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 2glv_1_L DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VAFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER DATA SEQUENCE E 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.834 176.000 -0.276 0.000 1.003 9 Q CA 0.000 55.578 55.803 -0.375 0.000 1.022 9 Q CB 0.000 28.243 28.738 -0.825 0.000 1.108 10 S N -1.286 114.207 115.700 -0.344 0.000 2.663 10 S HA 0.171 4.641 4.470 -0.000 0.000 0.247 10 S C -0.678 173.838 174.600 -0.139 0.000 1.074 10 S CA 0.163 58.319 58.200 -0.073 0.000 0.955 10 S CB 0.598 63.782 63.200 -0.026 0.000 0.901 10 S HN 0.349 nan 8.310 nan 0.000 0.505 11 Q N 0.783 120.330 119.800 -0.421 0.000 2.314 11 Q HA 0.454 4.794 4.340 -0.000 0.000 0.259 11 Q C -1.838 173.715 176.000 -0.745 0.000 0.951 11 Q CA -0.156 55.399 55.803 -0.414 0.000 0.909 11 Q CB 1.197 29.735 28.738 -0.334 0.000 1.236 11 Q HN 0.332 nan 8.270 nan 0.000 0.444 12 F N 2.036 121.704 119.950 -0.471 0.000 2.540 12 F HA 0.488 5.015 4.527 -0.000 0.000 0.317 12 F C -0.357 175.201 175.800 -0.403 0.000 1.104 12 F CA -0.682 57.098 58.000 -0.368 0.000 0.913 12 F CB 1.065 39.930 39.000 -0.225 0.000 1.170 12 F HN 0.402 nan 8.300 nan 0.000 0.450 13 F N 2.205 122.451 119.950 0.492 0.000 2.461 13 F HA 0.357 4.884 4.527 -0.000 0.000 0.332 13 F C 1.519 177.387 175.800 0.113 0.000 1.073 13 F CA -0.739 57.382 58.000 0.201 0.000 1.017 13 F CB 0.417 39.491 39.000 0.123 0.000 1.301 13 F HN 0.332 nan 8.300 nan 0.000 0.492 14 I N 1.035 121.733 120.570 0.213 0.000 2.229 14 I HA -0.294 3.876 4.170 -0.000 0.000 0.250 14 I C 1.935 178.104 176.117 0.087 0.000 1.096 14 I CA 1.770 63.125 61.300 0.093 0.000 1.358 14 I CB -0.584 37.454 38.000 0.064 0.000 1.047 14 I HN 0.667 nan 8.210 nan 0.000 0.422 15 E N -0.238 119.991 120.200 0.049 0.000 2.058 15 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 15 E C 2.068 178.689 176.600 0.034 0.000 0.997 15 E CA 1.843 58.220 56.400 -0.039 0.000 0.801 15 E CB -0.354 29.235 29.700 -0.184 0.000 0.746 15 E HN 0.668 nan 8.360 nan 0.000 0.450 16 H N -0.522 118.737 119.070 0.314 0.000 2.389 16 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 16 H C 2.001 177.598 175.328 0.448 0.000 1.081 16 H CA 1.247 57.612 56.048 0.530 0.000 1.345 16 H CB -0.091 30.062 29.762 0.652 0.000 1.393 16 H HN 0.113 nan 8.280 nan 0.000 0.520 17 I N 0.429 121.205 120.570 0.342 0.000 2.286 17 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 17 I C 1.737 177.934 176.117 0.133 0.000 1.115 17 I CA 1.117 62.521 61.300 0.174 0.000 1.392 17 I CB -0.196 37.779 38.000 -0.043 0.000 1.065 17 I HN 0.232 nan 8.210 nan 0.000 0.418 18 L N 0.027 121.311 121.223 0.101 0.000 2.275 18 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 18 L C 2.364 179.239 176.870 0.008 0.000 1.119 18 L CA 1.146 56.016 54.840 0.050 0.000 0.790 18 L CB -0.366 41.719 42.059 0.042 0.000 0.919 18 L HN 0.336 nan 8.230 nan 0.000 0.443 19 Q N -0.958 118.857 119.800 0.025 0.000 2.398 19 Q HA 0.012 4.352 4.340 -0.000 0.000 0.204 19 Q C 1.710 177.545 176.000 -0.275 0.000 0.932 19 Q CA 0.558 56.309 55.803 -0.087 0.000 0.916 19 Q CB 0.523 29.243 28.738 -0.029 0.000 1.024 19 Q HN 0.443 nan 8.270 nan 0.000 0.504 20 I N 0.061 120.472 120.570 -0.265 0.000 2.947 20 I HA 0.073 4.243 4.170 -0.000 0.000 0.263 20 I C 0.993 176.647 176.117 -0.771 0.000 1.130 20 I CA 0.548 61.503 61.300 -0.575 0.000 1.448 20 I CB -0.268 37.436 38.000 -0.493 0.000 1.222 20 I HN 0.091 nan 8.210 nan 0.000 0.453 21 L N 3.221 124.258 121.223 -0.310 0.000 2.350 21 L HA 0.195 4.535 4.340 -0.000 0.000 0.275 21 L C -1.145 175.691 176.870 -0.056 0.000 1.099 21 L CA -1.180 53.582 54.840 -0.130 0.000 0.808 21 L CB 0.836 42.982 42.059 0.144 0.000 1.149 21 L HN -0.051 nan 8.230 nan 0.000 0.442 22 P HA -0.050 nan 4.420 nan 0.000 0.227 22 P C 0.025 177.286 177.300 -0.066 0.000 1.161 22 P CA 0.500 63.549 63.100 -0.084 0.000 0.788 22 P CB 0.090 31.720 31.700 -0.117 0.000 0.822 23 H N 0.775 119.842 119.070 -0.004 0.000 3.001 23 H HA 0.227 4.783 4.556 -0.000 0.000 0.334 23 H C 1.117 176.451 175.328 0.010 0.000 1.034 23 H CA 0.642 56.693 56.048 0.005 0.000 1.420 23 H CB 0.230 29.997 29.762 0.008 0.000 1.405 23 H HN -0.041 nan 8.280 nan 0.000 0.593 24 R N 1.138 121.715 120.500 0.130 0.000 2.922 24 R HA 0.213 4.552 4.340 -0.000 0.000 0.256 24 R C -0.820 175.557 176.300 0.128 0.000 1.138 24 R CA -1.297 54.872 56.100 0.115 0.000 0.995 24 R CB 0.956 31.307 30.300 0.086 0.000 1.226 24 R HN 0.636 nan 8.270 nan 0.000 0.481 25 Y N 3.677 123.993 120.300 0.027 0.000 2.597 25 Y HA 0.092 4.642 4.550 -0.000 0.000 0.336 25 Y C -1.200 174.705 175.900 0.009 0.000 1.216 25 Y CA -0.739 57.371 58.100 0.018 0.000 1.463 25 Y CB 0.571 39.038 38.460 0.011 0.000 1.303 25 Y HN 0.305 nan 8.280 nan 0.000 0.576 26 P HA 0.149 nan 4.420 nan 0.000 0.241 26 P C -0.494 176.584 177.300 -0.371 0.000 1.783 26 P CA 0.181 62.706 63.100 -0.959 0.000 1.052 26 P CB 0.291 31.284 31.700 -1.178 0.000 1.594 27 M N -0.068 119.444 119.600 -0.148 0.000 2.502 27 M HA 0.204 4.684 4.480 -0.000 0.000 0.351 27 M C -0.115 176.206 176.300 0.035 0.000 1.118 27 M CA -0.615 54.662 55.300 -0.038 0.000 0.952 27 M CB 0.478 33.094 32.600 0.026 0.000 1.424 27 M HN -0.004 nan 8.290 nan 0.000 0.529 28 L