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 2bmy_1_B DATA FIRST_RESID 3 DATA SEQUENCE GAIKVGAWGG NGGSAFDMGP AYRIISVKIF SGDVVDGVDV TFTYYGKTET DATA SEQUENCE RHYGGSGGTP HEIVLQEGEY LVGMAGEVAN YHGAVVLGKL GFSTNKKAYG DATA SEQUENCE PFGNTGGTPF SLPIAAGKIS GFFGRGGKFL DAIGVYLEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.934 174.900 0.056 0.000 0.946 3 G CA 0.000 45.122 45.100 0.037 0.000 0.502 4 A N 0.047 122.894 122.820 0.045 0.000 2.311 4 A HA 0.771 5.091 4.320 -0.000 0.000 0.306 4 A C -0.764 176.819 177.584 -0.002 0.000 1.189 4 A CA -0.418 51.658 52.037 0.065 0.000 0.791 4 A CB 0.389 19.432 19.000 0.072 0.000 1.172 4 A HN 0.623 nan 8.150 nan 0.000 0.481 5 I N 2.858 123.430 120.570 0.004 0.000 2.390 5 I HA 0.269 4.439 4.170 -0.000 0.000 0.283 5 I C -0.380 175.660 176.117 -0.128 0.000 1.016 5 I CA -0.239 61.032 61.300 -0.048 0.000 1.151 5 I CB 1.556 39.553 38.000 -0.004 0.000 1.293 5 I HN 0.562 nan 8.210 nan 0.000 0.458 6 K N 5.449 125.704 120.400 -0.242 0.000 2.307 6 K HA 0.636 4.956 4.320 -0.000 0.000 0.263 6 K C -1.019 175.504 176.600 -0.129 0.000 0.973 6 K CA -0.616 55.466 56.287 -0.343 0.000 0.846 6 K CB 2.949 34.971 32.500 -0.796 0.000 1.100 6 K HN 0.234 nan 8.250 nan 0.000 0.438 7 V N 2.526 122.442 119.914 0.002 0.000 2.555 7 V HA 0.691 4.811 4.120 -0.000 0.000 0.302 7 V C 0.476 176.435 176.094 -0.224 0.000 1.038 7 V CA 0.594 62.870 62.300 -0.041 0.000 0.887 7 V CB 1.330 33.193 31.823 0.067 0.000 0.991 7 V HN 1.071 nan 8.190 nan 0.000 0.434 8 G N 4.096 112.540 108.800 -0.593 0.000 2.508 8 G HA2 0.397 4.357 3.960 -0.000 0.000 0.220 8 G HA3 0.397 4.357 3.960 -0.000 0.000 0.220 8 G C 0.167 174.514 174.900 -0.921 0.000 1.287 8 G CA -0.199 44.021 45.100 -1.466 0.000 0.916 8 G HN 2.479 nan 8.290 nan 0.000 0.574 9 A N -2.822 119.324 122.820 -1.123 0.000 4.323 9 A HA 0.210 4.530 4.320 -0.000 0.000 0.208 9 A C -0.400 176.796 177.584 -0.646 0.000 1.094 9 A CA 0.799 52.414 52.037 -0.703 0.000 1.279 9 A CB -1.649 17.143 19.000 -0.346 0.000 0.875 9 A HN 1.942 nan 8.150 nan 0.000 0.594 10 W N 0.763 121.802 121.300 -0.434 0.000 2.332 10 W HA 0.557 5.217 4.660 0.000 0.000 0.306 10 W C 0.724 177.027 176.519 -0.359 0.000 1.149 10 W CA 1.002 58.054 57.345 -0.487 0.000 1.271 10 W CB 1.521 30.350 29.460 -1.051 0.000 1.243 10 W HN 1.771 nan 8.180 nan 0.000 0.459 11 G N 1.244 110.024 108.800 -0.035 0.000 2.369 11 G HA2 0.258 4.218 3.960 -0.000 0.000 0.295 11 G HA3 0.258 4.218 3.960 -0.000 0.000 0.295 11 G C -0.343 174.555 174.900 -0.004 0.000 1.298 11 G CA -0.564 44.535 45.100 -0.001 0.000 0.940 11 G HN 0.630 nan 8.290 nan 0.000 0.536 12 G N -1.191 107.623 108.800 0.023 0.000 2.611 12 G HA2 0.423 4.383 3.960 -0.000 0.000 0.273 12 G HA3 0.423 4.383 3.960 -0.000 0.000 0.273 12 G C 0.481 175.388 174.900 0.012 0.000 1.305 12 G CA 0.029 45.145 45.100 0.026 0.000 1.010 12 G HN 0.622 nan 8.290 nan 0.000 0.509 13 N N -0.088 118.623 118.700 0.019 0.000 2.214 13 N HA 0.111 4.851 4.740 -0.000 0.000 0.214 13 N C 1.017 176.546 175.510 0.032 0.000 1.132 13 N CA 0.104 53.161 53.050 0.012 0.000 0.856 13 N CB 1.047 39.537 38.487 0.005 0.000 1.020 13 N HN 0.491 nan 8.380 nan 0.000 0.509 14 G N -0.535 108.297 108.800 0.055 0.000 2.535 14 G HA2 0.508 4.468 3.960 -0.000 0.000 0.282 14 G HA3 0.508 4.468 3.960 -0.000 0.000 0.282 14 G C 0.674 175.626 174.900 0.086 0.000 1.350 14 G CA 0.268 45.412 45.100 0.073 0.000 1.039 14 G HN 0.265 nan 8.290 nan 0.000 0.509 15 G N -1.153 107.704 108.800 0.096 0.000 2.601 15 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.261 15 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.261 15 G C 0.115 175.074 174.900 0.097 0.000 1.289 15 G CA 0.271 45.435 45.100 0.107 0.000 0.920 15 G HN 1.482 nan 8.290 nan 0.000 0.571 16 S N -0.138 115.637 115.700 0.124 0.000 2.503 16 S HA 0.767 5.237 4.470 -0.000 0.000 0.301 16 S C 0.616 175.308 174.600 0.152 0.000 1.087 16 S CA 0.237 58.509 58.200 0.121 0.000 1.042 16 S CB 1.706 64.981 63.200 0.124 0.000 1.043 16 S HN 1.838 nan 8.310 nan 0.000 0.489 17 A N 2.266 125.145 122.820 0.100 0.000 2.462 17 A HA 0.624 4.944 4.320 -0.000 0.000 0.243 17 A C -0.327 177.353 177.584 0.161 0.000 1.076 17 A CA -0.115 51.954 52.037 0.053 0.000 0.773 17 A CB -0.450 18.559 19.000 0.014 0.000 1.010 17 A HN 0.774 nan 8.150 nan 0.000 0.493 18 F N -0.104 119.879 119.950 0.055 0.000 2.588 18 F HA 0.801 5.328 4.527 -0.000 0.000 0.314 18 F C -0.945 174.876 175.800 0.034 0.000 1.069 18 F CA -1.658 56.366 58.000 0.040 0.000 0.931 18 F CB 1.951 40.935 39.000 -0.027 0.000 1.260 18 F HN 0.376 nan 8.300 nan 0.000 0.465 19 D N 3.604 124.231 120.400 0.377 0.000 2.375 19 D HA 0.137 4.777 4.640 -0.000 0.000 0.241 19 D C 0.040 176.544 176.300 0.340 0.000 1.361 19 D CA -0.256 53.935 54.000 0.319 0.000 0.995 19 D CB 1.693 42.610 40.800 0.194 0.000 1.312 19 D HN 0.888 nan 8.370 