 0.000 0.408 124 Y N 2.747 123.065 120.300 0.030 0.000 2.331 124 Y HA 0.258 4.806 4.550 -0.003 0.000 0.338 124 Y C 0.108 176.111 175.900 0.172 0.000 0.992 124 Y CA -0.851 57.351 58.100 0.171 0.000 1.121 124 Y CB 1.284 39.928 38.460 0.307 0.000 1.184 124 Y HN 0.450 nan 8.280 nan 0.000 0.469 125 N N 5.872 124.747 118.700 0.292 0.000 2.558 125 N HA 0.357 5.095 4.740 -0.003 0.000 0.242 125 N C -2.934 172.615 175.510 0.064 0.000 0.979 125 N CA -2.145 50.991 53.050 0.143 0.000 0.931 125 N CB 1.090 39.629 38.487 0.087 0.000 1.122 125 N HN 0.214 nan 8.380 nan 0.000 0.508 126 P HA 0.000 nan 4.420 nan 0.000 0.216 126 P CA 0.000 62.945 63.100 -0.258 0.000 0.800 126 P CB 0.000 31.368 31.700 -0.553 0.000 0.726