N 2.102 123.344 121.223 0.032 0.000 2.272 28 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 28 L C -0.298 176.580 176.870 0.014 0.000 1.045 28 L CA 0.276 55.135 54.840 0.030 0.000 0.842 28 L CB 0.133 42.236 42.059 0.072 0.000 1.224 28 L HN 0.230 nan 8.230 nan 0.000 0.430 29 L N 6.230 127.445 121.223 -0.013 0.000 3.073 29 L HA 0.416 4.756 4.340 -0.000 0.000 0.242 29 L C -0.782 176.141 176.870 0.088 0.000 1.317 29 L CA -0.318 54.563 54.840 0.068 0.000 1.081 29 L CB 0.114 42.253 42.059 0.133 0.000 1.456 29 L HN 0.328 nan 8.230 nan 0.000 0.525 30 V N -1.859 118.063 119.914 0.014 0.000 2.668 30 V HA 0.274 4.394 4.120 -0.000 0.000 0.304 30 V C -0.312 175.731 176.094 -0.084 0.000 1.071 30 V CA -0.548 61.752 62.300 0.001 0.000 0.894 30 V CB 2.323 34.085 31.823 -0.101 0.000 1.008 30 V HN 0.120 nan 8.190 nan 0.000 0.425 31 D N 2.440 122.738 120.400 -0.169 0.000 2.388 31 D HA 0.186 4.825 4.640 -0.000 0.000 0.208 31 D C 0.730 176.861 176.300 -0.282 0.000 1.035 31 D CA 0.413 54.294 54.000 -0.199 0.000 0.875 31 D CB 1.253 41.936 40.800 -0.195 0.000 0.984 31 D HN 0.488 nan 8.370 nan 0.000 0.508 32 R N 0.419 120.637 120.500 -0.469 0.000 2.604 32 R HA 0.269 4.609 4.340 -0.000 0.000 0.261 32 R C -1.907 174.142 176.300 -0.419 0.000 1.080 32 R CA -0.514 55.314 56.100 -0.452 0.000 0.917 32 R CB 1.579 31.572 30.300 -0.512 0.000 1.252 32 R HN -0.226 nan 8.270 nan 0.000 0.456 33 I N 3.873 124.246 120.570 -0.329 0.000 2.330 33 I HA 0.182 4.352 4.170 -0.000 0.000 0.289 33 I C 1.403 177.451 176.117 -0.115 0.000 1.001 33 I CA -0.322 60.850 61.300 -0.213 0.000 1.193 33 I CB 1.250 39.096 38.000 -0.256 0.000 1.345 33 I HN 0.848 nan 8.210 nan 0.000 0.461 34 T N 1.183 115.715 114.554 -0.037 0.000 3.069 34 T HA 0.234 4.584 4.350 -0.000 0.000 0.252 34 T C 0.428 175.136 174.700 0.015 0.000 1.053 34 T CA -0.005 62.087 62.100 -0.013 0.000 0.964 34 T CB 0.462 69.363 68.868 0.056 0.000 1.005 34 T HN 0.635 nan 8.240 nan 0.000 0.532 35 E N -0.063 120.165 120.200 0.046 0.000 2.506 35 E HA 0.481 4.831 4.350 -0.000 0.000 0.308 35 E C -2.424 174.241 176.600 0.108 0.000 0.931 35 E CA -0.745 55.697 56.400 0.071 0.000 0.800 35 E CB 1.649 31.388 29.700 0.065 0.000 1.292 35 E HN 0.185 nan 8.360 nan 0.000 0.401 36 L N 3.606 124.919 121.223 0.149 0.000 2.410 36 L HA 0.478 4.818 4.340 -0.000 0.000 0.270 36 L C -1.554 175.397 176.870 0.135 0.000 0.983 36 L CA -0.115 54.830 54.840 0.174 0.000 0.822 36 L CB 1.874 44.123 42.059 0.317 0.000 1.285 36 L HN 0.621 nan 8.230 nan 0.000 0.409 37 Q N 4.059 123.920 119.800 0.103 0.000 2.490 37 Q HA 0.658 4.998 4.340 -0.000 0.000 0.255 37 Q C -0.620 175.425 176.000 0.076 0.000 0.997 37 Q CA -0.692 55.162 55.803 0.085 0.000 0.709 37 Q CB 1.632 30.416 28.738 0.076 0.000 1.255 37 Q HN 0.938 nan 8.270 nan 0.000 0.486 38 A N 3.508 126.371 122.820 0.071 0.000 2.600 38 A HA -0.120 4.200 4.320 -0.000 0.000 0.244 38 A C 0.476 178.110 177.584 0.083 0.000 1.016 38 A CA 1.431 53.502 52.037 0.057 0.000 0.778 38 A CB -0.409 18.624 19.000 0.055 0.000 0.920 38 A HN 1.171 nan 8.150 nan 0.000 0.513 39 N N -0.343 118.426 118.700 0.115 0.000 2.900 39 N HA -0.245 4.495 4.740 -0.000 0.000 0.240 39 N C 0.988 176.596 175.510 0.164 0.000 0.953 39 N CA 1.748 54.919 53.050 0.201 0.000 0.950 39 N CB -0.411 38.178 38.487 0.171 0.000 1.102 39 N HN 0.775 nan 8.380 nan 0.000 0.593 40 Q N -0.128 119.742 119.800 0.117 0.000 2.612 40 Q HA 0.269 4.609 4.340 -0.000 0.000 0.193 40 Q C 0.609 176.666 176.000 0.096 0.000 0.828 40 Q CA 1.075 56.937 55.803 0.099 0.000 0.851 40 Q CB 0.348 29.133 28.738 0.078 0.000 1.178 40 Q HN 0.561 nan 8.270 nan 0.000 0.634 41 K N -0.667 119.784 120.400 0.086 0.000 2.430 41 K HA 0.765 5.085 4.320 -0.000 0.000 0.268 41 K C -1.180 175.467 176.600 0.079 0.000 1.043 41 K CA -0.804 55.534 56.287 0.085 0.000 0.899 41 K CB 2.220 34.776 32.500 0.093 0.000 1.472 41 K HN 0.106 nan 8.250 nan 0.000 0.451 42 I N 0.717 121.332 120.570 0.076 0.000 2.787 42 I HA 0.365 4.535 4.170 -0.000 0.000 0.294 42 I C -1.963 174.179 176.117 0.042 0.000 1.365 42 I CA -0.957 60.382 61.300 0.064 0.000 1.029 42 I CB 2.356 40.388 38.000 0.053 0.000 1.313 42 I HN 0.482 nan 8.210 nan 0.000 0.431 43 V N 6.693 126.619 119.914 0.019 0.000 2.483 43 V HA 0.950 5.070 4.120 -0.000 0.000 0.297 43 V C -0.154 175.915 176.094 -0.042 0.000 1.027 43 V CA -0.177 62.081 62.300 -0.069 0.000 0.855 43 V CB 1.143 32.954 31.823 -0.020 0.000 0.995 43 V HN 0.865 nan 8.190 nan 0.000 0.424 44 A N 4.591 127.389 122.820 -0.036 0.000 2.593 44 A HA 1.040 5.360 4.320 -0.000 0.000 0.290 44 A C -1.587 176.052 177.584 0.090 0.000 1.126 44 A CA -0.603 51.450 52.037 0.026 0.000 0.695 44 A CB 2.180 21.179 19.000 -0.003 0.000 1.290 44 A HN 1.403 nan 8.150 nan 0.000 0.414 45 Y N -0.970 119.275 120.300 -0.091 0.000 2.689 45 Y HA 0.846 5.396 4.550 -0.000 0.000 0.333 45 Y C -0.897 174.911 175.900 -0.154 0.000 1.190 45 Y CA -1.101 56.835 58.100 -0.274 0.000 1.063 45 Y CB 1.529 39.843 38.460 -0.242 0.000 1.294 45 Y HN 0.726 nan 8.280 nan 0.000 0.466 46 K N 2.357 122.681 120.400 -0.127 0.000 2.565 46 K HA 0.374 4.694 4.320 -0.000 0.000 0.249 46 K C -1.688 174.915 176.600 0.004 0.000 0.958 46 K CA -0.680 55.562 56.287 -0.077 0.000 0.806 46 K CB 1.240 33.738 32.500 -0.003 0.000 1.194 