nan 0.000 0.576 20 M N 2.302 122.130 119.600 0.379 0.000 2.394 20 M HA 0.150 4.630 4.480 -0.000 0.000 0.264 20 M C 0.853 177.144 176.300 -0.017 0.000 1.073 20 M CA 1.568 57.038 55.300 0.284 0.000 1.111 20 M CB -0.138 32.662 32.600 0.333 0.000 1.401 20 M HN 0.544 nan 8.290 nan 0.000 0.448 21 G N 1.399 110.131 108.800 -0.114 0.000 2.860 21 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.553 21 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.553 21 G C -2.923 171.475 174.900 -0.836 0.000 1.439 21 G CA -0.523 44.261 45.100 -0.528 0.000 0.879 21 G HN 0.341 nan 8.290 nan 0.000 0.545 22 P HA 0.545 nan 4.420 nan 0.000 0.274 22 P C -0.098 177.125 177.300 -0.129 0.000 1.246 22 P CA 0.593 63.404 63.100 -0.483 0.000 0.795 22 P CB 1.380 32.919 31.700 -0.267 0.000 1.006 23 A N 0.857 123.626 122.820 -0.085 0.000 2.384 23 A HA 0.369 4.689 4.320 -0.000 0.000 0.312 23 A C 0.249 177.929 177.584 0.160 0.000 1.113 23 A CA -0.558 51.553 52.037 0.123 0.000 0.779 23 A CB 0.531 19.499 19.000 -0.054 0.000 1.307 23 A HN 0.573 nan 8.150 nan 0.000 0.436 24 Y N 0.922 121.298 120.300 0.127 0.000 2.220 24 Y HA 0.167 4.717 4.550 0.000 0.000 0.291 24 Y C 0.476 176.412 175.900 0.060 0.000 1.129 24 Y CA 1.519 59.616 58.100 -0.006 0.000 1.161 24 Y CB 0.304 38.702 38.460 -0.103 0.000 0.997 24 Y HN 0.505 nan 8.280 nan 0.000 0.522 25 R N 0.322 120.860 120.500 0.064 0.000 2.522 25 R HA 0.313 4.653 4.340 -0.000 0.000 0.273 25 R C -1.531 174.859 176.300 0.150 0.000 1.133 25 R CA -0.605 55.501 56.100 0.010 0.000 0.969 25 R CB 1.178 31.466 30.300 -0.020 0.000 1.235 25 R HN 0.121 nan 8.270 nan 0.000 0.433 26 I N 3.982 124.618 120.570 0.110 0.000 2.474 26 I HA 0.153 4.323 4.170 -0.000 0.000 0.287 26 I C 1.485 177.657 176.117 0.093 0.000 1.048 26 I CA 0.017 61.406 61.300 0.148 0.000 1.383 26 I CB 1.059 39.117 38.000 0.097 0.000 1.412 26 I HN 0.581 nan 8.210 nan 0.000 0.531 27 I N 3.484 124.119 120.570 0.110 0.000 2.947 27 I HA -0.000 4.170 4.170 -0.000 0.000 0.263 27 I C 0.651 176.769 176.117 0.001 0.000 1.130 27 I CA 0.557 61.882 61.300 0.041 0.000 1.448 27 I CB 0.377 38.401 38.000 0.040 0.000 1.222 27 I HN 0.695 nan 8.210 nan 0.000 0.453 28 S N -0.595 115.112 115.700 0.012 0.000 2.596 28 S HA 0.706 5.176 4.470 -0.000 0.000 0.270 28 S C -1.032 173.540 174.600 -0.046 0.000 1.155 28 S CA -0.690 57.485 58.200 -0.042 0.000 0.827 28 S CB 2.426 65.598 63.200 -0.046 0.000 1.130 28 S HN -0.163 nan 8.310 nan 0.000 0.467 29 V N 1.181 121.020 119.914 -0.125 0.000 2.686 29 V HA 0.612 4.732 4.120 -0.000 0.000 0.306 29 V C -0.739 175.259 176.094 -0.160 0.000 1.065 29 V CA -0.610 61.590 62.300 -0.167 0.000 0.894 29 V CB 1.995 33.610 31.823 -0.347 0.000 1.004 29 V HN 0.938 nan 8.190 nan 0.000 0.424 30 K N 3.822 124.153 120.400 -0.114 0.000 2.413 30 K HA 0.692 5.012 4.320 -0.000 0.000 0.257 30 K C -1.579 174.959 176.600 -0.102 0.000 0.946 30 K CA -0.661 55.533 56.287 -0.155 0.000 0.823 30 K CB 1.858 34.252 32.500 -0.178 0.000 1.109 30 K HN 0.509 nan 8.250 nan 0.000 0.427 31 I N 4.269 124.783 120.570 -0.093 0.000 2.339 31 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 31 I C -0.717 175.420 176.117 0.034 0.000 0.994 31 I CA -0.336 61.007 61.300 0.072 0.000 1.191 31 I CB 0.655 38.744 38.000 0.148 0.000 1.343 31 I HN 0.357 nan 8.210 nan 0.000 0.458 32 F N 4.719 124.758 119.950 0.148 0.000 2.408 32 F HA 0.659 5.186 4.527 -0.000 0.000 0.344 32 F C 0.598 176.498 175.800 0.168 0.000 1.112 32 F CA -0.349 57.739 58.000 0.148 0.000 1.096 32 F CB 1.490 40.538 39.000 0.081 0.000 1.129 32 F HN 0.477 nan 8.300 nan 0.000 0.486 33 S N 0.718 116.624 115.700 0.343 0.000 2.541 33 S HA 0.913 5.383 4.470 -0.000 0.000 0.271 33 S C -0.439 174.279 174.600 0.197 0.000 1.133 33 S CA -0.367 57.971 58.200 0.231 0.000 0.876 33 S CB 1.801 65.081 63.200 0.132 0.000 1.105 33 S HN 0.834 nan 8.310 nan 0.000 0.470 34 G N 0.723 109.599 108.800 0.126 0.000 3.259 34 G HA2 0.368 4.328 3.960 -0.000 0.000 0.193 34 G HA3 0.368 4.328 3.960 -0.000 0.000 0.193 34 G C -0.142 174.780 174.900 0.037 0.000 1.457 34 G CA -0.093 45.070 45.100 0.105 0.000 0.771 34 G HN 0.587 nan 8.290 nan 0.000 0.765 35 D N 0.222 120.624 120.400 0.003 0.000 2.084 35 D HA -0.027 4.613 4.640 -0.000 0.000 0.194 35 D C 1.834 178.019 176.300 -0.192 0.000 0.990 35 D CA 1.873 55.846 54.000 -0.045 0.000 0.826 35 D CB -0.320 40.501 40.800 0.034 0.000 0.971 35 D HN 0.302 nan 8.370 nan 0.000 0.453 36 V N -2.038 117.641 119.914 -0.391 0.000 3.352 36 V HA 0.513 4.633 4.120 -0.000 0.000 0.299 36 V C 0.267 176.285 176.094 -0.128 0.000 1.228 36 V CA -0.918 61.157 62.300 -0.375 0.000 1.017 36 V CB 1.289 32.649 31.823 -0.772 0.000 1.237 36 V HN -0.205 nan 8.190 nan 0.000 0.472 37 V N 1.805 121.686 119.914 -0.055 0.000 2.348 37 V HA 0.306 4.426 4.120 -0.000 0.000 0.270 37 V C 0.719 176.929 176.094 0.192 0.000 