46 K HN 0.886 nan 8.250 nan 0.000 0.434 47 N N 3.428 122.178 118.700 0.083 0.000 2.508 47 N HA 0.189 4.929 4.740 -0.000 0.000 0.264 47 N C -0.307 175.203 175.510 -0.000 0.000 1.216 47 N CA -0.009 53.086 53.050 0.075 0.000 0.943 47 N CB 0.555 39.116 38.487 0.123 0.000 1.113 47 N HN 0.456 nan 8.380 nan 0.000 0.447 48 I N 0.893 121.451 120.570 -0.020 0.000 2.339 48 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 48 I C 0.807 176.993 176.117 0.114 0.000 0.994 48 I CA -0.257 61.054 61.300 0.018 0.000 1.191 48 I CB 0.856 38.821 38.000 -0.059 0.000 1.343 48 I HN 0.306 nan 8.210 nan 0.000 0.458 49 T N 4.307 118.994 114.554 0.221 0.000 2.906 49 T HA 0.374 4.724 4.350 -0.000 0.000 0.295 49 T C 0.513 175.355 174.700 0.236 0.000 1.075 49 T CA -0.382 61.830 62.100 0.186 0.000 1.005 49 T CB 1.162 70.131 68.868 0.167 0.000 1.136 49 T HN 0.362 nan 8.240 nan 0.000 0.498 50 F N 2.744 122.691 119.950 -0.006 0.000 2.325 50 F HA 0.236 4.763 4.527 -0.000 0.000 0.299 50 F C 1.722 177.632 175.800 0.182 0.000 1.090 50 F CA 1.026 58.993 58.000 -0.055 0.000 1.392 50 F CB -0.005 38.938 39.000 -0.096 0.000 1.053 50 F HN 0.635 nan 8.300 nan 0.000 0.521 51 N N 1.549 120.371 118.700 0.204 0.000 2.926 51 N HA -0.048 4.692 4.740 -0.000 0.000 0.284 51 N C -0.911 174.678 175.510 0.131 0.000 1.303 51 N CA 0.146 53.279 53.050 0.138 0.000 1.062 51 N CB -0.344 38.236 38.487 0.156 0.000 1.389 51 N HN 0.468 nan 8.380 nan 0.000 0.538 52 E N -0.333 119.952 120.200 0.142 0.000 2.248 52 E HA 0.041 4.391 4.350 -0.000 0.000 0.267 52 E C -0.139 176.453 176.600 -0.013 0.000 0.877 52 E CA -0.753 55.716 56.400 0.115 0.000 0.759 52 E CB 1.726 31.514 29.700 0.147 0.000 1.182 52 E HN 0.090 nan 8.360 nan 0.000 0.418 53 D N 1.721 122.103 120.400 -0.031 0.000 2.123 53 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 53 D C 1.866 178.062 176.300 -0.173 0.000 0.992 53 D CA 1.653 55.610 54.000 -0.073 0.000 0.833 53 D CB 0.153 40.927 40.800 -0.043 0.000 0.954 53 D HN 0.361 nan 8.370 nan 0.000 0.455 54 V N -0.927 118.800 119.914 -0.311 0.000 2.370 54 V HA -0.287 3.833 4.120 -0.000 0.000 0.252 54 V C 2.316 178.169 176.094 -0.402 0.000 1.068 54 V CA 1.674 63.705 62.300 -0.448 0.000 1.061 54 V CB -1.614 29.777 31.823 -0.719 0.000 0.656 54 V HN 0.117 nan 8.190 nan 0.000 0.455 55 F N 0.985 120.833 119.950 -0.171 0.000 2.641 55 F HA 0.017 4.544 4.527 -0.000 0.000 0.298 55 F C 2.380 178.075 175.800 -0.174 0.000 1.146 55 F CA 0.913 58.798 58.000 -0.191 0.000 1.464 55 F CB -0.526 38.268 39.000 -0.344 0.000 1.101 55 F HN 0.210 nan 8.300 nan 0.000 0.585 56 N N 0.084 118.774 118.700 -0.015 0.000 2.331 56 N HA -0.050 4.690 4.740 -0.000 0.000 0.180 56 N C 1.848 177.385 175.510 0.044 0.000 1.019 56 N CA 1.288 54.345 53.050 0.013 0.000 0.881 56 N CB -0.128 38.355 38.487 -0.007 0.000 0.972 56 N HN 0.301 nan 8.380 nan 0.000 0.435 57 G N -1.727 107.079 108.800 0.009 0.000 3.839 57 G HA2 0.048 4.008 3.960 -0.000 0.000 0.286 57 G HA3 0.048 4.008 3.960 -0.000 0.000 0.286 57 G C -0.461 174.415 174.900 -0.040 0.000 1.005 57 G CA -0.144 44.968 45.100 0.020 0.000 0.824 57 G HN 0.291 nan 8.290 nan 0.000 0.489 58 H N -0.328 118.602 119.070 -0.235 0.000 2.562 58 H HA 0.543 5.099 4.556 -0.000 0.000 0.230 58 H C -1.458 173.656 175.328 -0.357 0.000 1.415 58 H CA -0.545 55.071 56.048 -0.721 0.000 1.454 58 H CB -0.142 29.185 29.762 -0.724 0.000 1.716 58 H HN 0.036 nan 8.280 nan 0.000 0.538 59 F N 1.822 121.801 119.950 0.049 0.000 2.593 59 F HA 0.480 5.007 4.527 -0.000 0.000 0.320 59 F C -2.093 173.752 175.800 0.073 0.000 1.060 59 F CA -2.674 55.317 58.000 -0.014 0.000 0.940 59 F CB 1.531 40.462 39.000 -0.115 0.000 1.268 59 F HN 0.203 nan 8.300 nan 0.000 0.475 60 P HA -0.065 nan 4.420 nan 0.000 0.265 60 P C -0.327 177.077 177.300 0.173 0.000 1.193 60 P CA 0.466 63.681 63.100 0.192 0.000 0.765 60 P CB 0.397 32.183 31.700 0.143 0.000 0.823 61 N N 0.611 119.411 118.700 0.167 0.000 2.725 61 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 61 N C -0.118 175.459 175.510 0.111 0.000 1.103 61 N CA 1.397 54.516 53.050 0.115 0.000 0.707 61 N CB -0.953 37.577 38.487 0.072 0.000 1.043 61 N HN 0.569 nan 8.380 nan 0.000 0.553 62 K N -0.788 119.711 120.400 0.166 0.000 2.517 62 K HA 0.120 4.440 4.320 -0.000 0.000 0.256 62 K C -3.005 173.735 176.600 0.233 0.000 1.588 62 K CA -0.658 55.726 56.287 0.161 0.000 0.828 62 K CB 0.622 33.205 32.500 0.138 0.000 1.398 62 K HN -0.149 nan 8.250 nan 0.000 0.448 63 P HA 0.183 nan 4.420 nan 0.000 0.269 63 P C -0.483 176.965 177.300 0.248 0.000 1.252 63 P CA -0.131 63.096 63.100 0.212 0.000 0.780 63 P CB 0.347 32.015 31.700 -0.053 0.000 0.829 64 I N 4.891 125.724 120.570 0.438 0.000 2.418 64 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 64 I C 0.400 176.893 176.117 0.627 0.000 1.008 64 I CA -1.339 60.231 61.300 0.449 0.000 1.104 64 I CB 0.842 39.044 38.000 0.337 0.000 1.264 64 I HN 0.203 nan 8.210 nan 0.000 0.438 65 F N 8.528 128.736 119.950 0.430 0.000 2.572 65 F HA 0.241 4.768 4.527 -0.000 0.000 0.370 65 F C -1.834 173.948 175.800 -0.029 0.000 1.103 65 F CA -1.293 56.821 58.000 0.188 0.000 1.286 65 F CB 0.437 39.549 39.000 0.186 0.000 1.105 65 F HN 0.276 nan 8.300 nan 0.000 0.583 66 P HA 0.118 nan 4.420 nan 0.000 0.271 66 P C 0.513 177.537 177.300 -0.459 0.000 1.220 66 P CA 0.336 62.975 63.100 -0.768 0.000 0.768 66 P CB 0.929 32.012 31.700 -1.029 0.000 0.848 67 G N 2.880 111.418 108.800 -0.436 0.000 2.446 67 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 67 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 67 G C 1.378 176.158 174.900 -0.200 0.000 1.168 67 G CA 1.171 45.883 45.100 -0.647 0.000 0.771 67 G HN 0.487 nan 8.290 nan 0.000 0.551 68 V N -0.815 118.978 119.914 -0.201 0.000 2.568 68 V HA -0.047 4.073 4.120 -0.000 0.000 0.253 68 V C 2.576 178.636 176.094 -0.055 0.000 1.072 68 V CA 1.622 63.883 62.300 -0.065 0.000 1.084 68 V CB -0.469 31.273 31.823 -0.136 0.000 0.676 68 V HN 0.346 nan 8.190 nan 0.000 0.469 69 L N -0.766 120.358 121.223 -0.165 0.000 2.270 69 L HA 0.088 4.428 4.340 -0.000 0.000 0.210 69 L C 2.581 179.582 176.870 0.217 0.000 1.104 69 L CA 1.141 55.905 54.840 -0.126 0.000 0.804 69 L CB -0.307 41.404 42.059 -0.581 0.000 0.937 69 L HN 0.271 nan 8.230 nan 0.000 0.450 70 I N -0.731 120.045 120.570 0.343 0.000 2.226 70 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 70 I C 2.441 178.786 176.117 0.380 0.000 1.100 70 I CA 1.046 62.654 61.300 0.513 0.000 1.374 70 I CB -0.249 38.068 38.000 0.527 0.000 1.057 70 I HN 0.009 nan 8.210 nan 0.000 0.413 71 V N 0.847 120.948 119.914 0.312 0.000 2.407 71 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 71 V C 2.507 178.734 176.094 0.222 0.000 1.055 71 V CA 2.130 64.577 62.300 0.246 0.000 1.049 71 V CB -0.627 31.321 31.823 0.207 0.000 0.662 71 V HN 0.442 nan 8.190 nan 0.000 0.455 72 E N 1.076 121.387 120.200 0.185 0.000 2.106 72 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 72 E C 2.181 178.791 176.600 0.017 0.000 0.984 72 E CA 1.539 58.050 56.400 0.185 0.000 0.806 72 E CB -0.693 29.075 29.700 0.113 0.000 0.750 72 E HN 0.464 nan 8.360 nan 0.000 0.458 73 G N 0.098 108.882 108.800 -0.027 0.000 2.422 73 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 73 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 73 G C 1.566 175.891 174.900 -0.959 0.000 1.140 73 G CA 0.885 45.743 45.100 -0.403 0.000 0.775 73 G HN 0.265 nan 8.290 nan 0.000 0.545 74 M N 0.649 119.938 119.600 -0.517 0.000 2.254 74 M HA 0.128 4.608 4.480 -0.000 0.000 0.265 74 M C 2.939 179.108 176.300 -0.218 0.000 1.066 74 M CA 1.128 56.221 55.300 -0.346 0.000 1.123 74 M CB 0.004 32.600 32.600 -0.005 0.000 1.388 74 M HN 0.294 nan 8.290 nan 0.000 0.425 75 A N -0.057 122.678 122.820 -0.142 0.000 1.929 75 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 75 A C 1.999 179.434 177.584 -0.249 0.000 1.176 75 A CA 1.211 53.118 52.037 -0.217 0.000 0.628 75 A CB -0.497 18.287 19.000 -0.359 0.000 0.816 75 A HN 0.507 nan 8.150 nan 0.000 0.444 76 Q N -0.351 119.282 119.800 -0.278 0.000 2.119 76 Q HA -0.091 4.248 4.340 -0.000 0.000 0.201 76 Q C 2.396 178.270 176.000 -0.210 0.000 0.972 76 Q CA 1.565 57.187 55.803 -0.302 0.000 0.847 76 Q CB -0.146 28.333 28.738 -0.432 0.000 0.903 76 Q HN 0.631 nan 8.270 nan 0.000 0.433 77 S N 0.306 115.834 115.700 -0.286 0.000 2.356 77 S HA -0.120 4.349 4.470 -0.000 0.000 0.223 77 S C 1.943 176.489 174.600 -0.090 0.000 1.032 77 S CA 1.165 59.252 58.200 -0.188 0.000 1.005 77 S CB -0.562 62.492 63.200 -0.243 0.000 0.867 77 S HN 0.632 nan 8.310 nan 0.000 0.449 78 G N 1.113 109.838 108.800 -0.126 0.000 2.418 78 G HA2 -0.081 3.878 3.960 -0.000 0.000 0.217 78 G HA3 -0.081 3.878 3.960 -0.000 0.000 0.217 78 G C 1.435 176.225 174.900 -0.183 0.000 1.158 78 G CA 0.984 46.013 45.100 -0.118 0.000 0.771 78 G HN 0.563 nan 8.290 nan 0.000 0.545 79 G N 0.258 108.968 108.800 -0.149 0.000 2.422 79 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 79 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 79 G C 1.606 176.521 174.900 0.025 0.000 1.146 79 G CA 0.832 45.865 45.100 -0.111 0.000 0.769 79 G HN 0.369 nan 8.290 nan 0.000 0.547 80 F N 0.737 120.632 119.950 -0.092 0.000 2.134 80 F HA 0.006 4.533 4.527 -0.000 0.000 0.299 80 F C 2.261 177.954 175.800 -0.178 0.000 1.097 80 F CA 1.126 59.066 58.000 -0.101 0.000 1.264 80 F CB -0.107 38.784 39.000 -0.182 0.000 1.001 80 F HN 0.119 nan 8.300 nan 0.000 0.479 81 L N 0.720 121.889 121.223 -0.090 0.000 2.046 81 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 81 L C 2.343 178.867 176.870 -0.577 0.000 1.077 81 L CA 2.118 56.814 54.840 -0.240 0.000 0.747 81 L CB -1.518 40.446 42.059 -0.158 0.000 0.896 81 L HN 0.152 nan 8.230 nan 0.000 0.432 82 A N -1.007 121.285 122.820 -0.880 0.000 1.855 82 A HA -0.161 4.158 4.320 -0.000 0.000 0.215 82 A C 2.193 179.209 177.584 -0.946 0.000 1.191 82 A CA 1.611 52.668 52.037 -1.633 0.000 0.613 82 A CB -1.164 16.575 19.000 -2.103 0.000 0.829 82 A HN 0.426 nan 8.150 nan 0.000 0.442 83 F N 1.270 120.840 119.950 -0.634 0.000 2.027 83 F HA -0.305 4.222 4.527 -0.000 0.000 0.297 83 F C 3.059 178.653 175.800 -0.345 0.000 1.129 83 F CA 2.532 60.328 58.000 -0.339 0.000 1.195 83 F CB -0.709 38.112 39.000 -0.298 0.000 0.960 83 F HN 0.380 nan 8.300 nan 0.000 0.485 84 T N -3.570 110.820 114.554 -0.272 0.000 2.881 84 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 84 T C 1.938 176.533 174.700 -0.175 0.000 1.068 84 T CA 1.421 63.371 62.100 -0.251 0.000 1.131 84 T CB -0.608 68.005 68.868 -0.425 0.000 0.871 