1.037 37 V CA 0.000 62.353 62.300 0.089 0.000 0.872 37 V CB 0.321 32.205 31.823 0.101 0.000 1.002 37 V HN 0.929 nan 8.190 nan 0.000 0.464 38 D N 3.772 124.329 120.400 0.262 0.000 2.103 38 D HA 0.102 4.742 4.640 -0.000 0.000 0.199 38 D C 0.881 177.304 176.300 0.205 0.000 0.978 38 D CA 1.541 55.721 54.000 0.301 0.000 0.829 38 D CB 0.667 41.606 40.800 0.233 0.000 0.981 38 D HN 0.702 nan 8.370 nan 0.000 0.464 39 G N -0.920 108.014 108.800 0.224 0.000 2.506 39 G HA2 0.444 4.404 3.960 -0.000 0.000 0.292 39 G HA3 0.444 4.404 3.960 -0.000 0.000 0.292 39 G C -1.824 173.245 174.900 0.281 0.000 1.425 39 G CA -0.530 44.676 45.100 0.176 0.000 0.788 39 G HN -0.016 nan 8.290 nan 0.000 0.490 40 V N 0.292 120.321 119.914 0.192 0.000 2.876 40 V HA 0.652 4.772 4.120 -0.000 0.000 0.312 40 V C -1.391 174.752 176.094 0.083 0.000 1.085 40 V CA -0.914 61.488 62.300 0.170 0.000 0.945 40 V CB 2.300 34.149 31.823 0.043 0.000 1.017 40 V HN 0.711 nan 8.190 nan 0.000 0.428 41 D N 1.620 122.073 120.400 0.088 0.000 2.481 41 D HA 0.701 5.340 4.640 -0.000 0.000 0.244 41 D C -1.076 175.185 176.300 -0.064 0.000 1.057 41 D CA -0.141 53.836 54.000 -0.039 0.000 0.848 41 D CB 2.472 43.334 40.800 0.103 0.000 1.388 41 D HN 0.281 nan 8.370 nan 0.000 0.475 42 V N 1.611 121.481 119.914 -0.074 0.000 2.482 42 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 42 V C -0.077 176.147 176.094 0.217 0.000 1.026 42 V CA -0.636 61.733 62.300 0.116 0.000 0.856 42 V CB 1.964 33.954 31.823 0.278 0.000 1.001 42 V HN 0.471 nan 8.190 nan 0.000 0.424 43 T N 6.609 121.264 114.554 0.169 0.000 2.771 43 T HA 0.812 5.162 4.350 -0.000 0.000 0.281 43 T C -0.643 174.185 174.700 0.214 0.000 0.982 43 T CA -0.157 61.987 62.100 0.072 0.000 0.978 43 T CB 0.512 69.370 68.868 -0.016 0.000 0.930 43 T HN 0.613 nan 8.240 nan 0.000 0.447 44 F N -0.563 119.408 119.950 0.034 0.000 2.686 44 F HA 0.735 5.262 4.527 -0.000 0.000 0.311 44 F C -0.142 175.722 175.800 0.106 0.000 1.128 44 F CA -1.410 56.632 58.000 0.071 0.000 0.946 44 F CB 0.839 39.896 39.000 0.094 0.000 1.336 44 F HN 0.431 nan 8.300 nan 0.000 0.457 45 T N -0.507 114.199 114.554 0.252 0.000 2.837 45 T HA 0.526 4.876 4.350 -0.000 0.000 0.285 45 T C -1.576 173.370 174.700 0.410 0.000 0.984 45 T CA -0.377 61.846 62.100 0.204 0.000 1.049 45 T CB 1.157 70.149 68.868 0.208 0.000 0.947 45 T HN 0.816 nan 8.240 nan 0.000 0.472 46 Y N 3.673 124.065 120.300 0.153 0.000 2.373 46 Y HA 0.362 4.912 4.550 0.000 0.000 0.327 46 Y C -0.922 175.111 175.900 0.221 0.000 1.036 46 Y CA -1.625 56.626 58.100 0.252 0.000 1.265 46 Y CB 0.399 39.080 38.460 0.369 0.000 1.108 46 Y HN 0.852 nan 8.280 nan 0.000 0.471 47 Y N 4.167 124.324 120.300 -0.237 0.000 3.001 47 Y HA -0.222 4.328 4.550 -0.000 0.000 0.199 47 Y C 1.440 177.258 175.900 -0.137 0.000 1.320 47 Y CA 1.525 59.462 58.100 -0.272 0.000 0.974 47 Y CB -1.217 37.015 38.460 -0.380 0.000 1.291 47 Y HN 1.020 nan 8.280 nan 0.000 0.465 48 G N -1.229 107.532 108.800 -0.065 0.000 2.268 48 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.240 48 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.240 48 G C 0.454 175.363 174.900 0.015 0.000 1.010 48 G CA 0.300 45.382 45.100 -0.029 0.000 0.618 48 G HN 0.488 nan 8.290 nan 0.000 0.516 49 K N 0.286 120.725 120.400 0.064 0.000 2.132 49 K HA 0.671 4.991 4.320 -0.000 0.000 0.241 49 K C -0.701 175.907 176.600 0.014 0.000 1.000 49 K CA -0.391 55.925 56.287 0.049 0.000 0.911 49 K CB 1.378 33.928 32.500 0.082 0.000 1.093 49 K HN 0.027 nan 8.250 nan 0.000 0.460 50 T N 2.139 116.663 114.554 -0.050 0.000 2.809 50 T HA 0.219 4.569 4.350 -0.000 0.000 0.296 50 T C -0.798 173.763 174.700 -0.233 0.000 1.015 50 T CA -0.772 61.251 62.100 -0.130 0.000 0.954 50 T CB 0.696 69.515 68.868 -0.082 0.000 0.950 50 T HN 0.366 nan 8.240 nan 0.000 0.450 51 E N 1.819 121.717 120.200 -0.504 0.000 2.264 51 E HA 0.669 5.019 4.350 -0.000 0.000 0.260 51 E C -0.537 175.708 176.600 -0.591 0.000 0.961 51 E CA -0.846 55.214 56.400 -0.567 0.000 0.834 51 E CB 1.949 31.220 29.700 -0.715 0.000 1.230 51 E HN 0.382 nan 8.360 nan 0.000 0.412 52 T N 1.454 115.801 114.554 -0.345 0.000 2.971 52 T HA 0.455 4.805 4.350 -0.000 0.000 0.304 52 T C -0.668 173.854 174.700 -0.297 0.000 1.038 52 T CA -0.837 61.101 62.100 -0.270 0.000 1.007 52 T CB 1.267 69.992 68.868 -0.237 0.000 1.055 52 T HN 0.089 nan 8.240 nan 0.000 0.451 53 R N 1.982 122.284 120.500 -0.330 0.000 2.740 53 R HA 0.478 4.818 4.340 -0.000 0.000 0.282 53 R C -0.800 174.939 176.300 -0.935 0.000 0.969 53 R CA -0.798 54.979 56.100 -0.538 0.000 0.918 53 R CB 1.149 31.210 30.300 -0.398 0.000 1.175 53 R HN 0.679 nan 8.270 nan 0.000 0.464 54 H N 2.880 121.569 119.070 -0.636 0.000 2.708 54 H HA 0.312 4.868 4.556 -0.000 0.000 0.320 54 H C -0.666 174.272 175.328 -0.651 0.000 0.991 54 H CA -0.264 55.478 56.048 -0.510 0.000 1.243 54 H