84 T HN 0.136 nan 8.240 nan 0.000 0.479 85 S N 0.770 116.302 115.700 -0.280 0.000 2.436 85 S HA 0.168 4.638 4.470 -0.000 0.000 0.228 85 S C 1.766 176.249 174.600 -0.194 0.000 1.014 85 S CA 0.240 58.328 58.200 -0.186 0.000 0.950 85 S CB -0.242 62.840 63.200 -0.196 0.000 0.784 85 S HN 0.213 nan 8.310 nan 0.000 0.504 86 L N -0.096 120.882 121.223 -0.408 0.000 2.062 86 L HA 0.143 4.483 4.340 -0.000 0.000 0.202 86 L C 1.087 177.588 176.870 -0.615 0.000 1.079 86 L CA 1.413 55.834 54.840 -0.699 0.000 0.755 86 L CB -1.113 40.033 42.059 -1.521 0.000 0.913 86 L HN 0.509 nan 8.230 nan 0.000 0.445 87 W N 0.188 121.484 121.300 -0.006 0.000 2.693 87 W HA 0.488 5.148 4.660 -0.000 0.000 0.415 87 W C 1.015 177.535 176.519 0.002 0.000 0.932 87 W CA 0.188 57.537 57.345 0.006 0.000 2.200 87 W CB -0.788 28.675 29.460 0.006 0.000 1.188 87 W HN 0.268 nan 8.180 nan 0.000 0.665 88 G N 2.074 110.957 108.800 0.137 0.000 2.598 88 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.269 88 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.269 88 G C -0.751 174.241 174.900 0.152 0.000 1.289 88 G CA -0.198 44.984 45.100 0.137 0.000 0.926 88 G HN 0.195 nan 8.290 nan 0.000 0.567 89 F N 2.633 122.617 119.950 0.056 0.000 2.515 89 F HA 0.478 5.005 4.527 -0.000 0.000 0.353 89 F C 0.318 176.154 175.800 0.059 0.000 1.213 89 F CA -0.294 57.732 58.000 0.043 0.000 1.194 89 F CB 0.403 39.481 39.000 0.130 0.000 1.488 89 F HN 0.335 nan 8.300 nan 0.000 0.619 90 D N 7.536 127.800 120.400 -0.228 0.000 2.438 90 D HA 0.283 4.923 4.640 -0.000 0.000 0.257 90 D C -2.061 174.047 176.300 -0.319 0.000 1.148 90 D CA -2.135 51.762 54.000 -0.170 0.000 0.902 90 D CB 1.745 42.517 40.800 -0.046 0.000 1.062 90 D HN 0.209 nan 8.370 nan 0.000 0.518 91 P HA -0.083 nan 4.420 nan 0.000 0.223 91 P C 1.041 178.218 177.300 -0.205 0.000 1.144 91 P CA 0.712 63.631 63.100 -0.303 0.000 0.783 91 P CB 0.634 32.234 31.700 -0.167 0.000 0.771 92 E N -0.464 119.635 120.200 -0.168 0.000 2.051 92 E HA -0.022 4.328 4.350 -0.000 0.000 0.189 92 E C 2.033 178.518 176.600 -0.190 0.000 0.979 92 E CA 0.943 57.257 56.400 -0.144 0.000 0.803 92 E CB -0.599 29.038 29.700 -0.105 0.000 0.761 92 E HN 0.346 nan 8.360 nan 0.000 0.451 93 I N 1.089 121.502 120.570 -0.260 0.000 2.546 93 I HA -0.124 4.046 4.170 -0.000 0.000 0.255 93 I C 2.350 178.283 176.117 -0.307 0.000 1.163 93 I CA 0.745 61.818 61.300 -0.378 0.000 1.457 93 I CB -0.404 37.170 38.000 -0.709 0.000 1.092 93 I HN -0.070 nan 8.210 nan 0.000 0.434 94 A N 1.296 123.966 122.820 -0.249 0.000 2.070 94 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 94 A C 2.253 179.752 177.584 -0.142 0.000 1.159 94 A CA 1.277 53.191 52.037 -0.205 0.000 0.656 94 A CB -0.418 18.298 19.000 -0.474 0.000 0.800 94 A HN 0.350 nan 8.150 nan 0.000 0.453 95 K N -0.412 119.900 120.400 -0.146 0.000 2.280 95 K HA -0.085 4.235 4.320 -0.000 0.000 0.202 95 K C 1.397 177.950 176.600 -0.079 0.000 1.047 95 K CA 1.548 57.773 56.287 -0.104 0.000 0.942 95 K CB -0.160 32.282 32.500 -0.097 0.000 0.739 95 K HN 0.681 nan 8.250 nan 0.000 0.457 96 T N -1.452 113.049 114.554 -0.089 0.000 3.134 96 T HA 0.191 4.541 4.350 -0.000 0.000 0.260 96 T C 0.078 174.755 174.700 -0.038 0.000 1.027 96 T CA -0.571 61.487 62.100 -0.070 0.000 0.913 96 T CB 0.251 69.062 68.868 -0.095 0.000 1.046 96 T HN -0.195 nan 8.240 nan 0.000 0.553 97 K N 1.819 122.231 120.400 0.020 0.000 2.328 97 K HA 0.729 5.048 4.320 -0.000 0.000 0.246 97 K C -0.334 176.341 176.600 0.125 0.000 0.955 97 K CA -0.905 55.439 56.287 0.095 0.000 0.817 97 K CB 2.676 35.313 32.500 0.229 0.000 1.208 97 K HN 0.477 nan 8.250 nan 0.000 0.432 98 I N -2.821 117.792 120.570 0.073 0.000 3.042 98 I HA 0.548 4.717 4.170 -0.000 0.000 0.310 98 I C -0.750 175.380 176.117 0.022 0.000 1.117 98 I CA -1.315 60.000 61.300 0.024 0.000 1.003 98 I CB 2.146 40.133 38.000 -0.022 0.000 1.228 98 I HN 0.065 nan 8.210 nan 0.000 0.443 99 V N 3.349 123.261 119.914 -0.002 0.000 2.328 99 V HA 0.681 4.801 4.120 -0.000 0.000 0.278 99 V C 0.392 176.484 176.094 -0.004 0.000 1.021 99 V CA -0.362 61.945 62.300 0.012 0.000 0.838 99 V CB 0.935 32.849 31.823 0.152 0.000 0.999 99 V HN 0.874 nan 8.190 nan 0.000 0.447 100 A N 5.363 128.174 122.820 -0.015 0.000 2.260 100 A HA 0.727 5.047 4.320 -0.000 0.000 0.314 100 A C -0.719 176.885 177.584 0.034 0.000 1.257 100 A CA -0.377 51.678 52.037 0.031 0.000 0.871 100 A CB 0.243 19.264 19.000 0.033 0.000 1.166 100 A HN 0.585 nan 8.150 nan 0.000 0.522 101 F N 2.709 122.681 119.950 0.037 0.000 2.495 101 F HA 0.301 4.827 4.527 -0.000 0.000 0.365 101 F C 1.239 177.056 175.800 0.029 0.000 1.090 101 F CA 0.008 58.030 58.000 0.036 0.000 1.235 101 F CB 1.009 40.029 39.000 0.033 0.000 1.119 101 F HN 0.675 nan 8.300 nan 0.000 0.562 102 M N 1.361 121.161 119.600 0.332 0.000 2.906 102 M HA 0.113 4.593 4.480 -0.000 0.000 0.252 102 M C 0.267 176.683 176.300 0.194 0.000 1.359 102 M CA 0.587 56.007 55.300 0.199 0.000 1.239 102 M CB 0.388 33.060 32.600 0.119 0.000 1.229 102 M HN 0.597 nan 8.290 nan 0.000 0.547 103 T N -0.905 113.797 114.554 0.246 0.000 2.864 103 T HA 0.758 5.107 4.350 -0.000 0.000 0.299 103 T C -0.856 173.967 174.700 0.206 0.000 1.166 103 T CA -0.794 61.403 62.100 0.162 0.000 1.007 103 T CB 2.480 71.411 68.868 