CB 1.013 30.601 29.762 -0.289 0.000 1.446 54 H HN 0.468 nan 8.280 nan 0.000 0.502 55 Y N 0.955 121.132 120.300 -0.205 0.000 2.377 55 Y HA 0.481 5.031 4.550 -0.000 0.000 0.339 55 Y C 1.154 176.932 175.900 -0.203 0.000 1.011 55 Y CA -0.287 57.566 58.100 -0.411 0.000 1.093 55 Y CB 2.192 40.036 38.460 -1.027 0.000 1.201 55 Y HN 0.968 nan 8.280 nan 0.000 0.455 56 G N 0.819 109.642 108.800 0.039 0.000 2.631 56 G HA2 0.123 4.083 3.960 -0.000 0.000 0.504 56 G HA3 0.123 4.083 3.960 -0.000 0.000 0.504 56 G C 0.055 174.940 174.900 -0.026 0.000 1.306 56 G CA -0.701 44.435 45.100 0.060 0.000 0.897 56 G HN 1.022 nan 8.290 nan 0.000 0.520 57 G N -1.213 107.555 108.800 -0.054 0.000 2.525 57 G HA2 0.569 4.529 3.960 -0.000 0.000 0.276 57 G HA3 0.569 4.529 3.960 -0.000 0.000 0.276 57 G C 1.417 176.200 174.900 -0.196 0.000 1.388 57 G CA 1.198 46.207 45.100 -0.152 0.000 1.050 57 G HN 2.093 nan 8.290 nan 0.000 0.520 58 S N -1.659 113.912 115.700 -0.215 0.000 2.539 58 S HA 0.359 4.829 4.470 -0.000 0.000 0.221 58 S C 1.129 175.607 174.600 -0.203 0.000 0.987 58 S CA 0.297 58.345 58.200 -0.252 0.000 0.929 58 S CB 0.306 63.382 63.200 -0.206 0.000 0.832 58 S HN 0.863 nan 8.310 nan 0.000 0.492 59 G N 0.373 109.097 108.800 -0.126 0.000 2.563 59 G HA2 0.586 4.546 3.960 -0.000 0.000 0.283 59 G HA3 0.586 4.546 3.960 -0.000 0.000 0.283 59 G C 0.460 175.408 174.900 0.081 0.000 1.309 59 G CA -0.120 44.968 45.100 -0.020 0.000 1.022 59 G HN 1.322 nan 8.290 nan 0.000 0.501 60 G N -2.299 106.591 108.800 0.150 0.000 2.712 60 G HA2 0.234 4.194 3.960 -0.000 0.000 0.683 60 G HA3 0.234 4.194 3.960 -0.000 0.000 0.683 60 G C -0.359 174.701 174.900 0.267 0.000 1.320 60 G CA -0.104 45.136 45.100 0.234 0.000 0.847 60 G HN 1.088 nan 8.290 nan 0.000 0.553 61 T N 2.986 117.669 114.554 0.215 0.000 2.823 61 T HA 0.674 5.024 4.350 -0.000 0.000 0.279 61 T C -2.483 172.105 174.700 -0.186 0.000 0.998 61 T CA -0.750 61.381 62.100 0.053 0.000 0.994 61 T CB 2.095 70.957 68.868 -0.011 0.000 0.960 61 T HN 0.464 nan 8.240 nan 0.000 0.448 62 P HA 0.334 nan 4.420 nan 0.000 0.276 62 P C -1.054 175.757 177.300 -0.815 0.000 1.230 62 P CA -0.322 62.324 63.100 -0.757 0.000 0.776 62 P CB 0.288 31.622 31.700 -0.609 0.000 0.888 63 H N -0.242 118.650 119.070 -0.297 0.000 3.013 63 H HA 0.339 4.895 4.556 -0.000 0.000 0.326 63 H C -0.501 174.722 175.328 -0.176 0.000 0.973 63 H CA -0.571 55.388 56.048 -0.149 0.000 1.369 63 H CB 1.292 31.016 29.762 -0.064 0.000 1.598 63 H HN 0.340 nan 8.280 nan 0.000 0.518 64 E N 3.888 124.043 120.200 -0.075 0.000 2.191 64 E HA 0.453 4.803 4.350 -0.000 0.000 0.274 64 E C -0.821 175.697 176.600 -0.137 0.000 0.948 64 E CA -0.779 55.552 56.400 -0.116 0.000 0.802 64 E CB 1.247 30.877 29.700 -0.117 0.000 1.137 64 E HN 0.547 nan 8.360 nan 0.000 0.397 65 I N 4.380 124.816 120.570 -0.224 0.000 2.382 65 I HA 0.245 4.415 4.170 -0.000 0.000 0.286 65 I C -0.851 175.124 176.117 -0.236 0.000 1.002 65 I CA -0.945 60.126 61.300 -0.382 0.000 1.135 65 I CB 1.728 39.388 38.000 -0.567 0.000 1.288 65 I HN 0.254 nan 8.210 nan 0.000 0.448 66 V N 7.466 127.277 119.914 -0.171 0.000 2.334 66 V HA 0.321 4.441 4.120 -0.000 0.000 0.281 66 V C 0.235 176.277 176.094 -0.086 0.000 1.016 66 V CA -0.577 61.664 62.300 -0.099 0.000 0.832 66 V CB 1.562 33.351 31.823 -0.057 0.000 0.999 66 V HN 0.501 nan 8.190 nan 0.000 0.439 67 L N 5.811 126.983 121.223 -0.085 0.000 2.385 67 L HA 0.268 4.608 4.340 -0.000 0.000 0.281 67 L C 0.803 177.623 176.870 -0.082 0.000 1.106 67 L CA -0.272 54.516 54.840 -0.086 0.000 0.856 67 L CB 0.312 42.309 42.059 -0.103 0.000 1.186 67 L HN 0.633 nan 8.230 nan 0.000 0.453 68 Q N 2.092 121.852 119.800 -0.066 0.000 2.700 68 Q HA 0.076 4.416 4.340 -0.000 0.000 0.191 68 Q C -0.125 175.815 176.000 -0.101 0.000 1.134 68 Q CA -0.282 55.486 55.803 -0.060 0.000 1.193 68 Q CB 0.321 29.040 28.738 -0.031 0.000 1.250 68 Q HN 0.395 nan 8.270 nan 0.000 0.670 69 E N -0.008 120.145 120.200 -0.079 0.000 2.351 69 E HA 0.293 4.643 4.350 -0.000 0.000 0.266 69 E C 0.589 177.109 176.600 -0.134 0.000 1.031 69 E CA 1.043 57.388 56.400 -0.093 0.000 0.911 69 E CB -0.152 29.520 29.700 -0.047 0.000 0.986 69 E HN 0.747 nan 8.360 nan 0.000 0.446 70 G N 2.965 111.630 108.800 -0.224 0.000 2.179 70 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.257 70 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.257 70 G C 0.048 174.673 174.900 -0.459 0.000 1.010 70 G CA 0.407 45.337 45.100 -0.284 0.000 0.736 70 G HN 0.508 nan 8.290 nan 0.000 0.513 71 E N -0.214 119.653 120.200 -0.556 0.000 2.145 71 E HA 0.646 4.996 4.350 -0.000 0.000 0.270 71 E C -0.419 175.855 176.600 -0.545 0.000 0.906 71 E CA -0.913 55.261 56.400 -0.375 0.000 0.761 71 E CB 0.743 30.350 29.700 -0.155 0.000 1.116 71 E HN 0.317 nan 8.360 nan 0.000 0.408 72 Y N 1.925 122.240 120.300 0.025 0.000 2.630 72 Y HA 