0.104 0.000 1.219 103 T HN 0.121 nan 8.240 nan 0.000 0.506 104 I N 0.991 121.616 120.570 0.091 0.000 2.644 104 I HA 0.641 4.811 4.170 -0.000 0.000 0.291 104 I C -1.567 174.573 176.117 0.037 0.000 1.180 104 I CA -0.587 60.756 61.300 0.072 0.000 1.040 104 I CB 2.360 40.330 38.000 -0.050 0.000 1.255 104 I HN 0.774 nan 8.210 nan 0.000 0.422 105 D N 4.814 125.238 120.400 0.039 0.000 2.622 105 D HA 0.333 4.972 4.640 -0.000 0.000 0.255 105 D C -0.884 175.418 176.300 0.003 0.000 1.246 105 D CA -0.339 53.672 54.000 0.018 0.000 0.795 105 D CB 1.618 42.432 40.800 0.024 0.000 1.369 105 D HN 0.383 nan 8.370 nan 0.000 0.425 106 K N -0.455 119.939 120.400 -0.009 0.000 3.035 106 K HA -0.132 4.188 4.320 -0.000 0.000 0.262 106 K C -0.191 176.374 176.600 -0.059 0.000 1.024 106 K CA 0.563 56.836 56.287 -0.023 0.000 0.748 106 K CB -2.466 30.029 32.500 -0.008 0.000 1.247 106 K HN 0.326 nan 8.250 nan 0.000 0.482 107 V N -0.312 119.544 119.914 -0.095 0.000 2.481 107 V HA 0.527 4.647 4.120 -0.000 0.000 0.286 107 V C -0.012 175.889 176.094 -0.322 0.000 1.042 107 V CA -0.379 61.791 62.300 -0.216 0.000 0.928 107 V CB 1.065 32.756 31.823 -0.221 0.000 0.986 107 V HN 0.339 nan 8.190 nan 0.000 0.462 108 K N 5.902 126.038 120.400 -0.441 0.000 2.464 108 K HA 0.565 4.885 4.320 -0.000 0.000 0.253 108 K C -1.723 174.566 176.600 -0.518 0.000 0.933 108 K CA -0.281 55.784 56.287 -0.370 0.000 0.801 108 K CB 2.515 34.932 32.500 -0.139 0.000 1.271 108 K HN 0.618 nan 8.250 nan 0.000 0.430 109 F N 2.070 122.061 119.950 0.067 0.000 2.375 109 F HA 0.404 4.931 4.527 -0.000 0.000 0.361 109 F C 1.294 177.137 175.800 0.071 0.000 1.117 109 F CA -0.645 57.403 58.000 0.080 0.000 1.037 109 F CB 1.424 40.479 39.000 0.091 0.000 1.192 109 F HN 0.405 nan 8.300 nan 0.000 0.452 110 R N 2.370 122.990 120.500 0.200 0.000 2.074 110 R HA 0.358 4.698 4.340 -0.000 0.000 0.218 110 R C -0.135 176.246 176.300 0.135 0.000 1.137 110 R CA 0.703 56.883 56.100 0.133 0.000 0.998 110 R CB 0.384 30.736 30.300 0.087 0.000 0.895 110 R HN 0.448 nan 8.270 nan 0.000 0.442 111 I N 2.661 123.320 120.570 0.149 0.000 2.498 111 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 111 I C -2.380 173.827 176.117 0.151 0.000 1.032 111 I CA -2.768 58.607 61.300 0.125 0.000 1.073 111 I CB 2.319 40.375 38.000 0.093 0.000 1.251 111 I HN -0.078 nan 8.210 nan 0.000 0.426 112 P HA 0.101 nan 4.420 nan 0.000 0.271 112 P C -0.521 176.871 177.300 0.153 0.000 1.216 112 P CA -0.061 63.130 63.100 0.152 0.000 0.771 112 P CB 1.257 33.040 31.700 0.138 0.000 0.864 113 V N 4.092 124.122 119.914 0.193 0.000 2.509 113 V HA 0.454 4.574 4.120 -0.000 0.000 0.284 113 V C 0.984 177.215 176.094 0.229 0.000 1.047 113 V CA 0.251 62.659 62.300 0.180 0.000 0.952 113 V CB 1.213 33.146 31.823 0.184 0.000 0.988 113 V HN 0.898 nan 8.190 nan 0.000 0.469 114 T N 3.068 117.709 114.554 0.145 0.000 2.841 114 T HA 0.581 4.931 4.350 -0.000 0.000 0.296 114 T C -3.160 171.557 174.700 0.029 0.000 1.166 114 T CA -2.383 59.786 62.100 0.114 0.000 1.007 114 T CB 1.985 70.889 68.868 0.061 0.000 1.253 114 T HN 0.317 nan 8.240 nan 0.000 0.511 115 P HA 0.317 nan 4.420 nan 0.000 0.264 115 P C 1.108 178.394 177.300 -0.024 0.000 1.183 115 P CA 1.705 64.753 63.100 -0.086 0.000 0.763 115 P CB 0.135 31.739 31.700 -0.160 0.000 0.807 116 G N 1.735 110.536 108.800 0.002 0.000 2.213 116 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.226 116 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.226 116 G C -0.091 174.803 174.900 -0.011 0.000 0.992 116 G CA -0.348 44.751 45.100 -0.002 0.000 0.632 116 G HN 0.497 nan 8.290 nan 0.000 0.511 117 D N 0.156 120.547 120.400 -0.016 0.000 2.264 117 D HA 0.528 5.168 4.640 -0.000 0.000 0.249 117 D C 0.598 176.865 176.300 -0.055 0.000 1.070 117 D CA -0.254 53.726 54.000 -0.034 0.000 0.912 117 D CB 1.029 41.811 40.800 -0.030 0.000 1.193 117 D HN 0.399 nan 8.370 nan 0.000 0.427 118 R N 2.020 122.475 120.500 -0.075 0.000 2.215 118 R HA 0.328 4.668 4.340 -0.000 0.000 0.336 118 R C -1.102 175.122 176.300 -0.126 0.000 0.996 118 R CA -0.759 55.282 56.100 -0.099 0.000 0.847 118 R CB 0.283 30.472 30.300 -0.185 0.000 1.127 118 R HN 0.203 nan 8.270 nan 0.000 0.465 119 L N 4.416 125.540 121.223 -0.166 0.000 2.282 119 L HA 0.280 4.620 4.340 -0.000 0.000 0.287 119 L C -0.390 176.231 176.870 -0.416 0.000 1.075 119 L CA 0.198 54.873 54.840 -0.274 0.000 0.839 119 L CB 0.991 42.827 42.059 -0.372 0.000 1.219 119 L HN 0.645 nan 8.230 nan 0.000 0.434 120 E N 4.032 124.073 120.200 -0.266 0.000 2.200 120 E HA 0.208 4.558 4.350 -0.000 0.000 0.283 120 E C -1.387 175.044 176.600 -0.280 0.000 1.015 120 E CA -0.511 55.740 56.400 -0.249 0.000 0.819 120 E CB 0.587 30.249 29.700 -0.062 0.000 1.081 120 E HN 0.555 nan 8.360 nan 0.000 0.397 121 Y N 3.048 123.276 120.300 -0.121 0.000 2.320 121 Y HA 0.265 4.815 4.550 -0.000 0.000 0.334 121 Y C 0.093 175.783 175.900 -0.349 0.000 1.055 121 Y CA -0.800 57.230 58.100 -0.116 0.000 1.143 121 Y CB 1.125 39.547 38.460 -0.063 0.000 1.193 121 Y HN 0.438 nan 8.280 nan 0.000 0.477 122 H N 5.210 124.399 119.070 0.199 0.000 2.887 122 H HA 0.407 4.963 4.556 -0.000 0.000 0.300 122 H C -1.307 174.085 175.328 0.106 0.000 1.038 122 H CA -0.540 55.582 56.048 0.124 0.000 1.352 122 H CB 1.294 31.106 29.762 0.085 0.000 1.473 122 H HN 0.549 nan 8.280 nan 0.000 0.503 123 L N 2.684 123.997 121.223 0.150 0.000 2.341 123 L HA 0.367 4.707 4.340 -0.000 0.000 0.267 123 L C 0.119 177.051 176.870 0.102 0.000 1.009 123 L CA -0.635 54.273 54.840 0.113 0.000 0.819 123 L CB 2.387 44.487 42.059 0.068 0.000 1.323 123 L HN 0.623 nan 8.230 nan 0.000 0.425 124 E N 0.781 121.038 120.200 0.096 0.000 2.317 124 E HA 0.588 4.937 4.350 -0.000 0.000 0.270 124 E C -1.535 175.125 176.600 0.099 0.000 0.885 124 E CA -0.974 55.482 56.400 0.093 0.000 0.760 124 E CB 2.151 31.901 29.700 0.083 0.000 1.227 124 E HN 0.190 nan 8.360 nan 0.000 0.434 125 V N 4.117 124.101 119.914 0.117 0.000 2.479 125 V HA 0.018 4.138 4.120 -0.000 0.000 0.281 125 V C 1.039 177.186 176.094 0.088 0.000 1.031 125 V CA 0.121 62.506 62.300 0.142 0.000 1.038 125 V CB 0.354 32.293 31.823 0.193 0.000 0.981 125 V HN 0.728 nan 8.190 nan 0.000 0.478 126 L N 3.245 124.512 121.223 0.073 0.000 2.286 126 L HA 0.338 4.678 4.340 -0.000 0.000 0.203 126 L C 0.632 177.508 176.870 0.011 0.000 1.068 126 L CA 0.670 55.534 54.840 0.039 0.000 0.811 126 L CB 0.005 42.087 42.059 0.039 0.000 0.989 126 L HN 0.494 nan 8.230 nan 0.000 0.467 127 K N -0.581 119.820 120.400 0.001 0.000 2.546 127 K HA 0.407 4.727 4.320 -0.000 0.000 0.264 127 K C -1.619 174.909 176.600 -0.120 0.000 0.937 127 K CA -0.467 55.785 56.287 -0.058 0.000 0.833 127 K CB 2.636 35.102 32.500 -0.055 0.000 1.378 127 K HN 0.023 nan 8.250 nan 0.000 0.432 128 H N 1.346 120.179 119.070 -0.394 0.000 2.947 128 H HA 0.432 4.988 4.556 -0.000 0.000 0.354 128 H C -1.329 173.646 175.328 -0.588 0.000 1.085 128 H CA -0.733 54.846 56.048 -0.782 0.000 1.253 128 H CB 1.304 30.340 29.762 -1.211 0.000 1.757 128 H HN 0.221 nan 8.280 nan 0.000 0.523 129 K N 3.947 124.071 120.400 -0.461 0.000 2.729 129 K HA 0.266 4.585 4.320 -0.000 0.000 0.269 129 K C 0.443 176.911 176.600 -0.220 0.000 1.065 129 K CA 0.275 56.303 56.287 -0.432 0.000 1.000 129 K CB 1.291 33.631 32.500 -0.266 0.000 1.283 129 K HN 1.099 nan 8.250 nan 0.000 0.491 130 G N 2.864 111.553 108.800 -0.185 0.000 2.565 130 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.295 130 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.295 130 G C 0.828 175.786 174.900 0.097 0.000 1.165 130 G CA 0.524 45.614 45.100 -0.016 0.000 0.977 130 G HN 0.508 nan 8.290 nan 0.000 0.546 131 M N 0.827 120.479 119.600 0.088 0.000 2.541 131 M HA 0.340 4.820 4.480 -0.000 0.000 0.252 131 M C 0.945 177.383 176.300 0.232 0.000 1.125 131 M CA 0.536 55.927 55.300 0.151 0.000 1.091 131 M CB 0.180 32.835 32.600 0.091 0.000 1.420 131 M HN 0.274 nan 8.290 nan 0.000 0.486 132 I N 0.393 121.023 120.570 0.099 0.000 2.395 132 I HA 0.101 4.271 4.170 -0.000 0.000 0.289 132 I C -1.221 174.872 176.117 -0.040 0.000 1.023 132 I CA -0.147 61.197 61.300 0.074 0.000 1.350 132 I CB 0.453 38.448 38.000 -0.008 0.000 1.409 132 I HN 0.137 nan 8.210 nan 0.000 0.507 133 W N 4.822 126.085 121.300 -0.062 0.000 2.957 133 W HA 0.456 5.116 4.660 -0.000 0.000 0.336 133 W C -0.443 176.045 176.519 -0.052 0.000 1.087 133 W CA -0.487 56.816 57.345 -0.070 0.000 1.235 133 W CB 1.299 30.664 29.460 -0.158 0.000 1.399 133 W HN 0.346 nan 8.180 nan 0.000 0.480 134 Q N 2.949 122.838 119.800 0.149 0.000 2.331 134 Q HA 0.691 5.031 4.340 -0.000 0.000 0.267 134 Q C -0.881 175.190 176.000 0.118 0.000 1.006 134 Q CA -0.646 55.218 55.803 0.101 0.000 0.818 134 Q CB 1.893 30.661 28.738 0.050 0.000 1.276 134 Q HN 0.508 nan 8.270 nan 0.000 0.450 135 V N -0.083 119.892 119.914 0.101 0.000 3.074 135 V HA 1.060 5.180 4.120 -0.000 0.000 0.314 135 V C -0.371 175.769 176.094 0.077 0.000 1.117 135 V CA -0.482 61.873 62.300 0.092 0.000 1.014 135 V CB 1.914 33.783 31.823 0.076 0.000 1.057 135 V HN 0.793 nan 8.190 nan 0.000 0.438 136 G N -1.084 107.762 108.800 0.075 0.000 2.759 136 G HA2 0.875 4.835 3.960 -0.000 0.000 0.297 136 G HA3 0.875 4.835 3.960 -0.000 0.000 0.297 136 G C -0.484 174.463 174.900 0.078 0.000 1.434 136 G CA 0.188 45.329 45.100 0.069 0.000 0.980 136 G HN 1.739 nan 8.290 nan 0.000 0.531 137 G N -0.545 108.304 108.800 0.081 0.000 2.435 137 G HA2 0.821 4.781 3.960 -0.000 0.000 0.228 137 G HA3 0.821 4.781 3.960 -0.000 0.000 0.228 137 G C -0.409 174.554 174.900 0.106 0.000 1.198 137 G CA 0.918 46.080 45.100 0.102 0.000 0.948 137 G HN 1.687 nan 8.290 nan 0.000 0.487 138 T N -2.346 112.303 114.554 0.158 0.000 2.887 138 T HA 0.831 5.181 4.350 -0.000 0.000 0.292 138 T C -0.613 174.229 174.700 0.236 0.000 1.087 138 T CA 0.031 62.225 62.100 0.156 0.000 1.009 138 T CB 1.862 70.797 68.868 0.111 0.000 1.203 138 T HN 2.035 nan 8.240 nan 0.000 0.518 139 A N 1.193 124.137 122.820 0.207 0.000 2.311 139 A HA 0.704 5.024 4.320 -0.000 0.000 0.306 139 A C -0.509 177.169 177.584 0.157 0.000 1.189 139 A CA -0.738 51.430 52.037 0.219 0.000 0.791 139 A CB 0.920 20.071 19.000 0.251 0.000 1.172 139 A HN 0.763 nan 8.150 nan 0.000 0.481 140 Q N 0.652 120.540 119.800 0.147 0.000 2.345 140 Q HA 0.699 5.038 4.340 -0.000 0.000 0.268 140 Q C -1.298 174.723 176.000 0.035 0.000 1.054 140 Q CA -0.854 55.009 55.803 0.101 0.000 0.835 140 Q CB 3.045 31.860 28.738 0.128 0.000 1.339 140 Q HN 0.469 nan 8.270 nan 0.000 0.447 141 V N 2.050 121.976 119.914 0.020 0.000 2.482 141 