0.382 4.932 4.550 -0.000 0.000 0.337 72 Y C -0.065 175.865 175.900 0.049 0.000 1.051 72 Y CA -1.149 56.963 58.100 0.020 0.000 1.121 72 Y CB 1.049 39.513 38.460 0.007 0.000 1.299 72 Y HN 0.338 nan 8.280 nan 0.000 0.498 73 L N 2.458 123.818 121.223 0.229 0.000 2.325 73 L HA 0.242 4.582 4.340 -0.000 0.000 0.284 73 L C 0.470 177.461 176.870 0.202 0.000 1.089 73 L CA -0.489 54.473 54.840 0.204 0.000 0.836 73 L CB 0.487 42.659 42.059 0.187 0.000 1.184 73 L HN 0.669 nan 8.230 nan 0.000 0.444 74 V N -0.356 119.675 119.914 0.195 0.000 3.214 74 V HA 0.653 4.773 4.120 -0.000 0.000 0.330 74 V C 0.475 176.650 176.094 0.136 0.000 1.403 74 V CA -0.004 62.384 62.300 0.146 0.000 1.143 74 V CB 0.075 31.971 31.823 0.122 0.000 1.098 74 V HN 0.791 nan 8.190 nan 0.000 0.463 75 G N 0.246 109.154 108.800 0.180 0.000 2.473 75 G HA2 0.544 4.504 3.960 -0.000 0.000 0.298 75 G HA3 0.544 4.504 3.960 -0.000 0.000 0.298 75 G C -1.690 173.292 174.900 0.138 0.000 1.575 75 G CA -0.449 44.728 45.100 0.129 0.000 0.846 75 G HN 0.347 nan 8.290 nan 0.000 0.585 76 M N 1.459 121.066 119.600 0.012 0.000 2.324 76 M HA 0.785 5.265 4.480 -0.000 0.000 0.288 76 M C -1.063 175.076 176.300 -0.269 0.000 1.097 76 M CA -0.586 54.600 55.300 -0.190 0.000 0.928 76 M CB 2.015 34.565 32.600 -0.083 0.000 1.648 76 M HN 1.540 nan 8.290 nan 0.000 0.460 77 A N 2.833 125.378 122.820 -0.457 0.000 2.594 77 A HA 1.042 5.362 4.320 -0.000 0.000 0.291 77 A C -0.698 176.277 177.584 -1.014 0.000 1.105 77 A CA 0.007 51.570 52.037 -0.791 0.000 0.694 77 A CB 1.778 20.455 19.000 -0.538 0.000 1.291 77 A HN 1.226 nan 8.150 nan 0.000 0.410 78 G N -0.533 107.259 108.800 -1.679 0.000 2.393 78 G HA2 0.558 4.518 3.960 -0.000 0.000 0.264 78 G HA3 0.558 4.518 3.960 -0.000 0.000 0.264 78 G C -1.858 172.557 174.900 -0.808 0.000 1.221 78 G CA -0.438 44.068 45.100 -0.989 0.000 0.912 78 G HN 0.764 nan 8.290 nan 0.000 0.483 79 E N -0.591 119.500 120.200 -0.181 0.000 2.291 79 E HA 0.483 4.833 4.350 -0.000 0.000 0.276 79 E C -0.944 175.761 176.600 0.174 0.000 0.896 79 E CA -0.677 55.732 56.400 0.015 0.000 0.774 79 E CB 3.002 32.664 29.700 -0.063 0.000 1.227 79 E HN 0.356 nan 8.360 nan 0.000 0.413 80 V N 1.814 121.865 119.914 0.228 0.000 2.686 80 V HA 0.667 4.787 4.120 -0.000 0.000 0.295 80 V C 0.231 176.379 176.094 0.089 0.000 1.055 80 V CA -0.011 62.385 62.300 0.159 0.000 1.050 80 V CB 1.069 32.983 31.823 0.151 0.000 0.984 80 V HN 0.802 nan 8.190 nan 0.000 0.482 81 A N 3.330 126.189 122.820 0.065 0.000 2.593 81 A HA 0.636 4.956 4.320 -0.000 0.000 0.290 81 A C -0.667 176.950 177.584 0.056 0.000 1.126 81 A CA -0.738 51.328 52.037 0.048 0.000 0.695 81 A CB 1.609 20.630 19.000 0.033 0.000 1.290 81 A HN 0.678 nan 8.150 nan 0.000 0.414 82 N N 0.844 119.575 118.700 0.051 0.000 2.707 82 N HA 0.215 4.955 4.740 -0.000 0.000 0.235 82 N C -1.733 173.815 175.510 0.063 0.000 1.028 82 N CA -0.023 53.058 53.050 0.051 0.000 0.906 82 N CB 0.486 38.986 38.487 0.022 0.000 1.131 82 N HN 0.630 nan 8.380 nan 0.000 0.509 83 Y N 3.035 123.296 120.300 -0.064 0.000 2.350 83 Y HA 0.123 4.672 4.550 -0.000 0.000 0.340 83 Y C 0.477 176.384 175.900 0.012 0.000 1.006 83 Y CA 0.014 58.063 58.100 -0.085 0.000 1.166 83 Y CB 0.271 38.628 38.460 -0.172 0.000 1.168 83 Y HN 0.617 nan 8.280 nan 0.000 0.502 84 H N 3.912 122.723 119.070 -0.432 0.000 2.379 84 H HA -0.253 4.303 4.556 -0.000 0.000 0.326 84 H C 1.230 176.485 175.328 -0.122 0.000 1.005 84 H CA 1.548 57.400 56.048 -0.327 0.000 1.114 84 H CB -1.127 28.347 29.762 -0.480 0.000 1.505 84 H HN 1.034 nan 8.280 nan 0.000 0.391 85 G N -2.792 106.011 108.800 0.006 0.000 2.231 85 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.206 85 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.206 85 G C 0.266 175.206 174.900 0.067 0.000 0.996 85 G CA -0.294 44.829 45.100 0.039 0.000 0.645 85 G HN 1.076 nan 8.290 nan 0.000 0.498 86 A N 0.009 122.890 122.820 0.101 0.000 2.365 86 A HA 0.798 5.118 4.320 -0.000 0.000 0.318 86 A C -0.110 177.539 177.584 0.108 0.000 1.091 86 A CA -0.268 51.841 52.037 0.119 0.000 0.763 86 A CB 2.048 21.155 19.000 0.177 0.000 1.248 86 A HN 1.094 nan 8.150 nan 0.000 0.442 87 V N 3.227 123.193 119.914 0.086 0.000 2.387 87 V HA 0.420 4.540 4.120 -0.000 0.000 0.260 87 V C 0.220 176.360 176.094 0.077 0.000 1.054 87 V CA 0.175 62.518 62.300 0.071 0.000 0.967 87 V CB -0.002 31.854 31.823 0.055 0.000 1.036 87 V HN 1.004 nan 8.190 nan 0.000 0.481 88 V N 3.337 123.289 119.914 0.063 0.000 3.114 88 V HA 0.627 4.747 4.120 -0.000 0.000 0.308 88 V C -0.476 175.638 176.094 0.034 0.000 1.168 88 V CA -1.358 60.973 62.300 0.052 0.000 1.015 88 V CB 2.156 33.989 31.823 0.016 0.000 1.050 88 V HN 0.510 nan 8.190 nan 0.000 0.433 89 L N 2.848 124.107 121.223 0.061 0.000 2.597 89 L HA 0.361 4.701 4.340 -0.000 0.000 0.271 89 L C 1.637 178.512 176.870 0.008 0.000 1.157 89 L CA 1.009 55.900 54.840 0.085 0.000 0.928 89 L CB 0.646 42.786 42.059 0.135 0.000 1.216 89 L HN 1.039 nan 8.230 nan 0.000 0.481 90 G N 3.788 112.585 108.800 -0.004 0.000 2.683 90 G HA2 0.053 4.013 3.960 -0.000 0.000 0.213 90 G HA3 0.053 4.013 3.960 -0.000 0.000 0.213 90 G C 0.559 175.426 174.900 -0.055 0.000 1.142 90 G CA 0.084 45.142 45.100 -0.070 0.000 0.793 90 G HN 0.509 nan 8.290 nan 0.000 0.534 91 K N -0.898 119.486 120.400 -0.027 0.000 2.527 91 K HA 0.635 4.955 4.320 -0.000 0.000 0.260 91 K C -2.141 174.424 176.600 -0.058 0.000 0.937 91 K CA -0.730 55.520 56.287 -0.062 0.000 0.826 91 K CB 2.822 35.260 32.500 -0.103 0.000 1.359 91 K HN 0.035 nan 8.250 nan 0.000 0.434 92 L N 0.106 121.281 121.223 -0.080 0.000 2.556 92 L HA 0.774 5.114 4.340 -0.000 0.000 0.257 92 L C -1.367 175.421 176.870 -0.135 0.000 0.955 92 L CA 0.112 54.891 54.840 -0.103 0.000 0.850 92 L CB 2.422 44.493 42.059 0.020 0.000 1.398 92 L HN 0.782 nan 8.230 nan 0.000 0.412 93 G N 1.541 110.173 108.800 -0.280 0.000 2.646 93 G HA2 0.691 4.651 3.960 -0.000 0.000 0.291 93 G HA3 0.691 4.651 3.960 -0.000 0.000 0.291 93 G C -2.133 172.556 174.900 -0.351 0.000 1.445 93 G CA -0.446 44.570 45.100 -0.140 0.000 0.814 93 G HN 0.372 nan 8.290 nan 0.000 0.495 94 F N -0.425 119.594 119.950 0.115 0.000 2.629 94 F HA 0.785 5.312 4.527 0.000 0.000 0.316 94 F C 0.330 176.252 175.800 0.203 0.000 1.081 94 F CA -0.781 57.305 58.000 0.144 0.000 0.954 94 F CB 2.746 41.833 39.000 0.143 0.000 1.337 94 F HN 0.403 nan 8.300 nan 0.000 0.474 95 S N -0.087 115.835 115.700 0.371 0.000 2.526 95 S HA 0.688 5.158 4.470 -0.000 0.000 0.293 95 S C -0.484 174.283 174.600 0.278 0.000 1.092 95 S CA -0.833 57.541 58.200 0.290 0.000 0.980 95 S CB 1.928 65.219 63.200 0.151 0.000 1.048 95 S HN 0.734 nan 8.310 nan 0.000 0.483 96 T N -0.697 114.022 114.554 0.275 0.000 2.938 96 T HA 0.391 4.741 4.350 -0.000 0.000 0.285 96 T C 0.611 175.409 174.700 0.163 0.000 1.028 96 T CA -0.895 61.334 62.100 0.215 0.000 1.005 96 T CB 0.506 69.503 68.868 0.215 0.000 1.157 96 T HN 0.513 nan 8.240 nan 0.000 0.550 97 N N 0.071 118.860 118.700 0.149 0.000 2.567 97 N HA 0.077 4.817 4.740 -0.000 0.000 0.195 97 N C 0.832 176.395 175.510 0.090 0.000 1.242 97 N CA 0.046 53.168 53.050 0.121 0.000 0.884 97 N CB 0.043 38.621 38.487 0.150 0.000 1.007 97 N HN 0.417 nan 8.380 nan 0.000 0.450 98 K N -0.759 119.697 120.400 0.093 0.000 2.550 98 K HA 0.218 4.538 4.320 -0.000 0.000 0.205 98 K C 0.002 176.630 176.600 0.047 0.000 1.429 98 K CA 0.294 56.621 56.287 0.066 0.000 0.997 98 K CB 1.123 33.663 32.500 0.067 0.000 1.328 98 K HN 0.291 nan 8.250 nan 0.000 0.546 99 K N -0.113 120.331 120.400 0.073 0.000 2.579 99 K HA 0.586 4.906 4.320 -0.000 0.000 0.284 99 K C -1.819 174.752 176.600 -0.048 0.000 0.990 99 K CA -0.547 55.714 56.287 -0.043 0.000 0.880 99 K CB 2.120 34.531 32.500 -0.148 0.000 1.488 99 K HN -0.032 nan 8.250 nan 0.000 0.425 100 A N 1.514 124.196 122.820 -0.229 0.000 2.320 100 A HA 0.737 5.057 4.320 -0.000 0.000 0.334 100 A C -1.799 175.532 177.584 -0.422 0.000 1.147 100 A CA -0.471 51.481 52.037 -0.141 0.000 0.820 100 A CB 0.518 19.470 19.000 -0.080 0.000 1.218 100 A HN 0.541 nan 8.150 nan 0.000 0.482 101 Y N 0.285 120.613 120.300 0.047 0.000 2.442 101 Y HA 0.553 5.103 4.550 0.000 0.000 0.344 101 Y C 0.986 176.893 175.900 0.013 0.000 0.976 101 Y CA 0.319 58.448 58.100 0.048 0.000 1.040 101 Y CB 2.099 40.621 38.460 0.103 0.000 1.228 101 Y HN 1.553 nan 8.280 nan 0.000 0.451 102 G N 2.916 111.779 108.800 0.104 0.000 2.552 102 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.265 102 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.265 102 G C -2.523 172.347 174.900 -0.050 0.000 1.234 102 G CA -0.963 44.137 45.100 0.001 0.000 0.944 102 G HN 0.531 nan 8.290 nan 0.000 0.568 103 P HA 0.558 nan 4.420 nan 0.000 0.272 103 P C -0.421 176.811 177.300 -0.113 0.000 1.230 103 P CA -0.025 63.009 63.100 -0.110 0.000 0.788 103 P CB 0.193 31.794 31.700 -0.166 0.000 0.949 104 F N 0.488 120.361 119.950 -0.128 0.000 2.450 104 F HA 0.676 5.203 4.527 -0.000 0.000 0.332 104 F C 1.017 176.748 175.800 -0.115 0.000 1.093 104 F CA -0.024 57.852 58.000 -0.205 0.000 1.003 104 F CB 1.720 40.520 39.000 -0.333 0.000 1.151 104 F HN 0.540 nan 8.300 nan 0.000 0.474 105 G N 2.191 110.935 108.800 -0.094 0.000 2.640 105 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 105 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 105 G C -1.143 173.725 174.900 -0.053 0.000 1.229 105 G CA -1.116 43.951 45.100 -0.054 0.000 0.796 105 G HN 0.623 nan 8.290 nan 0.000 0.654 106 N N 0.211 118.887 118.700 -0.039 0.000 2.416 106 N HA 0.266 5.006 4.740 -0.000 0.000 0.267 106 N C -0.384 175.116 175.510 -0.017 0.000 1.294 106 N CA 0.096 53.133 53.050 -0.022 0.000 0.891 106 N CB 1.418 39.907 38.487 0.004 0.000 1.238 106 N