V HA 0.125 4.245 4.120 -0.000 0.000 0.295 141 V C -0.615 175.474 176.094 -0.009 0.000 1.026 141 V CA -0.420 61.874 62.300 -0.010 0.000 0.856 141 V CB 1.551 33.373 31.823 -0.002 0.000 1.001 141 V HN 0.980 nan 8.190 nan 0.000 0.424 142 D N 4.341 124.724 120.400 -0.028 0.000 2.708 142 D HA -0.155 4.484 4.640 -0.000 0.000 0.236 142 D C 1.236 177.527 176.300 -0.016 0.000 1.146 142 D CA 2.239 56.222 54.000 -0.027 0.000 0.662 142 D CB -0.916 39.871 40.800 -0.022 0.000 1.059 142 D HN 1.410 nan 8.370 nan 0.000 0.428 143 G N -0.899 107.895 108.800 -0.011 0.000 2.579 143 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.222 143 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.222 143 G C 0.515 175.406 174.900 -0.014 0.000 1.201 143 G CA 0.328 45.419 45.100 -0.016 0.000 0.710 143 G HN 0.586 nan 8.290 nan 0.000 0.516 144 K N 0.568 120.967 120.400 -0.001 0.000 2.276 144 K HA 0.511 4.831 4.320 -0.000 0.000 0.259 144 K C 0.234 176.845 176.600 0.017 0.000 1.001 144 K CA -0.216 56.075 56.287 0.007 0.000 0.927 144 K CB 1.602 34.112 32.500 0.017 0.000 0.969 144 K HN 0.099 nan 8.250 nan 0.000 0.490 145 V N 2.716 122.642 119.914 0.020 0.000 2.432 145 V HA -0.010 4.109 4.120 -0.000 0.000 0.271 145 V C 0.878 177.008 176.094 0.061 0.000 1.046 145 V CA -0.012 62.310 62.300 0.037 0.000 0.945 145 V CB 1.329 33.166 31.823 0.024 0.000 0.992 145 V HN 0.655 nan 8.190 nan 0.000 0.471 146 V N 4.588 124.555 119.914 0.088 0.000 2.992 146 V HA 0.533 4.653 4.120 -0.000 0.000 0.250 146 V C 0.751 176.942 176.094 0.163 0.000 1.090 146 V CA 1.386 63.760 62.300 0.123 0.000 1.101 146 V CB 0.631 32.532 31.823 0.131 0.000 0.743 146 V HN 0.977 nan 8.190 nan 0.000 0.468 147 A N 0.040 122.938 122.820 0.131 0.000 2.601 147 A HA 0.751 5.071 4.320 -0.000 0.000 0.291 147 A C -1.331 176.265 177.584 0.019 0.000 1.075 147 A CA -0.491 51.587 52.037 0.067 0.000 0.671 147 A CB 1.323 20.425 19.000 0.170 0.000 1.277 147 A HN 0.360 nan 8.150 nan 0.000 0.417 148 E N -0.118 120.034 120.200 -0.080 0.000 2.366 148 E HA 0.807 5.157 4.350 -0.000 0.000 0.278 148 E C -0.676 175.873 176.600 -0.085 0.000 0.923 148 E CA -0.658 55.719 56.400 -0.039 0.000 0.761 148 E CB 2.169 31.853 29.700 -0.026 0.000 1.231 148 E HN 1.955 nan 8.360 nan 0.000 0.443 149 A N 1.881 124.692 122.820 -0.015 0.000 2.566 149 A HA 0.633 4.953 4.320 -0.000 0.000 0.290 149 A C -1.631 175.976 177.584 0.039 0.000 1.071 149 A CA -0.844 51.188 52.037 -0.008 0.000 0.658 149 A CB 1.886 20.889 19.000 0.004 0.000 1.285 149 A HN 0.645 nan 8.150 nan 0.000 0.427 150 E N 0.128 120.359 120.200 0.051 0.000 2.308 150 E HA 0.607 4.957 4.350 -0.000 0.000 0.275 150 E C -1.458 175.206 176.600 0.107 0.000 0.890 150 E CA -0.778 55.664 56.400 0.070 0.000 0.754 150 E CB 2.557 32.287 29.700 0.050 0.000 1.207 150 E HN 0.730 nan 8.360 nan 0.000 0.426 151 L N -0.517 120.784 121.223 0.130 0.000 2.568 151 L HA 0.672 5.012 4.340 -0.000 0.000 0.257 151 L C -1.431 175.519 176.870 0.132 0.000 1.024 151 L CA -0.910 54.049 54.840 0.198 0.000 0.854 151 L CB 1.387 43.689 42.059 0.404 0.000 1.460 151 L HN 0.518 nan 8.230 nan 0.000 0.409 152 K N 0.839 121.326 120.400 0.144 0.000 2.316 152 K HA 0.914 5.234 4.320 -0.000 0.000 0.251 152 K C -1.358 175.263 176.600 0.035 0.000 0.934 152 K CA -0.284 56.054 56.287 0.086 0.000 0.802 152 K CB 2.277 34.827 32.500 0.084 0.000 1.171 152 K HN 1.100 nan 8.250 nan 0.000 0.426 153 A N 3.968 126.782 122.820 -0.012 0.000 2.549 153 A HA 0.589 4.909 4.320 -0.000 0.000 0.297 153 A C -1.069 176.517 177.584 0.004 0.000 1.061 153 A CA -1.013 50.970 52.037 -0.090 0.000 0.690 153 A CB 1.253 20.067 19.000 -0.309 0.000 1.287 153 A HN 0.858 nan 8.150 nan 0.000 0.402 154 M N 1.067 120.666 119.600 -0.002 0.000 2.578 154 M HA 0.773 5.253 4.480 -0.000 0.000 0.321 154 M C -1.343 174.935 176.300 -0.038 0.000 1.182 154 M CA -0.312 55.005 55.300 0.028 0.000 0.965 154 M CB 1.435 34.058 32.600 0.039 0.000 1.694 154 M HN 0.419 nan 8.290 nan 0.000 0.461 155 I N 2.980 123.515 120.570 -0.058 0.000 2.395 155 I HA 0.440 4.610 4.170 -0.000 0.000 0.282 155 I C 0.287 176.383 176.117 -0.035 0.000 1.107 155 I CA -0.475 60.726 61.300 -0.165 0.000 1.210 155 I CB 0.423 38.163 38.000 -0.432 0.000 1.456 155 I HN 0.982 nan 8.210 nan 0.000 0.504 156 A N 5.837 128.650 122.820 -0.012 0.000 2.336 156 A HA 0.547 4.867 4.320 -0.000 0.000 0.278 156 A C 0.276 177.870 177.584 0.018 0.000 1.371 156 A CA -0.336 51.711 52.037 0.018 0.000 0.842 156 A CB 0.552 19.560 19.000 0.014 0.000 1.363 156 A HN 0.489 nan 8.150 nan 0.000 0.517 157 E N -0.496 119.712 120.200 0.014 0.000 2.232 157 E HA 0.324 4.674 4.350 -0.000 0.000 0.265 157 E C -0.372 176.226 176.600 -0.004 0.000 1.001 157 E CA -0.676 55.725 56.400 0.001 0.000 0.870 157 E CB 0.918 30.617 29.700 -0.002 0.000 1.175 157 E HN 0.508 nan 8.360 nan 0.000 0.407 158 R N 1.656 122.148 120.500 -0.012 0.000 3.192 158 R HA 0.027 4.367 4.340 -0.000 0.000 0.264 158 R C 0.231 176.524 176.300 -0.013 0.000 1.464 158 R CA -0.054 56.037 56.100 -0.014 0.000 1.309 158 R CB -0.701 29.586 30.300 -0.022 0.000 1.283 158 R HN 0.631 nan 8.270 nan 0.000 0.584 159 E N 0.000 120.195 120.200 -0.009 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 159 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440