HN 0.520 nan 8.380 nan 0.000 0.508 107 T N -0.027 114.505 114.554 -0.036 0.000 2.930 107 T HA 0.403 4.753 4.350 -0.000 0.000 0.313 107 T C 0.674 175.359 174.700 -0.024 0.000 1.019 107 T CA -0.617 61.472 62.100 -0.018 0.000 1.004 107 T CB 1.721 70.579 68.868 -0.017 0.000 0.987 107 T HN 0.182 nan 8.240 nan 0.000 0.456 108 G N 1.329 110.117 108.800 -0.019 0.000 2.634 108 G HA2 0.688 4.647 3.960 -0.000 0.000 0.255 108 G HA3 0.688 4.647 3.960 -0.000 0.000 0.255 108 G C 0.268 175.163 174.900 -0.009 0.000 1.205 108 G CA 0.176 45.261 45.100 -0.025 0.000 0.884 108 G HN 0.984 nan 8.290 nan 0.000 0.549 109 G N -1.748 107.048 108.800 -0.007 0.000 2.450 109 G HA2 0.473 4.433 3.960 -0.000 0.000 0.273 109 G HA3 0.473 4.433 3.960 -0.000 0.000 0.273 109 G C -0.348 174.560 174.900 0.013 0.000 1.221 109 G CA 0.359 45.465 45.100 0.011 0.000 0.900 109 G HN 1.126 nan 8.290 nan 0.000 0.483 110 T N 2.883 117.460 114.554 0.038 0.000 2.752 110 T HA 0.562 4.912 4.350 -0.000 0.000 0.295 110 T C -1.723 173.016 174.700 0.065 0.000 0.923 110 T CA -0.948 61.178 62.100 0.044 0.000 1.112 110 T CB 0.894 69.799 68.868 0.061 0.000 0.884 110 T HN 0.403 nan 8.240 nan 0.000 0.525 111 P HA 0.361 nan 4.420 nan 0.000 0.272 111 P C -0.821 176.466 177.300 -0.022 0.000 1.240 111 P CA -0.380 62.674 63.100 -0.077 0.000 0.791 111 P CB 0.417 32.029 31.700 -0.146 0.000 0.978 112 F N -2.266 117.527 119.950 -0.262 0.000 2.662 112 F HA 0.738 5.265 4.527 0.000 0.000 0.312 112 F C -1.297 174.222 175.800 -0.468 0.000 1.113 112 F CA -1.003 56.728 58.000 -0.449 0.000 0.951 112 F CB 1.438 39.923 39.000 -0.858 0.000 1.344 112 F HN 0.484 nan 8.300 nan 0.000 0.462 113 S N 1.661 117.137 115.700 -0.372 0.000 2.537 113 S HA 0.719 5.189 4.470 -0.000 0.000 0.271 113 S C -2.050 172.409 174.600 -0.234 0.000 1.148 113 S CA -0.710 57.276 58.200 -0.356 0.000 0.868 113 S CB 1.805 64.852 63.200 -0.255 0.000 1.115 113 S HN 1.425 nan 8.310 nan 0.000 0.461 114 L N 2.345 123.465 121.223 -0.172 0.000 2.475 114 L HA 0.520 4.860 4.340 -0.000 0.000 0.253 114 L C -2.739 174.131 176.870 0.000 0.000 1.483 114 L CA -1.344 53.466 54.840 -0.050 0.000 0.869 114 L CB 1.342 43.400 42.059 -0.003 0.000 1.086 114 L HN 0.585 nan 8.230 nan 0.000 0.514 115 P HA 0.261 nan 4.420 nan 0.000 0.275 115 P C -0.601 176.721 177.300 0.037 0.000 1.227 115 P CA 0.060 63.167 63.100 0.013 0.000 0.781 115 P CB 1.383 33.082 31.700 -0.002 0.000 0.906 116 I N 2.305 122.904 120.570 0.048 0.000 2.390 116 I HA 0.224 4.394 4.170 -0.000 0.000 0.283 116 I C 1.408 177.548 176.117 0.037 0.000 1.016 116 I CA -0.679 60.651 61.300 0.050 0.000 1.151 116 I CB 1.612 39.651 38.000 0.064 0.000 1.293 116 I HN 0.334 nan 8.210 nan 0.000 0.458 117 A N 5.237 128.074 122.820 0.028 0.000 1.898 117 A HA 0.347 4.667 4.320 -0.000 0.000 0.216 117 A C 1.140 178.732 177.584 0.013 0.000 1.181 117 A CA 1.283 53.332 52.037 0.020 0.000 0.620 117 A CB 0.071 19.080 19.000 0.016 0.000 0.819 117 A HN 0.714 nan 8.150 nan 0.000 0.442 118 A N -1.896 120.930 122.820 0.009 0.000 2.408 118 A HA 0.649 4.969 4.320 -0.000 0.000 0.295 118 A C 0.240 177.816 177.584 -0.013 0.000 1.040 118 A CA 0.198 52.231 52.037 -0.006 0.000 0.707 118 A CB 0.460 19.456 19.000 -0.006 0.000 1.235 118 A HN 2.138 nan 8.150 nan 0.000 0.418 119 G N 1.268 110.045 108.800 -0.039 0.000 2.373 119 G HA2 0.464 4.424 3.960 -0.000 0.000 0.634 119 G HA3 0.464 4.424 3.960 -0.000 0.000 0.634 119 G C -0.809 174.058 174.900 -0.055 0.000 1.267 119 G CA -0.071 44.998 45.100 -0.051 0.000 1.008 119 G HN 1.841 nan 8.290 nan 0.000 0.497 120 K N -1.734 118.640 120.400 -0.044 0.000 2.578 120 K HA 0.750 5.070 4.320 -0.000 0.000 0.287 120 K C -1.010 175.600 176.600 0.017 0.000 1.010 120 K CA -1.218 55.061 56.287 -0.013 0.000 0.889 120 K CB 1.464 33.916 32.500 -0.080 0.000 1.514 120 K HN 0.614 nan 8.250 nan 0.000 0.424 121 I N 2.520 123.116 120.570 0.043 0.000 2.371 121 I HA 0.063 4.233 4.170 -0.000 0.000 0.290 121 I C 0.665 176.749 176.117 -0.055 0.000 1.028 121 I CA -0.335 60.963 61.300 -0.003 0.000 1.345 121 I CB 1.601 39.606 38.000 0.008 0.000 1.407 121 I HN 0.932 nan 8.210 nan 0.000 0.501 122 S N 3.309 118.966 115.700 -0.071 0.000 2.559 122 S HA 0.500 4.970 4.470 -0.000 0.000 0.226 122 S C 0.400 174.884 174.600 -0.194 0.000 1.000 122 S CA -0.047 58.099 58.200 -0.089 0.000 0.948 122 S CB 0.767 63.943 63.200 -0.040 0.000 0.870 122 S HN 0.842 nan 8.310 nan 0.000 0.497 123 G N 0.009 108.637 108.800 -0.287 0.000 2.349 123 G HA2 0.536 4.496 3.960 -0.000 0.000 0.294 123 G HA3 0.536 4.496 3.960 -0.000 0.000 0.294 123 G C -1.864 172.803 174.900 -0.389 0.000 1.380 123 G CA -0.857 44.046 45.100 -0.328 0.000 0.811 123 G HN 0.144 nan 8.290 nan 0.000 0.519 124 F N -0.733 119.422 119.950 0.342 0.000 2.664 124 F HA 0.924 5.451 4.527 0.000 0.000 0.329 124 F C -0.043 176.043 175.800 0.476 0.000 1.090 124 F CA -0.731 57.495 58.000 0.376 0.000 0.978 124 F CB 2.444 41.632 39.000 0.313 0.000 1.378 124 F HN 0.731 nan 8.300 nan 0.000 0.495 125 F N -1.284 118.811 119.950 0.242 0.000 2.900 125 F HA 0.854 5.382 4.527 0.000 0.000 0.321 125 F C -0.367 174.853 175.800 -0.966 0.000 1.160 125 F CA -0.585 57.223 58.000 -0.319 0.000 0.890 125 F CB 1.188 40.099 39.000 -0.148 0.000 1.334 125 F HN 0.931 nan 8.300 nan 0.000 0.459 126 G N 1.301 109.354 108.800 -1.244 0.000 2.384 126 G HA2 0.424 4.384 3.960 -0.000 0.000 0.113 126 G HA3 0.424 4.384 3.960 -0.000 0.000 0.113 126 G C -1.822 172.569 174.900 -0.848 0.000 1.224 126 G CA -0.768 43.686 45.100 -1.075 0.000 1.126 126 G HN 0.860 nan 8.290 nan 0.000 0.461 127 R N -0.605 119.630 120.500 -0.443 0.000 2.668 127 R HA 0.633 4.973 4.340 -0.000 0.000 0.272 127 R C -0.581 175.921 176.300 0.336 0.000 1.019 127 R CA -0.270 55.848 56.100 0.029 0.000 0.894 127 R CB 2.211 32.517 30.300 0.009 0.000 1.228 127 R HN 1.270 nan 8.270 nan 0.000 0.460 128 G N -0.302 108.724 108.800 0.376 0.000 2.690 128 G HA2 0.694 4.654 3.960 -0.000 0.000 0.293 128 G HA3 0.694 4.654 3.960 -0.000 0.000 0.293 128 G C -0.863 174.155 174.900 0.197 0.000 1.399 128 G CA -0.073 45.212 45.100 0.308 0.000 0.890 128 G HN 0.707 nan 8.290 nan 0.000 0.485 129 G N -0.544 108.343 108.800 0.145 0.000 3.206 129 G HA2 0.270 4.230 3.960 -0.000 0.000 0.146 129 G HA3 0.270 4.230 3.960 -0.000 0.000 0.146 129 G C 0.828 175.720 174.900 -0.013 0.000 1.214 129 G CA 0.502 45.648 45.100 0.077 0.000 1.297 129 G HN 0.702 nan 8.290 nan 0.000 0.659 130 K N -0.776 119.567 120.400 -0.095 0.000 2.148 130 K HA 0.166 4.486 4.320 -0.000 0.000 0.204 130 K C -0.094 176.154 176.600 -0.586 0.000 1.050 130 K CA 0.947 56.992 56.287 -0.404 0.000 0.942 130 K CB -0.134 32.016 32.500 -0.584 0.000 0.724 130 K HN 0.254 nan 8.250 nan 0.000 0.446 131 F N -0.903 119.088 119.950 0.068 0.000 2.764 131 F HA 0.278 4.805 4.527 0.000 0.000 0.347 131 F C -0.624 175.231 175.800 0.090 0.000 1.151 131 F CA -1.410 56.627 58.000 0.062 0.000 1.021 131 F CB 0.456 39.484 39.000 0.046 0.000 1.438 131 F HN -0.344 nan 8.300 nan 0.000 0.516 132 L N 2.243 123.660 121.223 0.323 0.000 2.334 132 L HA 0.265 4.605 4.340 -0.000 0.000 0.286 132 L C 0.719 177.723 176.870 0.223 0.000 1.108 132 L CA 0.253 55.248 54.840 0.259 0.000 0.875 132 L CB -0.688 41.510 42.059 0.230 0.000 1.246 132 L HN 0.479 nan 8.230 nan 0.000 0.439 133 D N 3.629 124.160 120.400 0.219 0.000 2.084 133 D HA -0.015 4.625 4.640 -0.000 0.000 0.194 133 D C 0.401 176.755 176.300 0.090 0.000 0.990 133 D CA 1.495 55.587 54.000 0.153 0.000 0.826 133 D CB 0.398 41.282 40.800 0.141 0.000 0.971 133 D HN 0.596 nan 8.370 nan 0.000 0.453 134 A N -0.277 122.581 122.820 0.062 0.000 2.587 134 A HA 0.686 5.006 4.320 -0.000 0.000 0.293 134 A C -1.421 176.106 177.584 -0.095 0.000 1.087 134 A CA -0.558 51.454 52.037 -0.042 0.000 0.692 134 A CB 2.221 21.152 19.000 -0.115 0.000 1.291 134 A HN 0.131 nan 8.150 nan 0.000 0.407 135 I N 0.563 121.034 120.570 -0.164 0.000 2.722 135 I HA 0.664 4.834 4.170 -0.000 0.000 0.292 135 I C -0.017 175.903 176.117 -0.329 0.000 1.267 135 I CA -0.201 60.988 61.300 -0.186 0.000 1.036 135 I CB 2.062 40.126 38.000 0.107 0.000 1.281 135 I HN 1.000 nan 8.210 nan 0.000 0.423 136 G N 5.402 113.745 108.800 -0.762 0.000 3.140 136 G HA2 0.808 4.768 3.960 -0.000 0.000 0.271 136 G HA3 0.808 4.768 3.960 -0.000 0.000 0.271 136 G C -1.250 173.417 174.900 -0.389 0.000 1.370 136 G CA -0.403 44.115 45.100 -0.969 0.000 1.014 136 G HN 0.886 nan 8.290 nan 0.000 0.541 137 V N -3.494 116.381 119.914 -0.064 0.000 3.147 137 V HA 0.716 4.836 4.120 -0.000 0.000 0.306 137 V C -1.667 174.527 176.094 0.167 0.000 1.209 137 V CA -1.467 60.906 62.300 0.121 0.000 1.023 137 V CB 1.358 33.238 31.823 0.096 0.000 1.059 137 V HN 0.657 nan 8.190 nan 0.000 0.435 138 Y N 1.833 122.160 120.300 0.045 0.000 2.334 138 Y HA 0.803 5.353 4.550 -0.000 0.000 0.328 138 Y C 0.153 176.047 175.900 -0.011 0.000 1.130 138 Y CA -0.618 57.497 58.100 0.025 0.000 1.163 138 Y CB 1.681 40.130 38.460 -0.018 0.000 1.207 138 Y HN 0.573 nan 8.280 nan 0.000 0.471 139 L N 3.267 124.565 121.223 0.125 0.000 2.362 139 L HA 0.615 4.955 4.340 -0.000 0.000 0.271 139 L C -0.697 176.206 176.870 0.056 0.000 1.002 139 L CA -0.740 54.143 54.840 0.073 0.000 0.818 139 L CB 2.175 44.269 42.059 0.058 0.000 1.298 139 L HN 0.605 nan 8.230 nan 0.000 0.420 140 E N 1.984 122.195 120.200 0.020 0.000 2.383 140 E HA 0.440 4.790 4.350 -0.000 0.000 0.275 140 E C -2.520 174.056 176.600 -0.040 0.000 0.918 140 E CA -1.903 54.495 56.400 -0.003 0.000 0.764 140 E CB 2.387 32.081 29.700 -0.011 0.000 1.252 140 E HN 0.296 nan 8.360 nan 0.000 0.449 141 P HA 0.000 nan 4.420 nan 0.000 0.216 141 P CA 0.000 63.065 63.100 -0.058 0.000 0.800 141 P CB 0.000 31.675 31.700 -0.041 0.000 0.726